PC-Compounds ::= {
{
id {
id cid 27924
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
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
},
element {
o,
o,
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,
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,
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,
4,
5,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
10,
26,
13,
28,
14,
60,
20,
64,
25,
26,
29,
75,
28,
10,
11,
12,
45,
11,
13,
16,
17,
14,
19,
46,
15,
47,
15,
18,
21,
48,
49,
50,
51,
52,
53,
54,
20,
24,
55,
22,
56,
23,
25,
57,
58,
59,
23,
29,
61,
62,
27,
63,
27,
30,
31,
32,
65,
66,
67,
68,
69,
70,
71,
72,
33,
73,
74,
34,
76,
77,
35,
78,
79,
36,
80,
81,
37,
82,
83,
38,
84,
85,
39,
86,
87,
40,
88,
89,
41,
90,
91,
42,
92,
93,
43,
94,
95,
44,
96,
97,
98,
99,
100
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
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,
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 9,
above 10,
top 11,
bottom 12,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 14,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 10,
bottom 15,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 21,
bottom 14,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 20,
bottom 24,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 18,
bottom 23,
below 25,
parity clockwise,
type tetrahedral
}
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
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
},
conformers {
{
x {
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{ 140939, 10, -4 },
{ 14821, 10, -3 },
{ 167465, 10, -4 },
{ 159229, 10, -4 },
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{ 194016, 10, -4 },
{ 131237, 10, -4 },
{ 167168, 10, -4 },
{ 158607, 10, -4 },
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{ 15722, 10, -3 },
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{ 2, 10, 0 },
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{ 16527, 10, -4 },
{ 14864, 10, -4 },
{ 23473, 10, -4 }
},
y {
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{ -18334, 10, -4 },
{ 7733, 10, -4 },
{ 2878, 10, -3 },
{ 38612, 10, -4 },
{ -37185, 10, -4 },
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{ 13143, 10, -4 },
{ 20962, 10, -4 },
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{ -22018, 10, -4 },
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{ -26929, 10, -4 },
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{ -10011, 10, -4 },
{ 3539, 10, -4 },
{ -27059, 10, -4 },
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{ -281, 10, -2 },
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{ 11252, 10, -4 },
{ -472, 10, -4 },
{ 3215, 10, -4 },
{ -3364, 10, -4 },
{ -916, 10, -3 },
{ 727, 10, -3 },
{ 23652, 10, -4 },
{ 27006, 10, -4 },
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{ 27856, 10, -4 },
{ 18732, 10, -4 },
{ 21082, 10, -4 },
{ -33516, 10, -4 },
{ -42144, 10, -4 },
{ -43708, 10, -4 },
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{ -25245, 10, -4 },
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{ -29493, 10, -4 },
{ -28928, 10, -4 },
{ -1508, 10, -3 },
{ -15645, 10, -4 },
{ -30721, 10, -4 },
{ -30156, 10, -4 },
{ -16308, 10, -4 },
{ -16873, 10, -4 },
{ -21793, 10, -4 },
{ -30402, 10, -4 },
{ -32065, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
9,
10,
12,
13,
14,
15,
18,
20
},
aid2 {
45,
1,
46,
2,
3,
21,
55,
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 { 115, 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 "2021.10.14"
},
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 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 17
},
{
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 '00000371F07C3C000000000000000000000018000001000000003000
00000608000000800000001A00000800000F54A080020208000006008802A0D208020000002000
0000080140004801141200010002500005C0000A1183CAECFC8F8000000000000000C200061000
308000000000000000'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 "[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetoxy-1,6-dihydroxy-8
-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]
pentadeca-3,8-dienyl] tetradecanoate"
},
{
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 "tetradecanoic acid
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-
4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-die
nyl] 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 "[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,1
2,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate"
},
{
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 "[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy
-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,1
3]pentadeca-3,8-dienyl] tetradecanoate"
},
{
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 "[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(hydroxymet
hyl)-4,12,12,15-tetramethyl-1,6-bis(oxidanyl)-5-oxidanylidene-14-tetracyclo[8.
5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate"
},
{
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 "myristic acid
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetoxy-1,6-dihydroxy-5-keto-4,12,12,15-te
tramethyl-8-methylol-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]
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/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(3
9)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35
)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,
28-,30-,32-,34-,35-,36-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHEDXBVPIONUQT-RGYGYFBISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "616.39751874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H56O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "616.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1
(C4(C)C)OC(=O)C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C
@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C"
},
{
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 { 13, 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 "616.39751874"
}
},
count {
heavy-atom 44,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}