PC-Compounds ::= {
{
id {
id cid 44145122
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281
},
element {
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 1
},
{
aid 27,
value -1
},
{
aid 34,
value -1
}
}
},
bonds {
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
38,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53,
53,
54,
55,
55,
56,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
72,
72,
73,
74,
74,
75,
75,
76,
76,
78,
78,
79,
79,
80,
80,
81,
81,
82,
83,
83,
84,
86,
86,
87,
87,
88,
89,
89,
89,
90,
90,
91,
92,
92,
92,
93,
93,
93,
94,
94,
95,
95,
95,
96,
96,
97,
97,
98,
99,
99,
99,
100,
100,
101,
101,
101,
102,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
105,
106,
106,
106,
107,
107,
107,
108,
108,
108,
109,
109,
109,
110,
110,
110,
111,
111,
111,
112,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
115,
116,
116,
116,
117,
117,
117,
118,
118,
118,
119,
119,
119,
120,
120,
120,
121,
121,
121,
122,
122,
122,
123,
123,
123,
124,
124,
124,
125,
125,
125,
126,
126,
126,
127,
127,
127,
128,
128,
128,
129,
129,
129,
130,
130,
130,
131,
131,
131
},
aid2 {
47,
52,
46,
53,
51,
54,
52,
60,
53,
57,
50,
62,
54,
66,
62,
65,
61,
68,
49,
167,
68,
71,
55,
174,
59,
175,
75,
82,
63,
179,
64,
180,
67,
182,
69,
185,
73,
186,
74,
187,
76,
188,
82,
93,
78,
189,
79,
190,
77,
77,
80,
194,
81,
197,
83,
203,
86,
204,
84,
85,
85,
87,
206,
88,
90,
211,
91,
96,
214,
98,
48,
84,
158,
56,
88,
166,
70,
91,
178,
94,
98,
212,
47,
49,
132,
51,
133,
50,
52,
134,
54,
135,
55,
136,
69,
137,
138,
58,
77,
139,
60,
140,
57,
59,
141,
67,
142,
59,
143,
144,
145,
76,
146,
63,
65,
147,
64,
148,
64,
149,
150,
81,
151,
74,
75,
152,
79,
153,
72,
85,
154,
155,
71,
73,
156,
80,
157,
73,
159,
160,
161,
78,
162,
83,
163,
164,
165,
82,
168,
87,
169,
86,
170,
171,
172,
173,
176,
177,
89,
90,
181,
183,
184,
92,
191,
192,
193,
195,
196,
95,
198,
199,
200,
94,
201,
202,
96,
205,
207,
208,
209,
97,
210,
100,
213,
99,
101,
215,
216,
102,
217,
103,
218,
219,
104,
220,
221,
105,
222,
223,
106,
224,
225,
107,
226,
227,
108,
228,
229,
109,
230,
231,
110,
232,
233,
111,
234,
235,
112,
236,
237,
113,
238,
239,
114,
240,
241,
115,
242,
243,
116,
244,
245,
117,
246,
247,
118,
248,
249,
119,
250,
251,
120,
252,
253,
121,
254,
255,
122,
256,
257,
123,
258,
259,
124,
260,
261,
125,
262,
263,
126,
264,
265,
127,
266,
267,
128,
268,
269,
129,
270,
271,
130,
272,
273,
131,
274,
275,
276,
277,
278,
279,
280,
281
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 46,
above 4,
top 47,
bottom 49,
below 132,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 3,
top 46,
bottom 51,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 42,
top 50,
bottom 52,
below 134,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 12,
top 46,
bottom 54,
below 135,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 48,
bottom 55,
below 136,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 47,
bottom 69,
below 137,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 3,
top 6,
bottom 48,
below 138,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 4,
top 7,
bottom 58,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 9,
bottom 49,
below 139,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 50,
bottom 60,
below 140,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 43,
top 57,
bottom 59,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 56,
bottom 67,
below 142,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 15,
top 56,
bottom 58,
below 145,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 55,
bottom 76,
below 146,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 11,
top 63,
bottom 65,
below 147,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 8,
top 10,
bottom 64,
below 148,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 61,
bottom 64,
below 149,
parity any,
type tetrahedral
},
tetrahedral {
center 64,
above 18,
top 62,
bottom 63,
below 150,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 10,
top 61,
bottom 81,
below 151,
parity any,
type tetrahedral
},
tetrahedral {
center 66,
above 9,
top 74,
bottom 75,
below 152,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 19,
top 79,
bottom 57,
below 153,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 11,
top 13,
bottom 72,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 44,
top 71,
bottom 73,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 13,
top 70,
bottom 80,
below 157,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 21,
top 70,
bottom 72,
below 161,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 22,
top 66,
bottom 78,
below 162,
parity any,
type tetrahedral
},
tetrahedral {
center 75,
above 16,
top 66,
bottom 83,
below 163,
parity any,
type tetrahedral
},
tetrahedral {
center 78,
above 25,
top 74,
bottom 82,
below 168,
parity any,
type tetrahedral
},
tetrahedral {
center 79,
above 26,
top 87,
bottom 67,
below 169,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 29,
top 86,
bottom 71,
below 170,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 16,
top 24,
bottom 78,
below 173,
parity any,
type tetrahedral
},
tetrahedral {
center 86,
above 32,
top 90,
bottom 80,
below 181,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 45,
top 93,
bottom 96,
below 205,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 40,
top 94,
bottom 97,
below 210,
parity clockwise,
type tetrahedral
},
planar {
left 97,
ltop 96,
