PC-Compounds ::= {
{
id {
id cid 5360776
},
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
},
element {
o,
o,
o,
o,
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,
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,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
13,
18,
14,
21,
14,
25,
15,
48,
16,
51,
17,
52,
19,
53,
20,
54,
22,
55,
23,
58,
24,
59,
25,
14,
15,
20,
16,
17,
37,
19,
38,
18,
39,
23,
40,
22,
41,
42,
43,
22,
24,
44,
45,
46,
47,
49,
50,
26,
27,
56,
57,
28,
60,
61,
29,
62,
63,
30,
64,
65,
31,
66,
67,
32,
68,
69,
33,
70,
71,
34,
72,
73,
35,
74,
75,
36,
76,
77,
78,
79,
80
},
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 3,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 15,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 22,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 22,
bottom 24,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 19,
bottom 21,
below 45,
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
},
conformers {
{
x {
{ 34033, 10, -4 },
{ 55124, 10, -4 },
{ 54124, 10, -4 },
{ 5926, 10, -3 },
{ 27804, 10, -4 },
{ 54736, 10, -4 },
{ 29144, 10, -4 },
{ 24154, 10, -4 },
{ 46464, 10, -4 },
{ 231, 10, -2 },
{ 63785, 10, -4 },
{ 65258, 10, -4 },
{ 41464, 10, -4 },
{ 46464, 10, -4 },
{ 50124, 10, -4 },
{ 37804, 10, -4 },
{ 48045, 10, -4 },
{ 381, 10, -2 },
{ 37804, 10, -4 },
{ 32635, 10, -4 },
{ 55124, 10, -4 },
{ 46464, 10, -4 },
{ 331, 10, -2 },
{ 63785, 10, -4 },
{ 63522, 10, -4 },
{ 71182, 10, -4 },
{ 80579, 10, -4 },
{ 88239, 10, -4 },
{ 97636, 10, -4 },
{ 105297, 10, -4 },
{ 114694, 10, -4 },
{ 122354, 10, -4 },
{ 131751, 10, -4 },
{ 139411, 10, -4 },
{ 148808, 10, -4 },
{ 156469, 10, -4 },
{ 50449, 10, -4 },
{ 36199, 10, -4 },
{ 54034, 10, -4 },
{ 31909, 10, -4 },
{ 32434, 10, -4 },
{ 36452, 10, -4 },
{ 28486, 10, -4 },
{ 60494, 10, -4 },
{ 41095, 10, -4 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 64276, 10, -4 },
{ 65905, 10, -4 },
{ 6989, 10, -3 },
{ 24704, 10, -4 },
{ 52821, 10, -4 },
{ 29144, 10, -4 },
{ 2437, 10, -3 },
{ 41095, 10, -4 },
{ 66432, 10, -4 },
{ 74282, 10, -4 },
{ 2, 10, 0 },
{ 69154, 10, -4 },
{ 85328, 10, -4 },
{ 77479, 10, -4 },
{ 8349, 10, -3 },
{ 91339, 10, -4 },
{ 102386, 10, -4 },
{ 94536, 10, -4 },
{ 100547, 10, -4 },
{ 108397, 10, -4 },
{ 119443, 10, -4 },
{ 111594, 10, -4 },
{ 117605, 10, -4 },
{ 125454, 10, -4 },
{ 1365, 10, -2 },
{ 128651, 10, -4 },
{ 134662, 10, -4 },
{ 142511, 10, -4 },
{ 153558, 10, -4 },
{ 145708, 10, -4 },
{ 152483, 10, -4 },
{ 161218, 10, -4 },
{ 160454, 10, -4 }
},
y {
{ -12643, 10, -4 },
{ 7708, 10, -4 },
{ -372, 10, -3 },
{ -6885, 10, -4 },
{ 7709, 10, -4 },
{ -28165, 10, -4 },
{ 22708, 10, -4 },
{ -6556, 10, -4 },
{ 32708, 10, -4 },
{ -30439, 10, -4 },
{ 32708, 10, -4 },
{ 9549, 10, -4 },
{ -5952, 10, -4 },
{ 2708, 10, -4 },
{ -10952, 10, -4 },
{ 7708, 10, -4 },
{ -20733, 10, -4 },
{ -21779, 10, -4 },
{ 17708, 10, -4 },
{ -1257, 10, -4 },
{ 17708, 10, -4 },
{ 22708, 10, -4 },
{ -30439, 10, -4 },
{ 22708, 10, -4 },
{ -299, 10, -4 },
{ -6727, 10, -4 },
{ -3307, 10, -4 },
{ -9735, 10, -4 },
{ -6315, 10, -4 },
{ -12743, 10, -4 },
{ -9322, 10, -4 },
{ -1575, 10, -3 },
{ -1233, 10, -3 },
{ -18758, 10, -4 },
{ -15338, 10, -4 },
{ -21766, 10, -4 },
{ -476, 10, -3 },
{ 172, 10, -3 },
{ -19129, 10, -4 },
{ -21454, 10, -4 },
{ 14608, 10, -4 },
{ 3628, 10, -4 },
{ 335, 10, -3 },
{ 14608, 10, -4 },
{ 25808, 10, -4 },
{ -36545, 10, -4 },
{ -3256, 10, -3 },
{ -10529, 10, -4 },
{ 16882, 10, -4 },
{ 23785, 10, -4 },
{ 13078, 10, -4 },
{ -34061, 10, -4 },
{ 28908, 10, -4 },
{ -12753, 10, -4 },
{ 35808, 10, -4 },
{ -10712, 10, -4 },
{ -12097, 10, -4 },
{ -35808, 10, -4 },
{ 35808, 10, -4 },
{ 678, 10, -4 },
{ 2062, 10, -4 },
{ -1372, 10, -3 },
{ -15104, 10, -4 },
{ -2329, 10, -4 },
{ -945, 10, -4 },
{ -16728, 10, -4 },
{ -18112, 10, -4 },
{ -5337, 10, -4 },
{ -3953, 10, -4 },
{ -19736, 10, -4 },
{ -2112, 10, -3 },
{ -8345, 10, -4 },
{ -6961, 10, -4 },
{ -22743, 10, -4 },
{ -24127, 10, -4 },
{ -11353, 10, -4 },
{ -9968, 10, -4 },
{ -26515, 10, -4 },
{ -25751, 10, -4 },
{ -17016, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
21,
22
},
aid2 {
20,
3,
4,
5,
6,
23,
7,
24,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 665, 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 12
},
{
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 16
},
{
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 '00000371F0783C000000000000000000000000000001200000002400
00000000000000000000001A00000800000C54A080020208000006000800009008000000000000
00000001000000111012000000224000050000070001C8E8FC8E00000000000000000000000000
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,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(h
ydroxymethyl)tetrahydrofuran-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydr
opyran-2-yl] dodecanoate"
},
{
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 "dodecanoic acid
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxo
lanyl]-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] 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 "[(2S,3R,4S,5S,6R)-2-[(2
S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)ox
olan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate"
},
{
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,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(h
ydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
dodecanoate"
},
{
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,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-
3,4-bis(oxidanyl)oxolan-2-yl]-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]
dodecanoate"
},
{
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 "lauric acid
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofur
an-2-yl]-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-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/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22
(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-2
2,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GCSPRLPXTPMSTL-IBDNADADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.28327683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H44O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)C2(C(C(C(O2)CO)O)O
)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)
O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO"
},
{
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 { 207, 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 "524.28327683"
}
},
count {
heavy-atom 36,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}