PC-Compounds ::= {
{
id {
id cid 52921899
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
5,
6,
11,
45,
24,
56,
24,
6,
7,
25,
8,
26,
9,
27,
28,
10,
29,
12,
30,
11,
31,
15,
32,
13,
33,
14,
34,
35,
16,
36,
37,
18,
38,
39,
17,
40,
41,
21,
42,
43,
19,
44,
20,
46,
22,
47,
48,
49,
50,
51,
23,
52,
53,
24,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 15,
below 32,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 29,
right 10,
rtop 31,
rbottom 11,
parity opposite,
type planar
},
planar {
left 9,
ltop 7,
lbottom 30,
right 12,
rtop 13,
rbottom 33,
parity same,
type planar
},
planar {
left 18,
ltop 15,
lbottom 44,
right 19,
rtop 20,
rbottom 46,
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
},
conformers {
{
x {
{ 102942, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 107942, 10, -4 },
{ 97942, 10, -4 },
{ 116603, 10, -4 },
{ 89282, 10, -4 },
{ 125263, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 133923, 10, -4 },
{ 133923, 10, -4 },
{ 142583, 10, -4 },
{ 63301, 10, -4 },
{ 142583, 10, -4 },
{ 151244, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 151244, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 112326, 10, -4 },
{ 93558, 10, -4 },
{ 120588, 10, -4 },
{ 112617, 10, -4 },
{ 89282, 10, -4 },
{ 125263, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 139292, 10, -4 },
{ 131803, 10, -4 },
{ 127817, 10, -4 },
{ 144704, 10, -4 },
{ 148689, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 140463, 10, -4 },
{ 136477, 10, -4 },
{ 153364, 10, -4 },
{ 157349, 10, -4 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 40611, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 157444, 10, -4 },
{ 151244, 10, -4 },
{ 145044, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -961, 10, -3 },
{ 1405, 10, -3 },
{ -4095, 10, -3 },
{ -2595, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ -95, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 4405, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -5334, 10, -4 },
{ -5334, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 1025, 10, -3 },
{ -715, 10, -3 },
{ -715, 10, -3 },
{ 715, 10, -3 },
{ 95, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 13224, 10, -4 },
{ 20127, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 34876, 10, -4 },
{ 27973, 10, -4 },
{ 28224, 10, -4 },
{ 35127, 10, -4 },
{ 1025, 10, -3 },
{ 1715, 10, -3 },
{ 215, 10, -3 },
{ -16776, 10, -4 },
{ -9873, 10, -4 },
{ 4405, 10, -3 },
{ 5025, 10, -3 },
{ 4405, 10, -3 },
{ -10124, 10, -4 },
{ -17027, 10, -4 },
{ -31776, 10, -4 },
{ -24873, 10, -4 },
{ -4405, 10, -3 }
},
style {
annotation {
wedge-down,
wavy,
wavy
},
aid1 {
5,
6,
11
},
aid2 {
7,
8,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 425, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800141200210002500004C0000830038800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]d
eca-5,9-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]d
eca-5,9-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]d
eca-5,9-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl
-deca-5,9-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]d
eca-5,9-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(
21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-
7-,10-6-,16-15+/t17?,18-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SGTUOBURCVMACZ-UIKNIFMXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C[C@H]1C(O1)/C=C/C(C/C=C\CCCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 701, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}