PC-Compounds ::= {
{
id {
id cid 71627308
},
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
},
element {
p,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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 6,
value -1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27
},
aid2 {
5,
6,
7,
8,
23,
25,
23,
26,
62,
27,
10,
11,
28,
29,
12,
30,
31,
13,
32,
33,
14,
34,
35,
17,
36,
37,
20,
38,
39,
16,
18,
40,
41,
19,
42,
43,
23,
44,
45,
21,
46,
47,
22,
48,
49,
21,
50,
51,
24,
52,
53,
54,
55,
56,
26,
57,
58,
27,
59,
60,
61
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 4,
top 27,
bottom 25,
below 59,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 14,
lbottom 50,
right 21,
rtop 18,
rbottom 51,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 141244, 10, -4 },
{ 167224, 10, -4 },
{ 167224, 10, -4 },
{ 89282, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 80622, 10, -4 },
{ 184545, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 169345, 10, -4 },
{ 17333, 10, -3 },
{ 165104, 10, -4 },
{ 161119, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 156444, 10, -4 },
{ 152458, 10, -4 },
{ 178005, 10, -4 },
{ 18199, 10, -3 },
{ 149904, 10, -4 },
{ 163933, 10, -4 },
{ 173764, 10, -4 },
{ 169779, 10, -4 },
{ 187645, 10, -4 },
{ 189914, 10, -4 },
{ 181445, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 6001, 10, -3 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 6001, 10, -3 }
},
y {
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -1134, 10, -3 },
{ -2866, 10, -3 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 3, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -262, 10, -2 },
{ -181, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 24631, 10, -4 },
{ 331, 10, -2 },
{ 35369, 10, -4 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -119, 10, -2 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -19, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
26
},
aid2 {
4
}
}
}
}
}
},
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 { 422, 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 7
},
{
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 1
},
{
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 18
},
{
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 '00000371F07838020000000000000000000000000000000000000000
00000000000000000000001A00000820000814A08002020800000710884020D208800000002000
000808010000080110120001000200000580000B000388C8A08000000000000000000000000000
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)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxy-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-hydroxy-3-[(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)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypr
opyl] 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)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 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)-3-[(Z)-hexadec-9-enoyl]oxy-2-oxidanyl-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)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxy-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/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19
(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2
/b8-7-/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GLGQZYWTNAOWHT-JTHGQSKGSA-L"
},
{
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 "406.21204045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H35O7P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.5"
},
{
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-])O"
},
{
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-])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 { 119, 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 "406.21204045"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}