PC-Compounds ::= {
{
id {
id cid 70443084
},
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,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
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,
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,
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,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
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,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
9,
13,
10,
17,
12,
18,
14,
58,
15,
65,
16,
80,
17,
18,
10,
11,
47,
12,
48,
13,
49,
50,
14,
51,
52,
53,
15,
54,
16,
55,
56,
57,
19,
20,
21,
59,
60,
22,
61,
62,
24,
63,
64,
23,
66,
67,
25,
68,
69,
27,
70,
71,
26,
72,
73,
28,
74,
75,
29,
76,
77,
30,
78,
79,
32,
81,
82,
31,
83,
84,
33,
85,
86,
34,
87,
88,
35,
89,
90,
39,
91,
92,
44,
93,
94,
37,
38,
95,
96,
40,
97,
98,
41,
99,
100,
42,
101,
43,
102,
103,
42,
104,
105,
108,
45,
106,
107,
109,
110,
111,
46,
112,
113,
114,
115,
116
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 11,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 12,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 10,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 15,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 14,
bottom 16,
below 55,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 34,
lbottom 101,
right 42,
rtop 41,
rbottom 108,
parity same,
type planar
}
},
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,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
conformers {
{
x {
{ 122803, 10, -4 },
{ 10832, 10, -3 },
{ 93485, 10, -4 },
{ 79343, 10, -4 },
{ 101249, 10, -4 },
{ 87107, 10, -4 },
{ 125051, 10, -4 },
{ 76754, 10, -4 },
{ 112803, 10, -4 },
{ 105732, 10, -4 },
{ 112803, 10, -4 },
{ 96073, 10, -4 },
{ 122803, 10, -4 },
{ 89002, 10, -4 },
{ 9159, 10, -3 },
{ 84519, 10, -4 },
{ 11798, 10, -3 },
{ 83825, 10, -4 },
{ 120568, 10, -4 },
{ 81237, 10, -4 },
{ 130227, 10, -4 },
{ 71578, 10, -4 },
{ 6899, 10, -3 },
{ 132815, 10, -4 },
{ 5933, 10, -3 },
{ 56742, 10, -4 },
{ 142474, 10, -4 },
{ 47083, 10, -4 },
{ 145063, 10, -4 },
{ 44495, 10, -4 },
{ 34836, 10, -4 },
{ 154722, 10, -4 },
{ 32247, 10, -4 },
{ 15731, 10, -3 },
{ 22588, 10, -4 },
{ 158004, 10, -4 },
{ 160592, 10, -4 },
{ 165075, 10, -4 },
{ 166969, 10, -4 },
{ 153521, 10, -4 },
{ 162487, 10, -4 },
{ 169558, 10, -4 },
{ 156109, 10, -4 },
{ 2, 10, 0 },
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{ 151626, 10, -4 },
{ 115176, 10, -4 },
{ 111721, 10, -4 },
{ 112803, 10, -4 },
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{ 100457, 10, -4 },
{ 129003, 10, -4 },
{ 122803, 10, -4 },
{ 87397, 10, -4 },
{ 93195, 10, -4 },
{ 80963, 10, -4 },
{ 789, 10, -2 },
{ 74958, 10, -4 },
{ 114391, 10, -4 },
{ 120027, 10, -4 },
{ 87414, 10, -4 },
{ 81778, 10, -4 },
{ 136403, 10, -4 },
{ 130767, 10, -4 },
{ 102854, 10, -4 },
{ 65402, 10, -4 },
{ 71038, 10, -4 },
{ 75166, 10, -4 },
{ 6953, 10, -3 },
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{ 57283, 10, -4 },
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{ 46543, 10, -4 },
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{ 45035, 10, -4 },
{ 28659, 10, -4 },
{ 34295, 10, -4 },
{ 160898, 10, -4 },
{ 155262, 10, -4 },
{ 38424, 10, -4 },
{ 32788, 10, -4 },
{ 151134, 10, -4 },
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{ 16412, 10, -4 },
{ 22048, 10, -4 },
{ 154447, 10, -4 },
{ 152385, 10, -4 },
{ 164148, 10, -4 },
{ 166211, 10, -4 },
{ 168631, 10, -4 },
{ 170694, 10, -4 },
{ 171353, 10, -4 },
{ 149965, 10, -4 },
{ 147902, 10, -4 },
{ 15893, 10, -3 },
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{ 159665, 10, -4 },
{ 161728, 10, -4 },
{ 175546, 10, -4 },
{ 25989, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 145482, 10, -4 },
{ 143419, 10, -4 },
{ 145637, 10, -4 },
{ 153231, 10, -4 },
{ 157615, 10, -4 }
},
y {
{ 33114, 10, -4 },
{ 16384, 10, -4 },
{ 3829, 10, -3 },
{ 24148, 10, -4 },
{ 9313, 10, -4 },
{ -483, 10, -3 },
{ 20866, 10, -4 },
{ 33807, 10, -4 },
{ 33114, 10, -4 },
{ 26043, 10, -4 },
{ 43114, 10, -4 },
{ 28631, 10, -4 },
