PC-Compounds ::= {
{
id {
id cid 70530734
},
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
},
element {
p,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
34
},
aid2 {
3,
7,
8,
9,
11,
14,
13,
12,
43,
15,
44,
16,
22,
71,
72,
22,
12,
15,
35,
13,
36,
14,
37,
38,
39,
16,
40,
41,
42,
18,
19,
45,
46,
20,
47,
48,
21,
49,
50,
22,
51,
52,
23,
53,
54,
28,
55,
56,
25,
26,
57,
58,
27,
59,
60,
29,
61,
62,
30,
63,
64,
31,
65,
66,
32,
67,
68,
33,
69,
70,
33,
73,
34,
74,
75,
76,
77,
78,
79
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 11,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 28,
lbottom 73,
right 33,
rtop 30,
rbottom 76,
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
},
conformers {
{
x {
{ 35398, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 39465, 10, -4 },
{ 26262, 10, -4 },
{ 44533, 10, -4 },
{ 68189, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 68189, 10, -4 },
{ 68189, 10, -4 },
{ 76849, 10, -4 },
{ 59529, 10, -4 },
{ 76849, 10, -4 },
{ 59529, 10, -4 },
{ 8551, 10, -3 },
{ 76849, 10, -4 },
{ 76849, 10, -4 },
{ 68189, 10, -4 },
{ 8551, 10, -3 },
{ 8551, 10, -3 },
{ 68189, 10, -4 },
{ 8551, 10, -3 },
{ 9417, 10, -3 },
{ 59529, 10, -4 },
{ 9417, 10, -3 },
{ 59529, 10, -4 },
{ 49782, 10, -4 },
{ 33148, 10, -4 },
{ 40023, 10, -4 },
{ 4656, 10, -3 },
{ 53273, 10, -4 },
{ 42208, 10, -4 },
{ 52989, 10, -4 },
{ 56974, 10, -4 },
{ 2, 10, 0 },
{ 33548, 10, -4 },
{ 66068, 10, -4 },
{ 62083, 10, -4 },
{ 7031, 10, -3 },
{ 74295, 10, -4 },
{ 7897, 10, -3 },
{ 82955, 10, -4 },
{ 57408, 10, -4 },
{ 53423, 10, -4 },
{ 74729, 10, -4 },
{ 70743, 10, -4 },
{ 8763, 10, -3 },
{ 91615, 10, -4 },
{ 82955, 10, -4 },
{ 7897, 10, -3 },
{ 70743, 10, -4 },
{ 74729, 10, -4 },
{ 62083, 10, -4 },
{ 66068, 10, -4 },
{ 91615, 10, -4 },
{ 8763, 10, -3 },
{ 83389, 10, -4 },
{ 79404, 10, -4 },
{ 74295, 10, -4 },
{ 7031, 10, -3 },
{ 79404, 10, -4 },
{ 83389, 10, -4 },
{ 35821, 10, -4 },
{ 21246, 10, -4 },
{ 99539, 10, -4 },
{ 53423, 10, -4 },
{ 57408, 10, -4 },
{ 99539, 10, -4 },
{ 65729, 10, -4 },
{ 59529, 10, -4 },
{ 53329, 10, -4 }
},
y {
{ -89231, 10, -4 },
{ -62495, 10, -4 },
{ -80096, 10, -4 },
{ -59405, 10, -4 },
{ -41617, 10, -4 },
{ -31617, 10, -4 },
{ -98367, 10, -4 },
{ -93299, 10, -4 },
{ -85164, 10, -4 },
{ -31617, 10, -4 },
{ -56617, 10, -4 },
{ -62495, 10, -4 },
{ -72006, 10, -4 },
{ -72006, 10, -4 },
{ -46617, 10, -4 },
{ -41617, 10, -4 },
{ -1617, 10, -4 },
{ -11617, 10, -4 },
{ 3383, 10, -4 },
{ -16617, 10, -4 },
{ 13383, 10, -4 },
{ -26617, 10, -4 },
{ 18383, 10, -4 },
{ 73383, 10, -4 },
{ 63383, 10, -4 },
{ 78383, 10, -4 },
{ 58383, 10, -4 },
{ 28383, 10, -4 },
{ 88383, 10, -4 },
{ 48383, 10, -4 },
{ 33383, 10, -4 },
{ 93383, 10, -4 },
{ 43383, 10, -4 },
{ 103383, 10, -4 },
{ -52758, 10, -4 },
{ -56372, 10, -4 },
{ -7753, 10, -3 },
{ -78172, 10, -4 },
{ -73295, 10, -4 },
{ -40417, 10, -4 },
{ -47443, 10, -4 },
{ -40541, 10, -4 },
{ -63554, 10, -4 },
{ -35417, 10, -4 },
{ 4209, 10, -4 },
{ -2694, 10, -4 },
{ -17443, 10, -4 },
{ -10541, 10, -4 },
{ -2443, 10, -4 },
{ 4459, 10, -4 },
{ -10791, 10, -4 },
{ -17694, 10, -4 },
{ 19209, 10, -4 },
{ 12306, 10, -4 },
{ 12557, 10, -4 },
{ 19459, 10, -4 },
{ 72306, 10, -4 },
{ 79209, 10, -4 },
{ 64459, 10, -4 },
{ 57557, 10, -4 },
{ 79459, 10, -4 },
{ 72557, 10, -4 },
{ 57306, 10, -4 },
{ 64209, 10, -4 },
{ 34209, 10, -4 },
{ 27306, 10, -4 },
{ 87306, 10, -4 },
{ 94209, 10, -4 },
{ 49459, 10, -4 },
{ 42557, 10, -4 },
{ -103383, 10, -4 },
{ -89654, 10, -4 },
{ 30283, 10, -4 },
{ 94459, 10, -4 },
{ 87557, 10, -4 },
{ 46483, 10, -4 },
{ 103383, 10, -4 },
{ 109583, 10, -4 },
{ 103383, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
15
},
aid2 {
35,
4,
3,
5
}
}
}
}
}
},
charge 0,
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 { 607, 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 9
},
{
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 4
},
{
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 21
},
{
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 '00000371F0783C020000000000000000000000000001200000000000
00000000000000000000001A00000820000814A08002020800000710884020D208800000002000
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 "[(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-tet
rahydrofuran-2-yl]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 "(Z)-9-octadecenoic acid
[(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-2-oxolanyl]ethyl] ester"
},
{
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-hydroxy-2-[(2R,3S,4S)-
3-hydroxy-4-phosphonooxyoxolan-2-yl]ethyl] (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 "[(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxyoxol
an-2-yl]ethyl] (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 "[(2R)-2-oxidanyl-2-[(2R,3S,4S)-3-oxidanyl-4-phosphonooxy-o
xolan-2-yl]ethyl] (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
[(2R)-2-hydroxy-2-[(2R,3S,4S)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]e
thyl] 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/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16
-17-22(26)31-18-20(25)24-23(27)21(19-32-24)33-34(28,29)30/h9-10,20-21,23-25,27
H,2-8,11-19H2,1H3,(H2,28,29,30)/b10-9-/t20-,21+,23-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZBEWQCUSJOAMRQ-ANOHMWSOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 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 "508.28012001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H45O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)OP(=O)(O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O
P(=O)(O)O)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 { 143, 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 "508.28012001"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}