PC-Compounds ::= {
{
id {
id cid 71627310
},
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
},
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,
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,
6,
7,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
29,
30,
30,
31,
32,
33
},
aid2 {
3,
6,
7,
8,
15,
22,
20,
21,
33,
22,
71,
72,
33,
11,
12,
34,
35,
13,
36,
37,
19,
38,
39,
18,
40,
41,
16,
17,
42,
43,
20,
21,
44,
22,
45,
46,
23,
47,
48,
49,
50,
51,
24,
52,
53,
54,
55,
56,
26,
57,
25,
58,
28,
59,
60,
27,
61,
30,
62,
63,
31,
64,
31,
32,
65,
66,
32,
67,
68,
69,
70
},
order {
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 21,
bottom 20,
below 44,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 12,
lbottom 52,
right 24,
rtop 25,
rbottom 58,
parity same,
type planar
},
planar {
left 23,
ltop 17,
lbottom 57,
right 26,
rtop 27,
rbottom 61,
parity same,
type planar
},
planar {
left 28,
ltop 25,
lbottom 64,
right 31,
rtop 29,
rbottom 68,
parity same,
type planar
},
planar {
left 30,
ltop 27,
lbottom 67,
right 32,
rtop 29,
rbottom 69,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 6538, 10, -3 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 5445, 10, -3 },
{ 45981, 10, -4 },
{ 4825, 10, -3 },
{ 80622, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 126002, 10, -4 },
{ 118512, 10, -4 },
{ 114526, 10, -4 },
{ 111972, 10, -4 },
{ 114526, 10, -4 },
{ 118512, 10, -4 },
{ 134662, 10, -4 },
{ 126002, 10, -4 },
{ 134662, 10, -4 },
{ 5672, 10, -3 },
{ 2, 10, 0 },
{ 2283, 10, -3 }
},
y {
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ -31, 10, -2 },
{ -1676, 10, -3 },
{ 56, 10, -3 },
{ -431, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ 369, 10, -2 },
{ 319, 10, -2 },
{ -81, 10, -2 },
{ 19, 10, -2 },
{ 369, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 319, 10, -2 },
{ 169, 10, -2 },
{ -381, 10, -2 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 2665, 10, -3 },
{ 2665, 10, -3 },
{ 16074, 10, -4 },
{ 22977, 10, -4 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ -1785, 10, -3 },
{ -1785, 10, -3 },
{ -162, 10, -2 },
{ -3351, 10, -4 },
{ -3351, 10, -4 },
{ -3351, 10, -4 },
{ -3351, 10, -4 },
{ 27269, 10, -4 },
{ 25, 10, -1 },
{ 16531, 10, -4 },
{ 35, 10, -1 },
{ -3351, 10, -4 },
{ -3351, 10, -4 },
{ -28926, 10, -4 },
{ -22023, 10, -4 },
{ -193, 10, -2 },
{ 431, 10, -2 },
{ 27151, 10, -4 },
{ 27151, 10, -4 },
{ -112, 10, -2 },
{ 7726, 10, -4 },
{ 823, 10, -4 },
{ 431, 10, -2 },
{ 22977, 10, -4 },
{ 16074, 10, -4 },
{ 38, 10, -2 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -412, 10, -2 },
{ -62, 10, -2 },
{ -1676, 10, -3 }
},
style {
annotation {
wedge-up
},
aid1 {
15
},
aid2 {
2
}
}
}
}
}
},
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 { 663, 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 2
},
{
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 22
},
{
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 '00000371F0783C020000000000000000000000000000000000000000
00000000000000000000001A00000820000814A08003020800000510884020D288800000002000
000808010000080100120001000200000580000A00038800000000000000000000000000000000
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 "[(1S)-1-(formyloxymethyl)-2-phosphonooxy-ethyl]
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
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 "(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid
[(2S)-1-formyloxy-3-phosphonooxypropan-2-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-formyloxy-3-phosphonooxypropan-2-yl]
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-formyloxy-3-phosphonooxypropan-2-yl]
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-methanoyloxy-3-phosphonooxy-propan-2-yl]
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid
[(1S)-1-(formyloxymethyl)-2-phosphonooxy-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/C24H39O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16
-17-18-19-24(26)32-23(20-30-22-25)21-31-33(27,28)29/h6-7,9-10,12-13,15-16,22-2
3H,2-5,8,11,14,17-21H2,1H3,(H2,27,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WKXZERBYHFUAPX-PYLLGFJESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "486.23825520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H39O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=O)COP(=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 "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC=O)COP(=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 "486.23825520"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}