PC-Compounds ::= {
{
id {
id cid 394185
},
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
},
element {
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
13,
17,
14,
24,
13,
53,
18,
56,
21,
58,
24,
27,
30,
10,
11,
14,
17,
12,
13,
35,
15,
20,
36,
16,
21,
22,
18,
19,
37,
18,
25,
38,
19,
23,
39,
40,
41,
42,
43,
44,
24,
26,
45,
27,
46,
47,
48,
49,
28,
29,
50,
51,
52,
30,
54,
55,
28,
57,
59,
60,
61,
31,
32,
62,
33,
34,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 20,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 21,
bottom 16,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 3,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 9,
bottom 19,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 25,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 19,
bottom 23,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 13,
bottom 15,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 26,
bottom 24,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 12,
bottom 27,
below 46,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 83867, 10, -4 },
{ 72181, 10, -4 },
{ 94661, 10, -4 },
{ 81001, 10, -4 },
{ 107504, 10, -4 },
{ 54481, 10, -4 },
{ 125852, 10, -4 },
{ 45806, 10, -4 },
{ 81001, 10, -4 },
{ 89661, 10, -4 },
{ 72341, 10, -4 },
{ 98759, 10, -4 },
{ 89661, 10, -4 },
{ 81161, 10, -4 },
{ 72341, 10, -4 },
{ 99002, 10, -4 },
{ 79867, 10, -4 },
{ 81001, 10, -4 },
{ 90144, 10, -4 },
{ 63241, 10, -4 },
{ 107855, 10, -4 },
{ 98524, 10, -4 },
{ 108358, 10, -4 },
{ 6316, 10, -3 },
{ 6368, 10, -3 },
{ 54639, 10, -4 },
{ 117332, 10, -4 },
{ 117585, 10, -4 },
{ 108478, 10, -4 },
{ 45921, 10, -4 },
{ 37319, 10, -4 },
{ 28602, 10, -4 },
{ 2, 10, 0 },
{ 28486, 10, -4 },
{ 93911, 10, -4 },
{ 64979, 10, -4 },
{ 81229, 10, -4 },
{ 72341, 10, -4 },
{ 99104, 10, -4 },
{ 75595, 10, -4 },
{ 74347, 10, -4 },
{ 75632, 10, -4 },
{ 8621, 10, -3 },
{ 94192, 10, -4 },
{ 57842, 10, -4 },
{ 113119, 10, -4 },
{ 104722, 10, -4 },
{ 98378, 10, -4 },
{ 92325, 10, -4 },
{ 6678, 10, -3 },
{ 58311, 10, -4 },
{ 6058, 10, -3 },
{ 91561, 10, -4 },
{ 58679, 10, -4 },
{ 50709, 10, -4 },
{ 75632, 10, -4 },
{ 123015, 10, -4 },
{ 112762, 10, -4 },
{ 102279, 10, -4 },
{ 108553, 10, -4 },
{ 114678, 10, -4 },
{ 37391, 10, -4 },
{ 23162, 10, -4 },
{ 14667, 10, -4 },
{ 16838, 10, -4 },
{ 22287, 10, -4 },
{ 28414, 10, -4 },
{ 34686, 10, -4 }
},
y {
{ 9165, 10, -4 },
{ -19492, 10, -4 },
{ 19861, 10, -4 },
{ 26201, 10, -4 },
{ 1205, 10, -3 },
{ -1925, 10, -3 },
{ 2208, 10, -4 },
{ -13667, 10, -4 },
{ -3799, 10, -4 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ -3679, 10, -4 },
{ 11201, 10, -4 },
{ -14214, 10, -4 },
{ 11201, 10, -4 },
{ -14, 10, -1 },
{ 2237, 10, -4 },
{ 16201, 10, -4 },
{ -19303, 10, -4 },
{ -3868, 10, -4 },
{ 2056, 10, -4 },
{ 6318, 10, -4 },
{ -19302, 10, -4 },
{ -14284, 10, -4 },
{ 16201, 10, -4 },
{ 1232, 10, -4 },
{ -3027, 10, -4 },
{ -13778, 10, -4 },
{ -29301, 10, -4 },
{ -3667, 10, -4 },
{ 1432, 10, -4 },
{ -3467, 10, -4 },
{ 1633, 10, -4 },
{ -13466, 10, -4 },
{ -616, 10, -3 },
{ 5451, 10, -4 },
{ -22714, 10, -4 },
{ 17401, 10, -4 },
{ -225, 10, -2 },
{ 6731, 10, -4 },
{ -587, 10, -4 },
{ 19301, 10, -4 },
{ -24095, 10, -4 },
{ -24, 10, -1 },
{ -6916, 10, -4 },
{ 5333, 10, -4 },
{ 6464, 10, -4 },
{ 12516, 10, -4 },
{ 6172, 10, -4 },
{ 2157, 10, -3 },
{ 19301, 10, -4 },
{ 10831, 10, -4 },
{ 2523, 10, -3 },
{ 5935, 10, -4 },
{ 6027, 10, -4 },
{ 29301, 10, -4 },
{ -16772, 10, -4 },
{ 15337, 10, -4 },
{ -29375, 10, -4 },
{ -355, 10, -2 },
{ -29226, 10, -4 },
{ 7632, 10, -4 },
{ 6966, 10, -4 },
{ 4795, 10, -4 },
{ -37, 10, -2 },
{ -13395, 10, -4 },
{ -19666, 10, -4 },
{ -13538, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
14,
15,
16,
18,
20,
21
},
aid2 {
17,
35,
36,
22,
3,
37,
25,
39,
4,
26,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F0783C000000000000000000000000000001200000003460
81000480000048900000001A00000800000F14A080020208000006008802A0D208020000002000
0000080140004811101200010002400005C0000F0103CBECFCCF8000000000000000C000060000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-
6,14,18-trimethyl-8-(4-methyl-2-oxo-pent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01
,7.04,19.013,18]nonadec-14-ene-9,16-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-
6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,
7.04,19.013,18]nonadec-14-ene-9,16-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6
,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-
6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,
7.04,19.013,18]nonadec-14-ene-9,16-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-6,14,18-trimethyl-
8-(4-methyl-2-oxidanylidene-pent-3-enyl)-4,5,17-tris(oxidanyl)-3,10-dioxapenta
cyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-
8-(2-keto-4-methyl-pent-3-enyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0
1,7.04,19.013,18]nonadec-14-ene-9,16-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H34O8/c1-11(2)6-14(27)8-15-19-13(4)20(29)26(32
)23-24(5)16(12(3)7-17(28)21(24)30)9-18(34-22(15)31)25(19,23)10-33-26/h6-7,13,1
5-16,18-21,23,29-30,32H,8-10H2,1-5H3/t13-,15-,16+,18-,19-,20-,21-,23-,24-,25+,
26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FQKZHMCFLCFWHD-NXCIYNMCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "474.22536804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H34O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)CC
(=O)C=C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)(
[C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)CC(=O)C=C(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 13, 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 "474.22536804"
}
},
count {
heavy-atom 34,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}