PC-Compounds ::= {
{
id {
id cid 5497107
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
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,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
68,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97,
98,
98,
98,
99,
99,
99,
100,
100,
100,
101,
101,
101,
102,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
105,
106,
106,
106,
107,
107,
107
},
aid2 {
35,
38,
36,
44,
39,
40,
38,
42,
44,
49,
40,
51,
47,
56,
37,
134,
46,
139,
54,
61,
48,
143,
56,
64,
50,
146,
52,
149,
53,
150,
55,
151,
61,
72,
57,
154,
58,
155,
55,
59,
156,
60,
157,
62,
164,
63,
167,
65,
168,
66,
170,
67,
68,
69,
171,
74,
175,
76,
41,
67,
129,
43,
68,
130,
73,
76,
173,
36,
37,
108,
39,
109,
40,
110,
45,
55,
52,
111,
112,
42,
46,
113,
50,
114,
44,
47,
115,
116,
46,
117,
118,
119,
48,
120,
49,
121,
59,
122,
57,
123,
53,
54,
124,
125,
126,
58,
127,
65,
128,
60,
131,
66,
132,
61,
133,
135,
136,
62,
137,
138,
63,
140,
64,
141,
69,
142,
144,
145,
147,
148,
70,
71,
152,
153,
158,
159,
160,
161,
162,
163,
73,
165,
166,
74,
169,
75,
172,
78,
174,
77,
79,
176,
177,
80,
178,
81,
179,
180,
82,
181,
182,
83,
183,
184,
84,
185,
186,
85,
187,
188,
86,
189,
190,
87,
191,
192,
88,
193,
194,
89,
195,
196,
90,
197,
198,
91,
199,
200,
92,
201,
202,
93,
203,
204,
95,
205,
206,
94,
207,
208,
96,
209,
210,
97,
211,
212,
98,
213,
214,
99,
215,
216,
100,
217,
218,
102,
219,
220,
101,
221,
222,
103,
223,
224,
104,
225,
226,
105,
227,
228,
106,
229,
230,
107,
231,
232,
233,
234,
235,
236,
237,
238
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 35,
above 1,
top 36,
bottom 37,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 39,
bottom 35,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 40,
bottom 35,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 1,
top 4,
bottom 45,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 3,
top 36,
bottom 52,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 3,
top 6,
bottom 37,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 32,
top 42,
bottom 46,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 4,
top 41,
bottom 50,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 33,
top 44,
bottom 47,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 2,
top 43,
bottom 5,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 9,
top 45,
bottom 41,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 7,
top 48,
bottom 43,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 11,
top 49,
bottom 47,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 48,
bottom 59,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 13,
top 42,
bottom 57,
below 123,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 53,
bottom 54,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 15,
top 51,
bottom 58,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 51,
bottom 65,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 60,
bottom 12,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 18,
top 50,
bottom 66,
below 132,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 19,
top 61,
bottom 53,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 22,
top 56,
bottom 62,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 10,
top 17,
bottom 58,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 23,
top 63,
bottom 60,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 24,
top 64,
bottom 62,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 12,
top 63,
bottom 69,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 34,
top 72,
bottom 74,
below 169,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 30,
top 73,
bottom 75,
below 172,
parity any,
type tetrahedral
},
planar {
left 75,
ltop 74,
lbottom 174,
right 78,
rtop 178,
rbottom 80,
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,
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
},
conformers {
{
x {
{ 7367, 10, -3 },
{ 7367, 10, -3 },
{ 99651, 10, -4 },
{ 60011, 10, -4 },
{ 82331, 10, -4 },
{ 108312, 10, -4 },
{ 5635, 10, -3 },
{ 90991, 10, -4 },
{ 85991, 10, -4 },
{ 125632, 10, -4 },
{ 7367, 10, -3 },
{ 6501, 10, -3 },
{ 51351, 10, -4 },
{ 99651, 10, -4 },
{ 125632, 10, -4 },
{ 5367, 10, -3 },
{ 142953, 10, -4 },
{ 4269, 10, -3 },
{ 142953, 10, -4 },
{ 6867, 10, -3 },
{ 90991, 10, -4 },
{ 3903, 10, -3 },
{ 3903, 10, -3 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 3903, 10, -3 },
{ 7367, 10, -3 },
{ 142953, 10, -4 },
{ 151613, 10, -4 },
{ 6867, 10, -3 },
{ 5635, 10, -3 },
{ 160273, 10, -4 },
{ 82331, 10, -4 },
{ 82331, 10, -4 },
{ 90991, 10, -4 },
{ 68671, 10, -4 },
{ 90991, 10, -4 },
{ 99651, 10, -4 },
{ 6867, 10, -3 },
{ 60011, 10, -4 },
{ 6501, 10, -3 },
{ 7367, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6501, 10, -3 },
{ 7367, 10, -3 },