{ 43114, 10, -4 },
{ 2156, 10, -3 },
{ 11901, 10, -4 },
{ 483, 10, -3 },
{ 13795, 10, -4 },
{ 40879, 10, -4 },
{ 4136, 10, -4 },
{ 50538, 10, -4 },
{ 1548, 10, -4 },
{ 53126, 10, -4 },
{ 62785, 10, -4 },
{ -8111, 10, -4 },
{ 65373, 10, -4 },
{ 75033, 10, -4 },
{ -107, 10, -2 },
{ 77621, 10, -4 },
{ -20359, 10, -4 },
{ 8728, 10, -3 },
{ 89868, 10, -4 },
{ -22947, 10, -4 },
{ 99528, 10, -4 },
{ -32606, 10, -4 },
{ 102116, 10, -4 },
{ -68655, 10, -4 },
{ -78314, 10, -4 },
{ -61584, 10, -4 },
{ -35194, 10, -4 },
{ -85385, 10, -4 },
{ -51925, 10, -4 },
{ -44854, 10, -4 },
{ -95045, 10, -4 },
{ 111775, 10, -4 },
{ -102116, 10, -4 },
{ -111775, 10, -4 },
{ 27386, 10, -4 },
{ 24438, 10, -4 },
{ 49314, 10, -4 },
{ 43114, 10, -4 },
{ 33015, 10, -4 },
{ 43114, 10, -4 },
{ 49314, 10, -4 },
{ 27549, 10, -4 },
{ 5912, 10, -4 },
{ 9908, 10, -4 },
{ 2209, 10, -4 },
{ 19764, 10, -4 },
{ 3596, 10, -4 },
{ -204, 10, -3 },
{ 51078, 10, -4 },
{ 56714, 10, -4 },
{ 2088, 10, -4 },
{ 7724, 10, -4 },
{ 3324, 10, -4 },
{ 52586, 10, -4 },
{ 4695, 10, -3 },
{ 63326, 10, -4 },
{ 68962, 10, -4 },
{ -8652, 10, -4 },
{ -14288, 10, -4 },
{ 64833, 10, -4 },
{ 59197, 10, -4 },
{ 75573, 10, -4 },
{ 81209, 10, -4 },
{ -10159, 10, -4 },
{ -4523, 10, -4 },
{ 7708, 10, -3 },
{ 71444, 10, -4 },
{ -9214, 10, -4 },
{ -20899, 10, -4 },
{ -26535, 10, -4 },
{ 8782, 10, -3 },
{ 93456, 10, -4 },
{ 89328, 10, -4 },
{ 83692, 10, -4 },
{ -22407, 10, -4 },
{ -16771, 10, -4 },
{ 100068, 10, -4 },
{ 105704, 10, -4 },
{ -33147, 10, -4 },
{ -38783, 10, -4 },
{ 101575, 10, -4 },
{ 95939, 10, -4 },
{ -63576, 10, -4 },
{ -71275, 10, -4 },
{ -83393, 10, -4 },
{ -75694, 10, -4 },
{ -66663, 10, -4 },
{ -58964, 10, -4 },
{ -3081, 10, -3 },
{ -80307, 10, -4 },
{ -88006, 10, -4 },
{ -46846, 10, -4 },
{ -54545, 10, -4 },
{ -100123, 10, -4 },
{ -92424, 10, -4 },
{ -46458, 10, -4 },
{ 11338, 10, -3 },
{ 117764, 10, -4 },
{ 11017, 10, -3 },
{ -97037, 10, -4 },
{ -104736, 10, -4 },
{ -11338, 10, -3 },
{ -117764, 10, -4 },
{ -11017, 10, -3 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
9,
10,
12,
14,
15
},
aid2 {
11,
2,
3,
4,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 757, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 34
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C3C000000000000000000000000004800000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S,3R,4R)-2-dodecanoyloxy-3,4,5-trihydroxy-1-(oxetan-
2-yl)pentyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-9-octadecenoic acid
[(1S,2S,3R,4R)-3,4,5-trihydroxy-1-(2-oxetanyl)-2-(1-oxododecoxy)pentyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S,3R,4R)-2-dodecanoyloxy
-3,4,5-trihydroxy-1-(oxetan-2-yl)pentyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S,3R,4R)-2-dodecanoyloxy-3,4,5-trihydroxy-1-(oxetan-
2-yl)pentyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S,3R,4R)-2-dodecanoyloxy-1-(oxetan-2-yl)-3,4,5-tris(
oxidanyl)pentyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-octadec-9-enoic acid
[(1S,2S,3R,4R)-3,4,5-trihydroxy-2-lauroyloxy-1-(oxetan-2-yl)pentyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C38H70O8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-23
-25-27-34(41)45-37(33-29-30-44-33)38(36(43)32(40)31-39)46-35(42)28-26-24-21-19
-12-10-8-6-4-2/h15-16,32-33,36-40,43H,3-14,17-31H2,1-2H3/b16-15-/t32-,33?,36-,
37+,38+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OHYKWAAIVHSYBC-XWOOVECOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 109, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "654.50706919"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C38H70O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "655.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)OC(C(C1CCO1)OC(=O)CCCCCCCC=CCCCCCCCC)C(C(C
O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)O[C@H]([C@H](C1CCO1)OC(=O)CCCCCCC/C=C\CCCC
CCCC)[C@@H]([C@@H](CO)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 123, 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 "654.50706919"
}
},
count {
heavy-atom 46,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}