PC-Compounds ::= {
{
id {
id cid 70407096
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
57,
57,
57,
58,
58,
58
},
aid2 {
13,
21,
14,
22,
15,
75,
19,
25,
16,
76,
20,
33,
17,
77,
18,
78,
23,
101,
24,
104,
25,
33,
15,
19,
59,
16,
20,
60,
17,
61,
18,
62,
21,
63,
22,
64,
23,
65,
24,
66,
67,
68,
69,
70,
71,
72,
73,
74,
26,
27,
79,
80,
28,
81,
82,
29,
83,
84,
30,
85,
86,
31,
87,
88,
32,
89,
90,
34,
91,
92,
35,
36,
93,
94,
38,
97,
98,
37,
95,
96,
39,
99,
100,
40,
102,
103,
42,
105,
106,
41,
107,
108,
43,
109,
110,
44,
111,
112,
45,
113,
114,
46,
115,
116,
47,
117,
118,
51,
119,
120,
52,
121,
122,
49,
50,
123,
124,
53,
125,
126,
54,
127,
128,
132,
133,
134,
56,
131,
55,
129,
130,
56,
135,
136,
57,
137,
138,
139,
58,
140,
141,
142,
143,
144
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 19,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 20,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 17,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 18,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 21,
bottom 15,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 22,
bottom 16,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 13,
bottom 23,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 14,
bottom 24,
below 66,
parity clockwise,
type tetrahedral
},
planar {
left 52,
ltop 47,
lbottom 131,
right 56,
rtop 54,
rbottom 139,
parity same,
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
},
conformers {
{
x {
{ 51949, 10, -4 },
{ 30298, 10, -4 },
{ 26258, 10, -4 },
{ 52519, 10, -4 },
{ 4608, 10, -4 },
{ 30868, 10, -4 },
{ 32981, 10, -4 },
{ 1133, 10, -3 },
{ 35199, 10, -4 },
{ 13548, 10, -4 },
{ 43859, 10, -4 },
{ 22208, 10, -4 },
{ 43859, 10, -4 },
{ 22208, 10, -4 },
{ 35769, 10, -4 },
{ 14118, 10, -4 },
{ 38859, 10, -4 },
{ 17208, 10, -4 },
{ 43859, 10, -4 },
{ 22208, 10, -4 },
{ 48859, 10, -4 },
{ 27208, 10, -4 },
{ 35199, 10, -4 },
{ 13548, 10, -4 },
{ 52519, 10, -4 },
{ 61179, 10, -4 },
{ 61179, 10, -4 },
{ 6984, 10, -3 },
{ 6984, 10, -3 },
{ 785, 10, -2 },
{ 785, 10, -2 },
{ 8716, 10, -3 },
{ 30868, 10, -4 },
{ 8716, 10, -3 },
{ 39529, 10, -4 },
{ 9582, 10, -3 },
{ 9582, 10, -3 },
{ 39529, 10, -4 },
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{ 104481, 10, -4 },
{ 56849, 10, -4 },
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{ 56849, 10, -4 },
{ 113141, 10, -4 },
{ 6551, 10, -3 },
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{ 8283, 10, -3 },
{ 126131, 10, -4 },
{ 7417, 10, -3 },
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{ 51432, 10, -4 },
{ 29782, 10, -4 },
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{ 2656, 10, -3 },
{ 33273, 10, -4 },
{ 29093, 10, -4 },
{ 33078, 10, -4 },
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{ 21651, 10, -4 },
{ 0, 10, 0 },
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{ 13852, 10, -4 },
{ 633, 10, -2 },
{ 67285, 10, -4 },
{ 59059, 10, -4 },
{ 55074, 10, -4 },
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{ 67719, 10, -4 },
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{ 93266, 10, -4 },
{ 8504, 10, -3 },
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{ 101926, 10, -4 },
{ 41649, 10, -4 },
