PC-Compounds ::= {
{
id {
id cid 5280891
},
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
},
element {
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,
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,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
9,
13,
8,
38,
13,
16,
52,
26,
58,
26,
8,
9,
10,
27,
11,
28,
12,
29,
14,
30,
31,
13,
32,
33,
15,
34,
19,
35,
16,
36,
17,
37,
18,
39,
40,
20,
41,
42,
21,
43,
22,
44,
45,
23,
46,
47,
24,
48,
49,
25,
50,
51,
53,
54,
55,
26,
56,
57
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 11,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 17,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 9,
lbottom 34,
right 15,
rtop 36,
rbottom 16,
parity opposite,
type planar
},
planar {
left 14,
ltop 10,
lbottom 35,
right 19,
rtop 21,
rbottom 43,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 75252, 10, -4 },
{ 54641, 10, -4 },
{ 94651, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 40611, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 80622, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 219, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 369, 10, -2 },
{ 69, 10, -2 },
{ 319, 10, -2 },
{ 219, 10, -2 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ 169, 10, -2 },
{ -281, 10, -2 },
{ 69, 10, -2 },
{ -381, 10, -2 },
{ 19, 10, -2 },
{ -431, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ 188, 10, -2 },
{ 288, 10, -2 },
{ 138, 10, -2 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 4165, 10, -3 },
{ 4165, 10, -3 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 5, 10, -1 },
{ -143, 10, -2 },
{ 431, 10, -2 },
{ -14177, 10, -4 },
{ -7274, 10, -4 },
{ -22023, 10, -4 },
{ -28926, 10, -4 },
{ 2, 10, 0 },
{ -29177, 10, -4 },
{ -22274, 10, -4 },
{ 1074, 10, -4 },
{ 7977, 10, -4 },
{ -37023, 10, -4 },
{ -43926, 10, -4 },
{ 7726, 10, -4 },
{ 823, 10, -4 },
{ -193, 10, -2 },
{ -48469, 10, -4 },
{ -462, 10, -2 },
{ -37731, 10, -4 },
{ -13926, 10, -4 },
{ -7023, 10, -4 },
{ -262, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
16
},
aid2 {
10,
2,
12,
4
}
}
}
}
}
},
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 { 485, 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 6
},
{
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 3
},
{
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 12
},
{
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 '00000371F07838000000000000000000000000000000000000002400
00000000000000000000001A00000800000D14A08002020800000600880020D208000000002000
0008080100000800141600210002500005A00008300388CC004E00000000000000000000000000
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 "(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-6-oxo-tetrahydropyran-3-yl]hept-5-enoic 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 "(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-6-oxo-3-oxanyl]-5-heptenoic 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 "(Z)-7-[(2R,3S,4S)-4-hydroxy-2-
[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic 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 "(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-6-oxooxan-3-yl]hept-5-enoic 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 "(Z)-7-[(2R,3S,4S)-4-oxidanyl-6-oxidanylidene-2-[(E,3S)-3-o
xidanyloct-1-enyl]oxan-3-yl]hept-5-enoic 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 "(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-6-keto-tetrahydropyran-3-yl]hept-5-enoic 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/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20
(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3
,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KJYIVXDPWBUJBQ-UHHGALCXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "368.21988874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(C=CC1C(C(CC(=O)O1)O)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@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)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 { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.21988874"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}