PC-Compounds ::= {
{
id {
id cid 51692888
},
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
},
element {
o,
o,
o,
o,
o,
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
},
charge {
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
11,
45,
14,
47,
15,
48,
20,
20,
7,
8,
24,
25,
9,
26,
27,
10,
28,
29,
11,
30,
31,
12,
32,
33,
13,
34,
16,
35,
36,
17,
38,
15,
17,
37,
18,
39,
20,
41,
42,
40,
19,
43,
44,
21,
46,
22,
49,
23,
50,
51,
52,
53,
54
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 17,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 18,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 11,
lbottom 38,
right 17,
rtop 40,
rbottom 14,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 46,
right 21,
rtop 22,
rbottom 49,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 92573, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 118554, 10, -4 },
{ 106603, 10, -4 },
{ 137953, 10, -4 },
{ 115263, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 92573, 10, -4 },
{ 149904, 10, -4 },
{ 118554, 10, -4 },
{ 137953, 10, -4 },
{ 163933, 10, -4 },
{ 152458, 10, -4 },
{ 156444, 10, -4 },
{ 164124, 10, -4 },
{ 172594, 10, -4 },
{ 170324, 10, -4 }
},
y {
{ 1345, 10, -3 },
{ -1155, 10, -3 },
{ 1345, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ -1155, 10, -3 },
{ -1655, 10, -3 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ 8199, 10, -4 },
{ 8199, 10, -4 },
{ 8199, 10, -4 },
{ 8199, 10, -4 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ 655, 10, -3 },
{ 8199, 10, -4 },
{ 8199, 10, -4 },
{ -465, 10, -3 },
{ -775, 10, -3 },
{ 655, 10, -3 },
{ 965, 10, -3 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ 1655, 10, -3 },
{ 965, 10, -3 },
{ -1465, 10, -3 },
{ 1655, 10, -3 },
{ 155, 10, -3 },
{ -10473, 10, -4 },
{ -17376, 10, -4 },
{ -21919, 10, -4 },
{ -1965, 10, -3 },
{ -11181, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
11,
14,
15
},
aid2 {
1,
2,
3
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 346, 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 13
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000801141200010000500004C00009100388C8A08000000000000000000000000000
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 "(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dien
oate"
},
{
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 "(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dien
oate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R,10E,12S,13S,15Z)-9,
12,13-trihydroxyoctadeca-10,15-dienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dien
oate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R,10E,12S,13S,15Z)-9,12,13-tris(oxidanyl)octadeca-10,15-
dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dien
oate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8
-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/p-1/b7-3-,14
-13+/t15-,16+,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MKYUCBXUUSZMQB-HYAXQORXSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "327.21714909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H31O5-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "327.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC(C(C=CC(CCCCCCCC(=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 "CC/C=C\C[C@@H]([C@H](/C=C/[C@@H](CCCCCCCC(=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 { 101, 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 "327.21714909"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}