PC-Compounds ::= {
{
id {
id cid 44449059
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
26,
27
},
aid2 {
18,
19,
16,
64,
18,
22,
65,
6,
7,
28,
29,
8,
30,
31,
10,
32,
33,
11,
34,
35,
12,
13,
36,
37,
14,
38,
41,
42,
43,
15,
39,
40,
18,
44,
45,
17,
46,
20,
47,
19,
22,
48,
23,
49,
50,
51,
52,
21,
53,
25,
54,
55,
56,
57,
26,
58,
26,
27,
59,
60,
27,
61,
62,
63
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 19,
bottom 22,
below 48,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 7,
lbottom 38,
right 14,
rtop 46,
rbottom 17,
parity opposite,
type planar
},
planar {
left 15,
ltop 12,
lbottom 47,
right 20,
rtop 53,
rbottom 21,
parity opposite,
type planar
},
planar {
left 23,
ltop 17,
lbottom 58,
right 26,
rtop 24,
rbottom 62,
parity same,
type planar
},
planar {
left 25,
ltop 21,
lbottom 61,
right 27,
rtop 63,
rbottom 24,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 149904, 10, -4 },
{ 193205, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 175885, 10, -4 },
{ 54641, 10, -4 },
{ 149904, 10, -4 },
{ 167224, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 184545, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 5135, 10, -3 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 40611, 10, -4 },
{ 115263, 10, -4 },
{ 181254, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 163239, 10, -4 },
{ 17121, 10, -3 },
{ 106603, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 18056, 10, -3 },
{ 18853, 10, -3 },
{ 49272, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 181254, 10, -4 },
{ 198574, 10, -4 }
},
y {
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 375, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 16423, 10, -4 },
{ 23326, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 8577, 10, -4 },
{ 1674, 10, -4 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ 56, 10, -2 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ 42869, 10, -4 },
{ 406, 10, -2 },
{ 32131, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -106, 10, -2 },
{ -337, 10, -2 },
{ -194, 10, -2 },
{ -13577, 10, -4 },
{ -6674, 10, -4 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -163, 10, -2 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -256, 10, -2 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -163, 10, -2 },
{ -337, 10, -2 },
{ -337, 10, -2 },
{ -94, 10, -2 },
{ -256, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
16
},
aid2 {
2
}
}
}
}
}
},
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 { 449, 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 4
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B00038800000000000000000000000000000000
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 "2,3-dihydroxypropyl
(5E,8E,11Z,14E)-icosa-5,8,11,14-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 "(5E,8E,11Z,14E)-eicosa-5,8,11,14-tetraenoic acid
2,3-dihydroxypropyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,3-dihydroxypropyl
(5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,3-dihydroxypropyl
(5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,3-bis(oxidanyl)propyl
(5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,8E,11Z,14E)-eicosa-5,8,11,14-tetraenoic acid glyceryl
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/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,1
7-21H2,1H3/b7-6+,10-9-,13-12+,16-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DCPCOKIYJYGMDN-KRVWOSPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 55, 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 "378.27700969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H38O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)OCC(CO)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 { 668, 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 "378.27700969"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}