PC-Compounds ::= {
{
id {
id cid 5282506
},
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
},
element {
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,
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,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
25,
26,
26,
26,
27,
28
},
aid2 {
24,
25,
23,
29,
22,
65,
24,
27,
28,
66,
29,
67,
9,
10,
30,
31,
11,
32,
33,
12,
34,
35,
13,
36,
37,
14,
38,
39,
15,
40,
41,
16,
42,
43,
17,
44,
45,
18,
46,
47,
19,
48,
49,
20,
50,
51,
21,
52,
53,
24,
54,
55,
26,
56,
57,
23,
25,
58,
27,
59,
60,
61,
62,
63,
64,
28,
29
},
order {
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,
double
}
},
stereo {
tetrahedral {
center 22,
above 3,
top 25,
bottom 23,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 27,
bottom 22,
below 59,
parity counterclockwise,
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
},
conformers {
{
x {
{ 112717, 10, -4 },
{ 141908, 10, -4 },
{ 116876, 10, -4 },
{ 11807, 10, -3 },
{ 13103, 10, -3 },
{ 152786, 10, -4 },
{ 159509, 10, -4 },
{ 66359, 10, -4 },
{ 6428, 10, -3 },
{ 75869, 10, -4 },
{ 54769, 10, -4 },
{ 77948, 10, -4 },
{ 5269, 10, -3 },
{ 87459, 10, -4 },
{ 43179, 10, -4 },
{ 89538, 10, -4 },
{ 411, 10, -2 },
{ 99049, 10, -4 },
{ 3159, 10, -3 },
{ 101128, 10, -4 },
{ 29511, 10, -4 },
{ 124307, 10, -4 },
{ 133818, 10, -4 },
{ 110638, 10, -4 },
{ 122228, 10, -4 },
{ 2, 10, 0 },
{ 136908, 10, -4 },
{ 146908, 10, -4 },
{ 149998, 10, -4 },
{ 65496, 10, -4 },
{ 60162, 10, -4 },
{ 65142, 10, -4 },
{ 70476, 10, -4 },
{ 76732, 10, -4 },
{ 82066, 10, -4 },
{ 53906, 10, -4 },
{ 48573, 10, -4 },
{ 77086, 10, -4 },
{ 71752, 10, -4 },
{ 53553, 10, -4 },
{ 58886, 10, -4 },
{ 88322, 10, -4 },
{ 93655, 10, -4 },
{ 42316, 10, -4 },
{ 36983, 10, -4 },
{ 88675, 10, -4 },
{ 83342, 10, -4 },
{ 41963, 10, -4 },
{ 47296, 10, -4 },
{ 99912, 10, -4 },
{ 105245, 10, -4 },
{ 30727, 10, -4 },
{ 25394, 10, -4 },
{ 100265, 10, -4 },
{ 94932, 10, -4 },
{ 30373, 10, -4 },
{ 35707, 10, -4 },
{ 118411, 10, -4 },
{ 132488, 10, -4 },
{ 123091, 10, -4 },
{ 128424, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 },
{ 110979, 10, -4 },
{ 158952, 10, -4 },
{ 160798, 10, -4 }
},
y {
{ 34705, 10, -4 },
{ 44789, 10, -4 },
{ 54268, 10, -4 },
{ 18232, 10, -4 },
{ 68268, 10, -4 },
{ 68268, 10, -4 },
{ 47577, 10, -4 },
{ -16781, 10, -4 },
{ -26563, 10, -4 },
{ -13691, 10, -4 },
{ -29653, 10, -4 },
{ -391, 10, -3 },
{ -39434, 10, -4 },
{ -819, 10, -4 },
{ -42525, 10, -4 },
{ 8962, 10, -4 },
{ -52306, 10, -4 },
{ 12052, 10, -4 },
{ -55396, 10, -4 },
{ 21834, 10, -4 },
{ -65178, 10, -4 },
{ 47577, 10, -4 },
{ 50667, 10, -4 },
{ 24924, 10, -4 },
{ 37796, 10, -4 },
{ -68268, 10, -4 },
{ 60178, 10, -4 },
{ 60178, 10, -4 },
{ 50667, 10, -4 },
{ -10642, 10, -4 },
{ -16565, 10, -4 },
{ -32702, 10, -4 },
{ -26779, 10, -4 },
{ -19831, 10, -4 },
{ -13908, 10, -4 },
{ -23513, 10, -4 },
{ -29436, 10, -4 },
{ 223, 10, -3 },
{ -3693, 10, -4 },
{ -45574, 10, -4 },
{ -39651, 10, -4 },
{ -6959, 10, -4 },
{ -1036, 10, -4 },
{ -36385, 10, -4 },
{ -42308, 10, -4 },
{ 15102, 10, -4 },
{ 9178, 10, -4 },
{ -58446, 10, -4 },
{ -52522, 10, -4 },
{ 5913, 10, -4 },
{ 11836, 10, -4 },
{ -49257, 10, -4 },
{ -5518, 10, -3 },
{ 27973, 10, -4 },
{ 2205, 10, -3 },
{ -71317, 10, -4 },
{ -65394, 10, -4 },
{ 45661, 10, -4 },
{ 42272, 10, -4 },
{ 31656, 10, -4 },
{ 37579, 10, -4 },
{ -62371, 10, -4 },
{ -70184, 10, -4 },
{ -74164, 10, -4 },
{ 52352, 10, -4 },
{ 6762, 10, -3 },
{ 41512, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
22,
23
},
aid2 {
3,
59
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 515, 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 7
},
{
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 18
},
{
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 '00000371F07838000000000000000000000000000001000000000000
00000000000000000000001A00000800000814A08002020800000600880080D008020008002020
0000000140004811101600000402400005E000070001CAE8A88000000000000000000000000000
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 "[(2S)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethyl
] hexadecanoate"
},
{
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 "hexadecanoic acid
[(2S)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furanyl]-2-hydroxyethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]
-2-hydroxyethyl] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethy
l] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-2-[(2R)-4,5-bis(oxidanyl)-3-oxidanylidene-furan-2-yl
]-2-oxidanyl-ethyl] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "palmitic acid
[(2S)-2-[(2R)-4,5-dihydroxy-3-keto-2-furyl]-2-hydroxy-ethyl] 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/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(
24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NULLRXHRYOXSEW-LAUBAEHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 61, 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 "414.26175355"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H38O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCC(=O)OCC(C1C(=O)C(=C(O1)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 "CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=O)C(=C(O1)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 { 113, 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 "414.26175355"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}