PC-Compounds ::= {
{
id {
id cid 53231601
},
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
},
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,
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
},
isotope {
{
aid 50,
value 3
},
{
aid 56,
value 3
},
{
aid 57,
value 3
},
{
aid 60,
value 3
},
{
aid 67,
value 3
},
{
aid 70,
value 3
},
{
aid 71,
value 3
},
{
aid 72,
value 3
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
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,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
11,
17,
14,
25,
18,
73,
17,
25,
7,
8,
33,
34,
9,
35,
36,
16,
37,
38,
15,
39,
40,
12,
13,
41,
42,
14,
18,
43,
17,
44,
45,
19,
46,
47,
48,
49,
51,
52,
53,
20,
50,
54,
55,
22,
56,
21,
57,
27,
58,
59,
24,
60,
25,
26,
61,
62,
29,
63,
64,
32,
65,
66,
30,
67,
30,
31,
68,
69,
31,
70,
71,
72,
74,
75,
76
},
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,
double,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 14,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 8,
lbottom 50,
right 20,
rtop 21,
rbottom 57,
parity same,
type planar
},
planar {
left 19,
ltop 13,
lbottom 56,
right 22,
rtop 24,
rbottom 60,
parity same,
type planar
},
planar {
left 27,
ltop 21,
lbottom 67,
right 30,
rtop 28,
rbottom 71,
parity same,
type planar
},
planar {
left 29,
ltop 24,
lbottom 70,
right 31,
rtop 28,
rbottom 72,
parity same,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 2, 10, 0 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 77331, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 92573, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 137953, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 130463, 10, -4 },
{ 126477, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 123923, 10, -4 },
{ 126477, 10, -4 },
{ 130463, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 63301, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -206, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 306, 10, -2 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -237, 10, -2 },
{ 387, 10, -2 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ -156, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 387, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -6, 10, -2 },
{ 306, 10, -2 },
{ 156, 10, -2 },
{ -387, 10, -2 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
11
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 575, 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 1
},
{
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 22
},
{
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 "[(1R)-1-(butanoyloxymethyl)-2-hydroxy-ethyl]
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-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 "(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,1
1,14-tetraenoic acid [(2R)-1-hydroxy-3-(1-oxobutoxy)propan-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 "[(2R)-1-butanoyloxy-3-hydroxypropan-2-yl]
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioico
sa-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 "[(2R)-1-butanoyloxy-3-hydroxypropan-2-yl]
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-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 "[(2R)-1-butanoyloxy-3-oxidanyl-propan-2-yl]
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-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 "(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,1
1,14-tetraenoic acid [(1R)-1-(butyryloxymethyl)-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/C27H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-1
8-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h8-9,11-12,14-15,17-18,25,28H,
3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-/t25-/m1/s1/i8T,9T,11T,12
T,14T,15T,17T,18T"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZNJJMSAICQHWIR-AZDMKTDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 67, 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 "464.38466850"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H44O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.7"
},
{
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)OC(CO)COC(=O)CCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[3H]/C(=C(\[3H])/C/C(=C(/[3H])\C/C(=C(/[3H])\C/C(=C(/[3H])
\CCCC(=O)O[C@H](CO)COC(=O)CCC)/[3H])/[3H])/[3H])/CCCCC"
},
{
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 { 728, 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 "464.38466850"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 8,
covalent-unit 1,
tautomers -1
}
}
}