PC-Compounds ::= {
{
id {
id cid 70187248
},
atoms {
aid {
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4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
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115,
116,
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118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
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c,
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c,
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c,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
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bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
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10,
11,
11,
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13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
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23,
24,
24,
25,
25,
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26,
27,
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29,
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29,
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30,
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32,
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33,
33,
33,
34,
34,
34,
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40,
40,
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44,
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45,
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49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54
},
aid2 {
15,
18,
15,
19,
16,
27,
19,
24,
17,
67,
20,
70,
21,
71,
22,
72,
23,
73,
25,
74,
26,
79,
27,
39,
109,
39,
16,
21,
17,
55,
18,
56,
25,
57,
20,
58,
22,
59,
60,
61,
23,
62,
24,
63,
26,
64,
65,
66,
68,
69,
28,
29,
75,
76,
30,
77,
78,
33,
80,
81,
32,
35,
38,
39,
34,
82,
83,
37,
84,
85,
36,
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87,
41,
88,
89,
42,
43,
90,
40,
91,
92,
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94,
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44,
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98,
99,
100,
101,
102,
103,
104,
105,
106,
45,
107,
108,
48,
110,
47,
49,
111,
112,
48,
113,
114,
117,
50,
115,
116,
51,
118,
119,
52,
120,
121,
53,
122,
123,
54,
124,
125,
126,
127,
128
},
order {
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,
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single,
single,
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single,
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single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
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single,
single,
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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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 2,
bottom 16,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 15,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 16,
bottom 18,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 25,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 4,
bottom 20,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 22,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 23,
bottom 20,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 22,
bottom 24,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 23,
bottom 26,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 32,
top 35,
bottom 38,
below 39,
parity any,
type tetrahedral
},
planar {
left 45,
ltop 44,
lbottom 110,
right 48,
rtop 47,
rbottom 117,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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8,
9,
10,
11,
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13,
14,
15,
16,
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18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
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41,
42,
43,
44,
45,
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48,
49,
50,
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75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
conformers {
{
x {
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{ 185072, 10, -4 }
},
y {
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{ 331, 10, -2 },
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{ 131, 10, -2 },
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{ 31, 10, -2 },
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{ 1, 10, 0 },
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{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
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{ 0, 10, 0 },
{ 69, 10, -2 },
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{ 62433, 10, -4 },
{ 68356, 10, -4 },
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{ 11473, 10, -3 },
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{ 99758, 10, -4 },
{ 10757, 10, -3 },
{ 111551, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
15,
16,
17,
18,
19,
20,
22,
23,
24,
31
},
aid2 {
2,
3,
5,
25,
2,
6,
8,
9,
26,
38
}
}
}
}
}
},
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 { 919, 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 "2021.05.07"
},
value ival 14
},
{
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 8
},
{
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 27
},
{
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 '00000371F07C3C000000000000000000000000000001200000002400
00000000000000000000001A00000800000F14B08003020800000600880020D208000000002000
000808010000081110120001002240000580000F0003C8E8FC8F00000000000000000000000000
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 "2-ethyl-2,5-dimethyl-hexanoic
acid;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl]
(Z)-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 "2021.05.07"
},
value sval "2-ethyl-2,5-dimethylhexanoic acid;(Z)-9-octadecenoic acid
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-tr
ihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxolanyl] ester"
},
{
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 "2-ethyl-2,5-dimethylhexanoic
acid;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymeth
yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-
(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (Z)-octadec-9-enoate"
},
{
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 "2-ethyl-2,5-dimethylhexanoic
acid;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (Z)-octadec-9-enoate"
},
{
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,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-
6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxolan-3-yl]
(Z)-octadec-9-enoate;2-ethyl-2,5-dimethyl-hexanoic 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 "2-ethyl-2,5-dimethyl-hexanoic acid;(Z)-octadec-9-enoic
acid
[(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H54O12.C10H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13
-14-15-16-17-23(34)40-28-25(36)22(19-32)41-30(28,20-33)42-29-27(38)26(37)24(35
)21(18-31)39-29;1-5-10(4,9(11)12)7-6-8(2)3/h9-10,21-22,24-29,31-33,35-38H,2-8,
11-20H2,1H3;8H,5-7H2,1-4H3,(H,11,12)/b10-9-;/t21-,22-,24-,25-,26+,27-,28+,29-,
30+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JAXDNANBZXDFCO-ZJGDYMKGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "778.50785703"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H74O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "779.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OC1C(C(OC1(CO)OC2C(C(C(C(O2)CO)O)O)
O)CO)O.CCC(C)(CCC(C)C)C(=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 "CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@]1(CO)O[
C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O.CCC(C)(CCC(C)C)C(=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 { 233, 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 "778.50785703"
}
},
count {
heavy-atom 54,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}