PC-Compounds ::= {
{
id {
id cid 53481455
},
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
},
element {
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,
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,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28
},
aid2 {
15,
18,
17,
64,
18,
23,
65,
24,
66,
7,
8,
29,
30,
9,
31,
32,
13,
33,
34,
14,
35,
36,
11,
12,
37,
38,
16,
39,
40,
18,
41,
42,
43,
44,
45,
22,
47,
23,
24,
46,
21,
48,
19,
26,
49,
25,
50,
51,
21,
27,
52,
53,
54,
28,
59,
55,
56,
57,
58,
27,
60,
28,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 19,
bottom 26,
below 49,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 47,
right 22,
rtop 28,
rbottom 59,
parity same,
type planar
},
planar {
left 16,
ltop 11,
lbottom 48,
right 21,
rtop 20,
rbottom 54,
parity same,
type planar
},
planar {
left 25,
ltop 19,
lbottom 60,
right 27,
rtop 20,
rbottom 62,
parity same,
type planar
},
planar {
left 26,
ltop 17,
lbottom 61,
right 28,
rtop 63,
rbottom 22,
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,
66
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 96772, 10, -4 },
{ 100757, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 115072, 10, -4 },
{ 117341, 10, -4 },
{ 108872, 10, -4 },
{ 4269, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 108681, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 108681, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 80622, 10, -4 },
{ 117341, 10, -4 },
{ 89282, 10, -4 },
{ 117341, 10, -4 },
{ 100021, 10, -4 },
{ 111972, 10, -4 },
{ 2, 10, 0 },
{ 3403, 10, -3 }
},
y {
{ -394, 10, -2 },
{ 56, 10, -2 },
{ -544, 10, -2 },
{ -444, 10, -2 },
{ -594, 10, -2 },
{ 506, 10, -2 },
{ 456, 10, -2 },
{ 606, 10, -2 },
{ 356, 10, -2 },
{ -444, 10, -2 },
{ -394, 10, -2 },
{ -394, 10, -2 },
{ 656, 10, -2 },
{ 306, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 6, 10, -2 },
{ -444, 10, -2 },
{ -94, 10, -2 },
{ -294, 10, -2 },
{ -394, 10, -2 },
{ 206, 10, -2 },
{ -394, 10, -2 },
{ -544, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ 156, 10, -2 },
{ 44774, 10, -4 },
{ 51677, 10, -4 },
{ 51426, 10, -4 },
{ 44523, 10, -4 },
{ 66426, 10, -4 },
{ 59523, 10, -4 },
{ 29774, 10, -4 },
{ 36677, 10, -4 },
{ -4915, 10, -3 },
{ -4915, 10, -3 },
{ -3465, 10, -3 },
{ -3465, 10, -3 },
{ -3465, 10, -3 },
{ -3465, 10, -3 },
{ 60231, 10, -4 },
{ 687, 10, -2 },
{ 70969, 10, -4 },
{ -382, 10, -2 },
{ 337, 10, -2 },
{ -506, 10, -2 },
{ -25, 10, -2 },
{ -8323, 10, -4 },
{ -15226, 10, -4 },
{ -23574, 10, -4 },
{ -30477, 10, -4 },
{ -425, 10, -2 },
{ -3465, 10, -3 },
{ -3465, 10, -3 },
{ -60226, 10, -4 },
{ -53323, 10, -4 },
{ 175, 10, -2 },
{ -113, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 187, 10, -2 },
{ 118, 10, -2 },
{ -413, 10, -2 },
{ -656, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
17
},
aid2 {
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 { 475, 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 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
0008080100000809141200010002500005C0000B90038800000000000000000000000000000000
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-hydroxy-1-(hydroxymethyl)ethyl]
(5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-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 "(5Z,8Z,11S,12E,14Z)-11-hydroxyeicosa-5,8,12,14-tetraenoic
acid 1,3-dihydroxypropan-2-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 "1,3-dihydroxypropan-2-yl
(5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12
,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 "1,3-dihydroxypropan-2-yl
(5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,3-bis(oxidanyl)propan-2-yl
(5Z,8Z,11S,12E,14Z)-11-oxidanylicosa-5,8,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,11S,12E,14Z)-11-hydroxyeicosa-5,8,12,14-tetraenoic
acid (2-hydroxy-1-methylol-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/C23H38O5/c1-2-3-4-5-7-10-13-16-21(26)17-14-11-8-6
-9-12-15-18-23(27)28-22(19-24)20-25/h6-7,9-11,13-14,16,21-22,24-26H,2-5,8,12,1
5,17-20H2,1H3/b9-6-,10-7-,14-11-,16-13+/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SSHLWLAPLZCWOT-XYOZOUKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "394.27192431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H38O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CC=CC(CC=CCC=CCCCC(=O)OC(CO)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@H](C/C=C\C/C=C\CCCC(=O)OC(CO)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 { 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 "394.27192431"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}