lbottom 213,
right 100,
rtop 217,
rbottom 102,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
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},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-up,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
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wavy,
wedge-up,
wavy,
wedge-up,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-up,
wavy,
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wedge-up,
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},
aid1 {
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
70,
71,
73,
74,
75,
78,
79,
80,
82,
86,
94,
96
},
aid2 {
4,
3,
42,
12,
8,
69,
3,
77,
9,
14,
43,
7,
15,
76,
11,
8,
17,
18,
81,
9,
19,
85,
44,
13,
21,
22,
83,
25,
26,
29,
24,
32,
45,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 323, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 39
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 23
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 59
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FBE300000000000000000000000000000000000002448
91224000000000000000001E0010080000083CF18007020802C00600880021D218020000002000
000808814800081314120081042750000796009F1003FAF9AF9000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-a
cetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydrop
yran-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(oct
adecanoylamino)icos-4-enoxy]tetrahydropyran-3-yl]oxy-5-hydroxy-2-(hydroxymethy
l)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy
-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-6-[(1S,2S)-
1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[[6-[[3-acetamido-2-[[4-[[(5R)
-5-acetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-2-oxan
yl]oxy]-6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(1-oxooct
adecylamino)eicos-4-enoxy]-3-oxanyl]oxy]-5-hydroxy-2-(hydroxymethyl)-3-oxanyl]
oxy]-5-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)
-3-oxanyl]oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(
5R)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-
trihydroxypropyl]oxan-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E
,2S,3R)-3-hydroxy-2-(octadecanoylamino)icos-4-enoxy]oxan-3-yl]ox
y-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-y
l]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-a
cetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]o
xy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylam
ino)icos-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydr
oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ox
y-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-a
cetamido-2-carboxylato-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxan-2
-yl]oxy-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[(E,2S,3R)-2-(octadecanoylami
no)-3-oxidanyl-icos-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-3-
yl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxy-2-(hydroxymethyl)-4,5-bis(ox
idanyl)oxan-3-yl]oxy-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-
carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "disodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-a
cetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydrop
yran-2-yl]oxy-6-[4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-stearamido-eicos-4-eno
xy]-2-methylol-tetrahydropyran-3-yl]oxy-5-hydroxy-2-methylol-tetrahydropyran-3
-yl]oxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-2-methylol
-tetrahydropyran-3-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahyd
ropyran-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C86H152N4O39.2Na/c1-6-8-10-12-14-16-18-20-22-24-2
6-28-30-32-34-36-51(100)50(90-60(105)37-35-33-31-29-27-25-23-21-19-17-15-13-11
-9-7-2)46-118-80-69(111)67(109)72(57(43-94)120-80)123-82-71(113)78(129-86(84(1
16)117)39-53(102)62(88-48(4)98)77(128-86)65(107)55(104)41-92)74(59(45-96)122-8
2)124-79-63(89-49(5)99)75(66(108)56(42-93)119-79)125-81-70(112)68(110)73(58(44
-95)121-81)126-85(83(114)115)38-52(101)61(87-47(3)97)76(127-85)64(106)54(103)4
0-91;;/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,9
7)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117);;/q;2*+1/p-2/b36-34+;;/t5
0-,51+,52?,53?,54-,55-,56?,57?,58?,59?,61+,62+,63?,64-,65-,66?,67?,68?,69?,70?
,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,85?,86?;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CWLDKTAXQZEVQN-CUEXFKMESA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1908.9672595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C86H150N4Na2O39"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1910.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C
O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)
[O-])O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CCCCCC
CCCCCCCCCC)O.[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C
(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC([C@H](C(O5)[C@H]([C@H](CO)O)
O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)OC6(CC([C@H](C(O6)[C@H]([C@H](CO)O)O)NC(=O)C
)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCCCC)O.[Na+].[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 692, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1908.9672595"
}
},
count {
heavy-atom 131,
atom-chiral 34,
atom-chiral-def 8,
atom-chiral-undef 26,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}