PC-Compounds ::= {
{
id {
id cid 119626
},
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
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
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
},
aid2 {
10,
11,
11,
13,
7,
62,
8,
63,
9,
64,
12,
71,
8,
9,
31,
10,
32,
11,
33,
12,
34,
35,
36,
37,
14,
38,
39,
18,
44,
45,
16,
19,
40,
41,
17,
42,
43,
18,
48,
49,
50,
51,
20,
46,
47,
21,
52,
53,
22,
54,
55,
23,
56,
57,
24,
58,
59,
25,
60,
61,
26,
65,
66,
27,
67,
68,
28,
69,
70,
29,
72,
73,
30,
74,
75,
76,
77,
78
},
order {
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
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 9,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 10,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 11,
bottom 7,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 2,
bottom 9,
below 35,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 96772, 10, -4 },
{ 100757, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 122753, 10, -4 },
{ 126738, 10, -4 },
{ 118512, 10, -4 },
{ 114526, 10, -4 },
{ 2, 10, 0 },
{ 131413, 10, -4 },
{ 135398, 10, -4 },
{ 127172, 10, -4 },
{ 123187, 10, -4 },
{ 141053, 10, -4 },
{ 143322, 10, -4 },
{ 134853, 10, -4 }
},
y {
{ -5095, 10, -3 },
{ -5095, 10, -3 },
{ -8095, 10, -3 },
{ -7095, 10, -3 },
{ -7095, 10, -3 },
{ -4095, 10, -3 },
{ -7095, 10, -3 },
{ -6595, 10, -3 },
{ -6595, 10, -3 },
{ -5595, 10, -3 },
{ -5595, 10, -3 },
{ -5095, 10, -3 },
{ -4095, 10, -3 },
{ -3595, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 4905, 10, -3 },
{ 5405, 10, -3 },
{ 6405, 10, -3 },
{ 6905, 10, -3 },
{ 7905, 10, -3 },
{ 8405, 10, -3 },
{ -7405, 10, -3 },
{ -7215, 10, -3 },
{ -7215, 10, -3 },
{ -4975, 10, -3 },
{ -4975, 10, -3 },
{ -49873, 10, -4 },
{ -56776, 10, -4 },
{ -35124, 10, -4 },
{ -42027, 10, -4 },
{ -11776, 10, -4 },
{ -4873, 10, -4 },
{ -5124, 10, -4 },
{ -12027, 10, -4 },
{ -41776, 10, -4 },
{ -34873, 10, -4 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ -26776, 10, -4 },
{ -19873, 10, -4 },
{ -20124, 10, -4 },
{ -27027, 10, -4 },
{ 3224, 10, -4 },
{ 10127, 10, -4 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 18224, 10, -4 },
{ 25127, 10, -4 },
{ 39876, 10, -4 },
{ 32973, 10, -4 },
{ 33224, 10, -4 },
{ 40127, 10, -4 },
{ -8405, 10, -3 },
{ -6785, 10, -3 },
{ -6785, 10, -3 },
{ 54876, 10, -4 },
{ 47973, 10, -4 },
{ 48224, 10, -4 },
{ 55127, 10, -4 },
{ 69876, 10, -4 },
{ 62973, 10, -4 },
{ -3785, 10, -3 },
{ 63224, 10, -4 },
{ 70127, 10, -4 },
{ 84876, 10, -4 },
{ 77973, 10, -4 },
{ 78681, 10, -4 },
{ 8715, 10, -3 },
{ 89419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11
},
aid2 {
3,
4,
5,
12,
2
}
}
}
}
}
},
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 { 381, 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 6
},
{
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 19
},
{
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 '00000371F07838000000000000000000000000000000000000002400
00000000000000000000001A00000800000814B080030208000006000000000000000000000000
00000000000000111002000000224000050000070001C0E0AC0000000000000000000000000000
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 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxy-tetrahydro
pyran-3,4,5-triol"
},
{
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 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5
-triol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,4S,5R,6R)-2-(hyd
roxymethyl)-6-octadecoxyoxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5
-triol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxy-oxane-3,4,
5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,4S,5R,6R)-2-methylol-6-stearyloxy-tetrahydropyran-3
,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h20-28H,2-19H2,1H3/t20-,21-,22+,2
3-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UFSKIYBOKFBSOA-GNADVCDUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 68, 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 "432.34508925"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H48O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)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 "CCCCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O
)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 { 994, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.34508925"
}
},
count {
heavy-atom 30,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}