PC-Compounds ::= {
{
id {
id cid 11383057
},
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 {
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,
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,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
26,
26,
26
},
aid2 {
8,
46,
10,
47,
11,
48,
25,
26,
25,
7,
8,
27,
28,
9,
29,
30,
13,
31,
12,
32,
33,
11,
14,
34,
15,
35,
16,
36,
37,
14,
38,
39,
17,
40,
41,
42,
43,
44,
18,
45,
19,
49,
22,
50,
51,
21,
23,
52,
53,
24,
54,
55,
23,
56,
57,
25,
58,
59,
60,
61,
62
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 8,
above 1,
top 6,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 14,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 38,
right 14,
rtop 39,
rbottom 10,
parity opposite,
type planar
},
planar {
left 17,
ltop 15,
lbottom 45,
right 18,
rtop 19,
rbottom 49,
parity same,
type planar
},
planar {
left 22,
ltop 19,
lbottom 56,
right 23,
rtop 20,
rbottom 57,
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 {
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 68671, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 94651, 10, -4 },
{ 92573, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 115263, 10, -4 },
{ 57932, 10, -4 },
{ 83913, 10, -4 },
{ 103312, 10, -4 },
{ 129292, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 137953, 10, -4 },
{ 137953, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 }
},
y {
{ 4095, 10, -3 },
{ 1595, 10, -3 },
{ 4095, 10, -3 },
{ -3405, 10, -3 },
{ -3405, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 1595, 10, -3 },
{ -405, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ 95, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -4405, 10, -3 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 3405, 10, -3 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 2285, 10, -3 },
{ 3405, 10, -3 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 1975, 10, -3 },
{ 3715, 10, -3 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 31319, 10, -4 },
{ 2285, 10, -3 },
{ 20581, 10, -4 },
{ 3715, 10, -3 },
{ 4405, 10, -3 },
{ 1285, 10, -3 },
{ 4405, 10, -3 },
{ 2905, 10, -3 },
{ 17027, 10, -4 },
{ 10124, 10, -4 },
{ 1776, 10, -4 },
{ -5127, 10, -4 },
{ -19876, 10, -4 },
{ -12973, 10, -4 },
{ 1405, 10, -3 },
{ -215, 10, -3 },
{ -13224, 10, -4 },
{ -20127, 10, -4 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
8,
10,
11
},
aid2 {
1,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 428, 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 5
},
{
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 3
},
{
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 16
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801141200010000500004C00009100388C0000000000000000000000000000000
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 "methyl
(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoate"
},
{
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,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-t
rienoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11R,12S,13E,15S)-11,12,15-tr
ihydroxyicosa-5,8,13-trienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11R,12S,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoate"
},
{
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,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-t
rienoic acid methyl 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/C21H36O5/c1-3-4-10-13-18(22)16-17-20(24)19(23)14-
11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/
b7-5-,11-8-,17-16+/t18-,19+,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XOFBOJIXWPJMSQ-HEYULCHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "368.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CC(C(CC=CCC=CCCCC(=O)OC)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@@H](/C=C/[C@@H]([C@@H](C/C=C\C/C=C\CCCC(=O)OC)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 { 87, 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 "368.25627424"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}