{ 45634, 10, -4 },
{ 937, 10, -2 },
{ 89715, 10, -4 },
{ 29829, 10, -4 },
{ 37408, 10, -4 },
{ 33423, 10, -4 },
{ 8179, 10, -4 },
{ 106601, 10, -4 },
{ 110586, 10, -4 },
{ 5031, 10, -3 },
{ 54295, 10, -4 },
{ 46068, 10, -4 },
{ 42083, 10, -4 },
{ 10236, 10, -3 },
{ 98375, 10, -4 },
{ 5897, 10, -3 },
{ 62955, 10, -4 },
{ 115261, 10, -4 },
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{ 54729, 10, -4 },
{ 50743, 10, -4 },
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{ 6763, 10, -3 },
{ 71615, 10, -4 },
{ 96165, 10, -4 },
{ 104136, 10, -4 },
{ 112796, 10, -4 },
{ 104825, 10, -4 },
{ 95476, 10, -4 },
{ 87505, 10, -4 },
{ 113486, 10, -4 },
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{ 6014, 10, -3 },
{ 124901, 10, -4 },
{ 127171, 10, -4 },
{ 118701, 10, -4 },
{ 78845, 10, -4 },
{ 86815, 10, -4 },
{ 130117, 10, -4 },
{ 122146, 10, -4 },
{ 7417, 10, -3 },
{ 130806, 10, -4 },
{ 138777, 10, -4 },
{ 146552, 10, -4 },
{ 148821, 10, -4 },
{ 140352, 10, -4 }
},
y {
{ 23265, 10, -4 },
{ 212777, 10, -4 },
{ 26355, 10, -4 },
{ 44143, 10, -4 },
{ 215867, 10, -4 },
{ 233654, 10, -4 },
{ 5664, 10, -4 },
{ 195176, 10, -4 },
{ 54143, 10, -4 },
{ 243654, 10, -4 },
{ 59143, 10, -4 },
{ 248654, 10, -4 },
{ 29143, 10, -4 },
{ 218654, 10, -4 },
{ 23265, 10, -4 },
{ 212777, 10, -4 },
{ 13754, 10, -4 },
{ 203266, 10, -4 },
{ 39143, 10, -4 },
{ 228654, 10, -4 },
{ 13754, 10, -4 },
{ 203266, 10, -4 },
{ 44143, 10, -4 },
{ 233654, 10, -4 },
{ 54143, 10, -4 },
{ 59143, 10, -4 },
{ 69143, 10, -4 },
{ 74143, 10, -4 },
{ 84143, 10, -4 },
{ 89143, 10, -4 },
{ 99143, 10, -4 },
{ 104143, 10, -4 },
{ 243654, 10, -4 },
{ 114143, 10, -4 },
{ 248654, 10, -4 },
{ 119143, 10, -4 },
{ 129143, 10, -4 },
{ 258654, 10, -4 },
{ 134143, 10, -4 },
{ 263654, 10, -4 },
{ 273654, 10, -4 },
{ 144143, 10, -4 },
{ 278654, 10, -4 },
{ 149143, 10, -4 },
{ 288654, 10, -4 },
{ 159143, 10, -4 },
{ 293654, 10, -4 },
{ 303654, 10, -4 },
{ 308654, 10, -4 },
{ 308654, 10, -4 },
{ 164143, 10, -4 },
{ 303654, 10, -4 },
{ 303654, 10, -4 },
{ 303654, 10, -4 },
{ 308654, 10, -4 },
{ 308654, 10, -4 },
{ 303654, 10, -4 },
{ 308654, 10, -4 },
{ 33002, 10, -4 },
{ 222513, 10, -4 },
{ 29388, 10, -4 },
{ 2189, 10, -2 },
{ 14724, 10, -4 },
{ 204236, 10, -4 },
{ 45343, 10, -4 },
{ 225555, 10, -4 },
{ 7588, 10, -4 },
{ 12465, 10, -4 },
{ 1971, 10, -2 },
{ 201977, 10, -4 },
{ 45219, 10, -4 },
{ 38316, 10, -4 },
{ 234731, 10, -4 },
{ 227828, 10, -4 },
{ 22206, 10, -4 },
{ 211718, 10, -4 },
{ 0, 10, 0 },
{ 189512, 10, -4 },
{ 53316, 10, -4 },
{ 60219, 10, -4 },
{ 74969, 10, -4 },
{ 68066, 10, -4 },
{ 68316, 10, -4 },
{ 75219, 10, -4 },
{ 89969, 10, -4 },
{ 83066, 10, -4 },
{ 83316, 10, -4 },
{ 90219, 10, -4 },
{ 104969, 10, -4 },
{ 98066, 10, -4 },
{ 98316, 10, -4 },
{ 105219, 10, -4 },
{ 119969, 10, -4 },
{ 113066, 10, -4 },
{ 113316, 10, -4 },
{ 120219, 10, -4 },
{ 242828, 10, -4 },
{ 249731, 10, -4 },
{ 134969, 10, -4 },
{ 128066, 10, -4 },
{ 57243, 10, -4 },
{ 264481, 10, -4 },
{ 257578, 10, -4 },
{ 246754, 10, -4 },
{ 128316, 10, -4 },
{ 135219, 10, -4 },
{ 257828, 10, -4 },
{ 264731, 10, -4 },
{ 279481, 10, -4 },
{ 272578, 10, -4 },
{ 149969, 10, -4 },
{ 143066, 10, -4 },
{ 272828, 10, -4 },
