PC-Compounds ::= {
{
id {
id cid 6441137
},
atoms {
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13,
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41,
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single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 10,
bottom 11,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 9,
bottom 12,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 9,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 14,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 56,
parity any,
type tetrahedral
},
planar {
left 39,
ltop 30,
lbottom 108,
right 44,
rtop 117,
rbottom 41,
parity opposite,
type planar
},
planar {
left 46,
ltop 31,
lbottom 118,
right 47,
rtop 119,
rbottom 42,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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125,
126,
127,
128,
129
},
conformers {
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},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
9,
10,
11,
12,
13
},
aid2 {
3,
4,
2,
14,
5
}
}
}
}
}
},
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 { 874, 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 8
},
{
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 36
},
{
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 '00000371F07C3C000000000000000000000000000000000000002400
00000000000000000000001A00000800000814B08003020800000600880020D208000000002000
000808010000081110120001002240000580000F0003C8E8AC8000000000000000000000000000
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 "[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-en
oyl]oxy-tetrahydropyran-2-yl]methyl (E)-octadec-9-enoate"
},
{
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 "(E)-9-octadecenoic acid
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-1-oxooctadec-9-enoxy]-2-oxanyl]
methyl ester"
},
{
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 "[(2R,3S,4S,5R)-3,4-dihydroxy-6
-methoxy-5-[(E)-octadec-9-enoyl]oxyoxan-2-yl]methyl
(E)-octadec-9-enoate"
},
{
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 "[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-en
oyl]oxyoxan-2-yl]methyl (E)-octadec-9-enoate"
},
{
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 "[(2R,3S,4S,5R)-6-methoxy-5-[(E)-octadec-9-enoyl]oxy-3,4-bi
s(oxidanyl)oxan-2-yl]methyl (E)-octadec-9-enoate"
},
{
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 "(E)-octadec-9-enoic acid
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-enoyl]oxy-tetrahydrop
yran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-3
0-32-34-38(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25
-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18
+,21-19+/t37-,40-,41+,42-,43?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GCHVTEWZZDWDIA-RIRQADADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 135, 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 "722.56966944"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H78O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "723.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC)OC(=O)CCCCCCCC=CC
CCCCCCC)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 "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)
OC)OC(=O)CCCCCCC/C=C/CCCCCCCC)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 { 112, 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 "722.56966944"
}
},
count {
heavy-atom 51,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}