PC-Compounds ::= {
{
id {
id cid 71627312
},
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
},
element {
p,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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 7,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
36,
36,
36,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
5,
7,
8,
9,
36,
37,
38,
40,
37,
42,
38,
11,
13,
45,
46,
16,
47,
48,
14,
15,
49,
50,
18,
51,
52,
17,
53,
54,
19,
55,
56,
20,
57,
58,
21,
59,
60,
22,
61,
62,
23,
63,
64,
30,
65,
66,
31,
67,
68,
37,
69,
70,
38,
71,
72,
26,
28,
73,
74,
27,
29,
75,
76,
32,
77,
78,
33,
79,
80,
34,
81,
82,
35,
83,
84,
34,
85,
35,
86,
39,
87,
88,
41,
89,
90,
91,
92,
40,
42,
93,
43,
94,
95,
98,
99,
44,
96,
97,
100,
101,
102,
103,
104,
105,
106,
107
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 36,
above 2,
top 42,
bottom 40,
below 93,
parity counterclockwise,
type tetrahedral
},
planar {
left 30,
ltop 20,
lbottom 85,
right 34,
rtop 28,
rbottom 91,
parity same,
type planar
},
planar {
left 31,
ltop 21,
lbottom 86,
right 35,
rtop 29,
rbottom 92,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 92942, 10, -4 },
{ 102942, 10, -4 },
{ 175885, 10, -4 },
{ 184545, 10, -4 },
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{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 193205, 10, -4 },
{ 89282, 10, -4 },
{ 158564, 10, -4 },
{ 106603, 10, -4 },
{ 201865, 10, -4 },
{ 80622, 10, -4 },
{ 149904, 10, -4 },
{ 106603, 10, -4 },
{ 227846, 10, -4 },
{ 54641, 10, -4 },
{ 227846, 10, -4 },
{ 45981, 10, -4 },
{ 219186, 10, -4 },
{ 63301, 10, -4 },
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{ 115263, 10, -4 },
{ 236506, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
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{ 245167, 10, -4 },
{ 2, 10, 0 },
{ 171899, 10, -4 },
{ 17987, 10, -3 },
{ 18853, 10, -3 },
{ 18056, 10, -3 },
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{ 17121, 10, -3 },
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{ 18922, 10, -3 },
{ 19719, 10, -3 },
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{ 162549, 10, -4 },
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{ 111278, 10, -4 },
{ 248267, 10, -4 },
{ 250536, 10, -4 },
{ 242067, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
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{ 281, 10, -2 },
{ 81, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ 331, 10, -2 },
{ 1944, 10, -3 },
{ 3676, 10, -3 },
{ 231, 10, -2 },
{ 281, 10, -2 },
{ -319, 10, -2 },
{ 281, 10, -2 },
{ -369, 10, -2 },
{ -219, 10, -2 },
{ 231, 10, -2 },
{ -469, 10, -2 },
{ 231, 10, -2 },
{ -169, 10, -2 },
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{ -519, 10, -2 },
{ 281, 10, -2 },
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{ 431, 10, -2 },
{ -669, 10, -2 },
{ 531, 10, -2 },
{ -619, 10, -2 },
{ 381, 10, -2 },
{ -619, 10, -2 },
{ 231, 10, -2 },
{ -619, 10, -2 },
{ 581, 10, -2 },
{ -669, 10, -2 },
{ 281, 10, -2 },
{ -669, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -19, 10, -2 },
{ 681, 10, -2 },
{ 131, 10, -2 },
{ -619, 10, -2 },
{ 281, 10, -2 },
{ 731, 10, -2 },
{ -669, 10, -2 },
{ 1835, 10, -3 },
{ 1835, 10, -3 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ -37726, 10, -4 },
{ -30823, 10, -4 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ -31074, 10, -4 },
{ -37977, 10, -4 },
{ -16074, 10, -4 },
{ -22977, 10, -4 },
{ 1835, 10, -3 },
{ 1835, 10, -3 },
{ -52726, 10, -4 },
{ -45823, 10, -4 },
{ 1835, 10, -3 },
{ 1835, 10, -3 },
{ -22726, 10, -4 },
{ -15823, 10, -4 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ -46074, 10, -4 },
{ -52977, 10, -4 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ -1074, 10, -4 },
{ -7977, 10, -4 },
{ 37274, 10, -4 },
{ 44177, 10, -4 },
{ -7165, 10, -3 },
{ -7165, 10, -3 },
{ 58926, 10, -4 },
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{ -5715, 10, -3 },
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{ 43926, 10, -4 },
{ 37023, 10, -4 },
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{ -5715, 10, -3 },
{ 169, 10, -2 },
{ -65, 10, -1 },
{ 52274, 10, -4 },
{ 59177, 10, -4 },
{ -7165, 10, -3 },
{ -7165, 10, -3 },
{ 25, 10, -1 },
{ -731, 10, -2 },
{ 293, 10, -2 },
{ 73926, 10, -4 },
{ 67023, 10, -4 },
{ -5715, 10, -3 },
{ -5715, 10, -3 },
{ 7274, 10, -4 },
{ 14177, 10, -4 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ 67731, 10, -4 },
{ 762, 10, -2 },
{ 78469, 10, -4 },
{ -61531, 10, -4 },
{ -7, 10, 0 },
{ -72269, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
36
},
aid2 {
2
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 765, 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 8
},
{
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 0
},
{
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 33
},
{
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 '00000371F07C3C020000000000000000000000000000000000000000
00000000000000000000001A00000020000814A08002020800000510884020D208800000002000
000808010000080100120001000200000580000A000388C8A08000000000000000000000000000
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 "[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] phosphate"
},
{
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 "[(2R)-2,3-bis[(Z)-1-oxohexadec-9-enoxy]propyl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propy
l] phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-2
9-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8
-6-4-2/h13-16,33H,3-12,17-32H2,1-2H3,(H2,38,39,40)/p-2/b15-13-,16-14-/t33-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YLDMPBGXNLGSQO-BFEVMTRQSA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 109, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.42605596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H63O8P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCC=
CCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC
CCCC/C=C\CCCCCC"
},
{
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 { 125, 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 "642.42605596"
}
},
count {
heavy-atom 44,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}