PC-Compounds ::= {
{
id {
id cid 71627313
},
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
},
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,
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
},
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,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
31,
32,
32,
32,
33,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
48,
49,
50
},
aid2 {
5,
7,
8,
9,
27,
28,
29,
35,
27,
30,
35,
11,
15,
51,
52,
16,
53,
54,
13,
14,
55,
56,
17,
57,
58,
18,
59,
60,
19,
61,
62,
21,
63,
64,
20,
65,
66,
22,
67,
68,
23,
69,
70,
24,
71,
72,
25,
73,
74,
26,
75,
76,
24,
77,
78,
27,
79,
80,
81,
82,
83,
29,
84,
85,
30,
86,
87,
88,
32,
36,
89,
90,
37,
91,
92,
34,
35,
93,
94,
38,
95,
96,
39,
97,
98,
40,
99,
100,
41,
101,
102,
103,
104,
105,
42,
106,
44,
107,
43,
108,
46,
109,
110,
45,
111,
47,
112,
113,
49,
114,
50,
115,
49,
50,
116,
117,
118,
119
},
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 3,
top 28,
bottom 30,
below 86,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 19,
lbottom 77,
right 24,
rtop 20,
rbottom 78,
parity same,
type planar
},
planar {
left 40,
ltop 37,
lbottom 106,
right 42,
rtop 43,
rbottom 108,
parity same,
type planar
},
planar {
left 41,
ltop 38,
lbottom 107,
right 44,
rtop 45,
rbottom 111,
parity same,
type planar
},
planar {
left 46,
ltop 43,
lbottom 114,
right 49,
rtop 48,
rbottom 118,
parity same,
type planar
},
planar {
left 47,
ltop 45,
lbottom 115,
right 50,
rtop 48,
rbottom 119,
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
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 158564, 10, -4 },
{ 106603, 10, -4 },
{ 110263, 10, -4 },
{ 120263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 175885, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
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{ 132583, 10, -4 },
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{ 193205, 10, -4 },
{ 175885, 10, -4 },
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{ 193205, 10, -4 },
{ 210526, 10, -4 },
{ 201865, 10, -4 },
{ 201865, 10, -4 },
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{ 104482, 10, -4 },
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{ 59316, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
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{ 75947, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 143364, 10, -4 },
{ 147349, 10, -4 },
{ 141244, 10, -4 },
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{ 128598, 10, -4 },
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{ 17121, 10, -3 },
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{ 171899, 10, -4 },
{ 17987, 10, -3 },
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{ 145229, 10, -4 },
{ 169345, 10, -4 },
{ 17333, 10, -3 },
{ 18853, 10, -3 },
{ 18056, 10, -3 },
{ 135683, 10, -4 },
{ 127214, 10, -4 },
{ 129483, 10, -4 },
{ 161855, 10, -4 },
{ 193205, 10, -4 },
{ 175885, 10, -4 },
{ 18056, 10, -3 },
{ 18853, 10, -3 },
{ 207235, 10, -4 },
{ 199745, 10, -4 },
{ 19576, 10, -3 },
{ 193205, 10, -4 },
{ 215895, 10, -4 },
{ 19576, 10, -3 },
{ 199745, 10, -4 },
{ 207235, 10, -4 },
{ 215895, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 1634, 10, -3 },
{ 3366, 10, -3 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -7, 10, 0 },
{ -65, 10, -1 },
{ -65, 10, -1 },
{ -5, 10, 0 },
{ -25, 10, -1 },
{ -7, 10, 0 },
{ -7, 10, 0 },
{ -55, 10, -1 },
{ -65, 10, -1 },
{ -2, 10, 0 },
{ -65, 10, -1 },
{ -65, 10, -1 },
{ -7, 10, 0 },
{ -1, 10, 0 },
{ -7, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 2, 10, 0 },
{ 7, 10, 0 },
{ 65, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 7, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ -34174, 10, -4 },
{ -41077, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -7475, 10, -3 },
{ -7475, 10, -3 },
{ -6025, 10, -3 },
{ -6025, 10, -3 },
{ -6025, 10, -3 },
{ -6025, 10, -3 },
{ -55826, 10, -4 },
{ -48923, 10, -4 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -7475, 10, -3 },
{ -7475, 10, -3 },
{ -7475, 10, -3 },
{ -7475, 10, -3 },
{ -49174, 10, -4 },
{ -56077, 10, -4 },
{ -6025, 10, -3 },
{ -6025, 10, -3 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -6025, 10, -3 },
{ -6025, 10, -3 },
{ -681, 10, -2 },
{ -762, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -64631, 10, -4 },
{ -731, 10, -2 },
{ -75369, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 262, 10, -2 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 4525, 10, -3 },
{ 4525, 10, -3 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 4525, 10, -3 },
{ 4525, 10, -3 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 60369, 10, -4 },
{ 581, 10, -2 },
{ 49631, 10, -4 },
{ 681, 10, -2 },
{ 138, 10, -2 },
{ 762, 10, -2 },
{ 6025, 10, -3 },
{ 6025, 10, -3 },
{ 219, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 762, 10, -2 },
{ 369, 10, -2 },
{ 56077, 10, -4 },
{ 49174, 10, -4 },
{ 681, 10, -2 },
{ 531, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
29
},
aid2 {
3
}
}
}
}
}
},
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 { 983, 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 36
},
{
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 "[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-
[(Z)-octadec-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 "[(2S)-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]
-3-[(Z)-1-oxooctadec-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 "[(2S)-2-[(5Z,8Z,11Z,14Z
)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl]
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-
[(Z)-octadec-9-enoyl]oxypropyl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-
[(Z)-octadec-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 "[(2S)-2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-3
-[(Z)-octadec-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/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-2
8-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-2
1-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,2
5-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t3
9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LDECSGZEUCWTGS-GOZUYJTOSA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 121, 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 "720.47300615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C41H69O8P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "721.0"
},
{
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(COP(=O)([O-])[O-])OC(=O)CCCC=CC
C=CCC=CCC=CCCCCC"
},
{
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](COP(=O)([O-])[O-])OC(=O)
CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC"
},
{
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 "720.47300615"
}
},
count {
heavy-atom 50,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}