PC-Compounds ::= {
{
id {
id cid 44120032
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
39,
39,
39
},
aid2 {
7,
52,
11,
23,
38,
30,
87,
30,
38,
8,
9,
40,
10,
12,
41,
11,
13,
42,
15,
43,
44,
14,
45,
46,
47,
48,
49,
50,
16,
17,
51,
18,
19,
53,
54,
55,
20,
56,
57,
58,
59,
30,
60,
25,
26,
24,
28,
32,
61,
23,
33,
35,
62,
31,
63,
27,
64,
65,
27,
66,
67,
68,
69,
70,
29,
71,
34,
36,
34,
72,
73,
74,
75,
76,
77,
78,
80,
37,
79,
39,
81,
82,
38,
83,
84,
85,
86
},
order {
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 8,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 13,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 17,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 24,
top 28,
bottom 32,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 35,
bottom 33,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 31,
below 63,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 10,
lbottom 18,
right 19,
rtop 60,
rbottom 30,
parity opposite,
type planar
},
planar {
left 17,
ltop 14,
lbottom 56,
right 20,
rtop 26,
rbottom 25,
parity opposite,
type planar
},
planar {
left 25,
ltop 20,
lbottom 66,
right 27,
rtop 70,
rbottom 24,
parity opposite,
type planar
},
planar {
left 28,
ltop 21,
lbottom 71,
right 29,
rtop 36,
rbottom 34,
parity opposite,
type planar
},
planar {
left 31,
ltop 23,
lbottom 72,
right 34,
rtop 80,
rbottom 29,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 92573, 10, -4 },
{ 89282, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 85991, 10, -4 },
{ 94842, 10, -4 },
{ 92573, 10, -4 },
{ 101042, 10, -4 },
{ 120632, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 77331, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 123923, 10, -4 }
},
y {
{ -319, 10, -2 },
{ -169, 10, -2 },
{ 731, 10, -2 },
{ -819, 10, -2 },
{ -819, 10, -2 },
{ 881, 10, -2 },
{ -369, 10, -2 },
{ -469, 10, -2 },
{ -319, 10, -2 },
{ -519, 10, -2 },
{ -219, 10, -2 },
{ -519, 10, -2 },
{ -369, 10, -2 },
{ -169, 10, -2 },
{ -619, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -669, 10, -2 },
{ -669, 10, -2 },
{ -19, 10, -2 },
{ 281, 10, -2 },
{ 731, 10, -2 },
{ 681, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 131, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ -769, 10, -2 },
{ 581, 10, -2 },
{ 231, 10, -2 },
{ 681, 10, -2 },
{ 531, 10, -2 },
{ 831, 10, -2 },
{ 381, 10, -2 },
{ 881, 10, -2 },
{ 831, 10, -2 },
{ 281, 10, -2 },
{ -307, 10, -2 },
{ -438, 10, -2 },
{ -381, 10, -2 },
{ -52977, 10, -4 },
{ -46074, 10, -4 },
{ -46531, 10, -4 },
{ -55, 10, -1 },
{ -57269, 10, -4 },
{ -31531, 10, -4 },
{ -4, 10, 0 },
{ -42269, 10, -4 },
{ -231, 10, -2 },
{ -35, 10, -1 },
{ -16531, 10, -4 },
{ -25, 10, -1 },
{ -27269, 10, -4 },
{ -38, 10, -2 },
{ -61531, 10, -4 },
{ -7, 10, 0 },
{ -72269, 10, -4 },
{ -638, 10, -2 },
{ 219, 10, -2 },
{ 669, 10, -2 },
{ 65, 10, -1 },
{ 22023, 10, -4 },
{ 28926, 10, -4 },
{ 112, 10, -2 },
{ -1531, 10, -4 },
{ -1, 10, 0 },
{ -12269, 10, -4 },
{ 1, 10, 0 },
{ 412, 10, -2 },
{ 55, 10, -1 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 17731, 10, -4 },
{ 73469, 10, -4 },
{ 65, 10, -1 },
{ 62731, 10, -4 },
{ 862, 10, -2 },
{ 562, 10, -2 },
{ 43926, 10, -4 },
{ 37023, 10, -4 },
{ 943, 10, -2 },
{ 281, 10, -2 },
{ 219, 10, -2 },
{ 281, 10, -2 },
{ -881, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
14,
21,
22,
23
},
aid2 {
1,
12,
13,
16,
32,
33,
31
}
}
}
}
}
},
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 { 102, 10, 1 }
},
{
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 6
},
{
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 15
},
{
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 '00000371F07C38000000000000000000000000000000000000002000
00000000000000000000001A00000800000D14A080020208000006008802A0D208000000002000
0008080100004808141600210002500004E00008B1838888C08E00000000000000000000000000
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 "(2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,
5,7,9,11,15-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo
-nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
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 "(2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,
5,7,9,11,15-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo
nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9S,10E<
/I>,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11
,15-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]
-8-oxononadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,
5,7,9,11,15-hexamethyl-19-[(2R,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo
nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-3,5,7,9,11,1
5-hexamethyl-19-[(2R,3R)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxi
danyl-8-oxidanylidene-nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-8-
keto-19-[(2R,3R)-6-keto-3-methyl-2,3-dihydropyran-2-yl]-3,5,7,9,11,15-hexameth
yl-nonadeca-2,10,12,16,18-pentaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)
19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11
,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17
+,23-20+,28-19+/t22-,24+,25-,26-,27+,29+,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YACHGFWEQXFSBS-BMZDDNDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 79, 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 "540.34508925"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H48O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=C
C1C(C=CC(=O)O1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C(=C\[C@@H](C)C/C=C/C(=C/[C@H](C)C(=O)[C@@H](C)[C@@H]([
C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]1[C@@H](C=CC(=O)O1)C"
},
{
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 { 101, 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 "540.34508925"
}
},
count {
heavy-atom 39,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}