{ 279731, 10, -4 },
{ 143316, 10, -4 },
{ 150219, 10, -4 },
{ 294481, 10, -4 },
{ 287578, 10, -4 },
{ 164969, 10, -4 },
{ 158066, 10, -4 },
{ 287828, 10, -4 },
{ 294731, 10, -4 },
{ 298905, 10, -4 },
{ 298905, 10, -4 },
{ 313404, 10, -4 },
{ 313404, 10, -4 },
{ 313404, 10, -4 },
{ 313404, 10, -4 },
{ 298905, 10, -4 },
{ 298905, 10, -4 },
{ 306754, 10, -4 },
{ 158773, 10, -4 },
{ 167243, 10, -4 },
{ 169512, 10, -4 },
{ 298905, 10, -4 },
{ 298905, 10, -4 },
{ 313404, 10, -4 },
{ 313404, 10, -4 },
{ 314854, 10, -4 },
{ 298905, 10, -4 },
{ 298905, 10, -4 },
{ 303285, 10, -4 },
{ 311754, 10, -4 },
{ 314024, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
59,
60,
3,
5,
7,
8,
4,
6
}
}
}
}
}
},
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 { 842, 10, 0 }
},
{
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 12
},
{
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 6
},
{
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 37
},
{
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 '00000371F07C3C000000000000000000000000000001224000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000
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 "[(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-h
ydroxy-ethyl]
hexadecanoate;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydrox
y-ethyl] (Z)-octadec-9-enoate"
},
{
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 "hexadecanoic acid
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]
ester;(Z)-9-octadecenoic acid
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R)-1-[(2S,3R,4S)-3,4-dihydr
oxyoxolan-2-yl]-2-hydroxyethyl]
hexadecanoate;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyox
olan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyeth
yl]
hexadecanoate;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R)-1-[(2S,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidan
yl-ethyl]
hexadecanoate;[(1R)-1-[(2S,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-et
hyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-octadec-9-enoic acid
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl]
ester;palmitic acid
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H44O6.C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-
14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24;1-2-3-4-5-6-7-8-9-10-11-
12-13-14-15-20(25)28-19(16-23)22-21(26)18(24)17-27-22/h9-10,20-21,23-26,28H,2-
8,11-19H2,1H3;18-19,21-24,26H,2-17H2,1H3/b10-9-;/t20-,21+,23+,24+;18-,19+,21+,
22+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OASPTQLIQZMWBO-DHFWSDRZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "830.61192817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C46H86O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "831.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O.CCCCCCCCC=CCCCCCCC
C(=O)OC(CO)C1C(C(CO1)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)O.
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)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 { 192, 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 "830.61192817"
}
},
count {
heavy-atom 58,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}