PC-Compounds ::= {
{
id {
id cid 59263584
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22
},
aid2 {
6,
32,
9,
33,
12,
16,
12,
17,
48,
7,
9,
23,
8,
24,
25,
10,
26,
27,
11,
28,
12,
29,
30,
13,
31,
14,
34,
15,
35,
18,
36,
37,
38,
39,
19,
21,
40,
20,
41,
22,
42,
22,
46,
43,
44,
45,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 7,
bottom 9,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 6,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 31,
right 13,
rtop 34,
rbottom 14,
parity opposite,
type planar
},
planar {
left 14,
ltop 13,
lbottom 35,
right 15,
rtop 36,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 15,
lbottom 41,
right 20,
rtop 22,
rbottom 46,
parity same,
type planar
},
planar {
left 19,
ltop 17,
lbottom 42,
right 22,
rtop 47,
rbottom 20,
parity opposite,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 149904, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 66592, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 75252, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 89282, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 146613, 10, -4 },
{ 135683, 10, -4 },
{ 127214, 10, -4 },
{ 129483, 10, -4 },
{ 137953, 10, -4 },
{ 127214, 10, -4 },
{ 149904, 10, -4 }
},
y {
{ -2405, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ 595, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ 95, 10, -3 },
{ -1715, 10, -3 },
{ -4301, 10, -4 },
{ -4301, 10, -4 },
{ -188, 10, -2 },
{ -188, 10, -2 },
{ -595, 10, -3 },
{ -4301, 10, -4 },
{ -4301, 10, -4 },
{ -2025, 10, -3 },
{ -2715, 10, -3 },
{ 405, 10, -3 },
{ -285, 10, -3 },
{ -2025, 10, -3 },
{ -285, 10, -3 },
{ -8681, 10, -4 },
{ -1715, 10, -3 },
{ -19419, 10, -4 },
{ 2215, 10, -3 },
{ -2025, 10, -3 },
{ 285, 10, -3 },
{ 26319, 10, -4 },
{ 2405, 10, -3 },
{ 15581, 10, -4 },
{ -1215, 10, -3 },
{ 405, 10, -3 },
{ 2715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
6,
9,
17
},
aid2 {
1,
2,
5
}
}
}
}
}
},
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 { 409, 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 5
},
{
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 11
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000809141200010000500004C00009900388EC2CC000000000000000000000000000
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 "methyl
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate"
},
{
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 "(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11
,13-tetraenoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5S,6R,7E,9E,11Z,13E,15R)-5,
6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-tris(oxidanyl)hexadeca-7,9,11,13-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11
,13-tetraenoic acid methyl 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/C17H26O5/c1-14(18)10-7-5-3-4-6-8-11-15(19)16(20)1
2-9-13-17(21)22-2/h3-8,10-11,14-16,18-20H,9,12-13H2,1-2H3/b5-3-,6-4+,10-7+,11-
8+/t14-,15-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WQXQLTHRJRJKRW-OQUYOCSJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "310.17802393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H26O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C=CC=CC=CC=CC(C(CCCC(=O)OC)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 "C[C@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)OC)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 { 87, 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 "310.17802393"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}