PC-Compounds ::= {
{
id {
id cid 70447784
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element {
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bonds {
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49,
49
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single,
single,
single,
single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 2,
bottom 20,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 21,
bottom 19,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 22,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 21,
bottom 30,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 3,
bottom 24,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 23,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 29,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 27,
bottom 24,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 26,
bottom 25,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 10,
bottom 32,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 31,
bottom 33,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 14,
top 34,
bottom 32,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 15,
top 35,
bottom 33,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 10,
top 34,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110
},
conformers {
{
x {
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},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
19,
20,
21,
22,
23,
24,
25,
26,
27,
31,
32,
33,
34,
35
},
aid2 {
2,
4,
5,
30,
2,
7,
29,
8,
9,
6,
13,
14,
15,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 81, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 20
},
{
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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000001200000002448
00000000000000000000001A00000800000814B080030208000006000800009008000000000000
00000001000000111012000000224000050000070001C8E8AC8000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4
-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tet
rahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;tetrad
ecanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R)-3,
4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]m
ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2
R,3S,4S,5R,6R)-6-[(2S,3S,4
S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-tri
hydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4
-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]met
hoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5
-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-
2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4
-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydro
pyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol;myristic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H32O16.C14H28O2/c19-1-5-8(22)11(25)13(27)16(31
-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;1-2-3-4
-5-6-7-8-9-10-11-12-13-14(15)16/h5-17,19-29H,1-4H2;2-13H2,1H3,(H,15,16)/t5-,6-
,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RDTYBBPDUXBXQV-RHSPYTNDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "732.37796506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H60O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "732.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCC(=O)O.C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(
C(O3)CO)O)O)CO)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCC(=O)O.C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)
OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)
O)O)O)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 "2021.05.07"
},
value fval { 306, 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 "732.37796506"
}
},
count {
heavy-atom 50,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}