PC-Compounds ::= {
{
id {
id cid 70611876
},
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
},
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,
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,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
10,
22,
12,
14,
12,
15,
9,
56,
11,
57,
13,
68,
16,
79,
22,
10,
11,
35,
13,
36,
12,
37,
38,
16,
39,
15,
40,
41,
42,
43,
44,
45,
18,
19,
46,
47,
20,
48,
49,
21,
50,
51,
22,
52,
53,
23,
54,
55,
28,
58,
59,
25,
26,
62,
63,
27,
60,
61,
29,
64,
65,
30,
66,
67,
31,
69,
70,
32,
71,
72,
33,
73,
74,
32,
75,
76,
34,
77,
78,
80,
81,
82
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 12,
bottom 9,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 10,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 28,
lbottom 75,
right 32,
rtop 29,
rbottom 76,
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
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 140673, 10, -4 },
{ 124493, 10, -4 },
{ 149904, 10, -4 },
{ 123923, 10, -4 },
{ 158564, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 137583, 10, -4 },
{ 127583, 10, -4 },
{ 149904, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 141244, 10, -4 },
{ 135874, 10, -4 },
{ 132583, 10, -4 },
{ 138108, 10, -4 },
{ 155273, 10, -4 },
{ 136935, 10, -4 },
{ 143648, 10, -4 },
{ 121519, 10, -4 },
{ 128231, 10, -4 },
{ 147783, 10, -4 },
{ 143798, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 155273, 10, -4 },
{ 118554, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 163933, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 158564, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -17906, 10, -4 },
{ -53784, 10, -4 },
{ -53784, 10, -4 },
{ -37906, 10, -4 },
{ -32906, 10, -4 },
{ -22906, 10, -4 },
{ -2906, 10, -4 },
{ -2906, 10, -4 },
{ -32906, 10, -4 },
{ -22906, 10, -4 },
{ -37906, 10, -4 },
{ -47906, 10, -4 },
{ -17906, 10, -4 },
{ -63294, 10, -4 },
{ -63294, 10, -4 },
{ -7906, 10, -4 },
{ 12094, 10, -4 },
{ 7094, 10, -4 },
{ 22094, 10, -4 },
{ -2906, 10, -4 },
{ 27094, 10, -4 },
{ -7906, 10, -4 },
{ 37094, 10, -4 },
{ 52094, 10, -4 },
{ 57094, 10, -4 },
{ 57094, 10, -4 },
{ 52094, 10, -4 },
{ 42094, 10, -4 },
{ 52094, 10, -4 },
{ 57094, 10, -4 },
{ 52094, 10, -4 },
{ 57094, 10, -4 },
{ 52094, 10, -4 },
{ 57094, 10, -4 },
{ -39106, 10, -4 },
{ -26006, 10, -4 },
{ -31706, 10, -4 },
{ -45091, 10, -4 },
{ -14806, 10, -4 },
{ -6946, 10, -3 },
{ -64583, 10, -4 },
{ -64583, 10, -4 },
{ -6946, 10, -3 },
{ -208, 10, -3 },
{ -8982, 10, -4 },
{ 13171, 10, -4 },
{ 6268, 10, -4 },
{ 6018, 10, -4 },
{ 1292, 10, -3 },
{ 21018, 10, -4 },
{ 2792, 10, -3 },
{ -1829, 10, -4 },
{ -8732, 10, -4 },
{ 28171, 10, -4 },
{ 21268, 10, -4 },
{ -34806, 10, -4 },
{ -36006, 10, -4 },
{ 36018, 10, -4 },
{ 4292, 10, -3 },
{ 61844, 10, -4 },
{ 61844, 10, -4 },
{ 47345, 10, -4 },
{ 47345, 10, -4 },
{ 61844, 10, -4 },
{ 61844, 10, -4 },
{ 47345, 10, -4 },
{ 47345, 10, -4 },
{ -19806, 10, -4 },
{ 43171, 10, -4 },
{ 36268, 10, -4 },
{ 47345, 10, -4 },
{ 47345, 10, -4 },
{ 61844, 10, -4 },
{ 61844, 10, -4 },
{ 55194, 10, -4 },
{ 63294, 10, -4 },
{ 47345, 10, -4 },
{ 47345, 10, -4 },
{ 3294, 10, -4 },
{ 62464, 10, -4 },
{ 60194, 10, -4 },
{ 51725, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
13
},
aid2 {
4,
1,
5,
6
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 521, 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 4
},
{
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 22
},
{
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 '00000371F0783C000000000000000000000000000001200000000000
00000000000000000000001A00000800000814B08003020800000600880020D208000000002000
000808010000081110120001002240000580000F0003C8E8AC8000000000000000000000000000
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 "[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-
yl)-2,3-dihydroxy-propyl] (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
[(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2R,3R,4R)-1-(1,3-dioxolan
-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] (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 "[(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxyp
entan-3-yl] (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 "[(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrakis(oxid
anyl)pentan-3-yl] (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
[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-yl)-2,3-dihydroxy-p
ropyl] 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/C26H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-22(29)34-25(21(28)20-27)23(30)24(31)26-32-18-19-33-26/h9-10,21,23-28,30-31H
,2-8,11-20H2,1H3/b10-9-/t21-,23-,24-,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SMTYNFOCAMBGAR-OLEIKYPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "488.33491849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H48O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OC(C(CO)O)C(C(C1OCCO1)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C
1OCCO1)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 { 126, 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 "488.33491849"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}