{ 82331, 10, -4 },
{ 51351, 10, -4 },
{ 116972, 10, -4 },
{ 90991, 10, -4 },
{ 125632, 10, -4 },
{ 116972, 10, -4 },
{ 6367, 10, -3 },
{ 5635, 10, -3 },
{ 4269, 10, -3 },
{ 134292, 10, -4 },
{ 90991, 10, -4 },
{ 4769, 10, -3 },
{ 134292, 10, -4 },
{ 4769, 10, -3 },
{ 5635, 10, -3 },
{ 6501, 10, -3 },
{ 108312, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 4769, 10, -3 },
{ 7367, 10, -3 },
{ 77331, 10, -4 },
{ 4769, 10, -3 },
{ 142953, 10, -4 },
{ 151613, 10, -4 },
{ 151613, 10, -4 },
{ 160273, 10, -4 },
{ 160273, 10, -4 },
{ 168933, 10, -4 },
{ 160273, 10, -4 },
{ 168933, 10, -4 },
{ 168933, 10, -4 },
{ 177594, 10, -4 },
{ 168933, 10, -4 },
{ 177594, 10, -4 },
{ 177594, 10, -4 },
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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 { 25, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.6.11",
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},
value ival 31
},
{
urn {
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version "3.4.6.11",
software "Cactvs",
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release "2019.06.18"
},
value ival 20
},
{
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 52
},
{
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 '00000371F07F3E000000000000000000000000000000000000002448
91224000000000000000001E0010080000083CF18007020802C00600880021D218020000002000
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R
,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trih
ydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(
2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecano
ylamino)octadec-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)te
trahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-c
arboxylic acid"
},
{
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 "(2S,4S,5R,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-5-[[(2S,3R,
4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-[[(2R,3S,4R,5R,6R)-4
,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(1-oxooctadecylamino)octadec
-4-enoxy]-3-oxanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-
(1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5R,6S)-5-acetamido-2-[(
2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R<
/I>,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl
)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R<
/I>)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylam
ino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-h
ydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R
,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dih
ydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy
]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-tri
hydroxypropyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R
,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,
4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-(hydroxymethyl)-6-[
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-(octadecanoylamino)-3-oxidanyl-oct
adec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-4-oxidan
yl-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R
,5R,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-
6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6
R)-4,5-dihydroxy-6-[(E)-3-hydroxy-2-stearamido-octadec-4-enoxy]-2-methylol-tet
rahydropyran-3-yl]oxy-3-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-
6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-
28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-
69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(
74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83
)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51
,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,
96,97)/b33-31+/t44?,45?,46-,47?,48+,49+,50+,51+,53+,54+,55?,56-,57-,58-,59+,60
+,61+,62+,63+,64-,65+,66-,67+,68-,69+,70-,71-,73-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QPJBWNIQKHGLAU-BVLUPYCXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1545.8766544"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C73H131N3O31"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1546.8"
},
{
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)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)N
C(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H]
(O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O
3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@
H]([C@H](O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O"
},
{
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 { 541, 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 "1545.8766544"
}
},
count {
heavy-atom 107,
atom-chiral 28,
atom-chiral-def 24,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}