PC-Compounds ::= {
{
id {
id cid 10006015
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
18,
19,
19,
19,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
13,
48,
14,
49,
15,
17,
18,
21,
54,
20,
25,
56,
10,
12,
14,
37,
11,
18,
20,
15,
17,
19,
13,
16,
38,
15,
23,
21,
24,
17,
25,
22,
39,
40,
41,
26,
22,
27,
42,
43,
44,
45,
46,
47,
28,
29,
50,
51,
52,
53,
30,
55,
31,
57,
32,
58,
33,
59,
34,
60,
35,
61,
36,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 14,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 16,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 15,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 9,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 12,
lbottom 17,
right 25,
rtop 28,
rbottom 8,
parity opposite,
type planar
},
planar {
left 26,
ltop 20,
lbottom 50,
right 29,
rtop 57,
rbottom 31,
parity opposite,
type planar
},
planar {
left 28,
ltop 25,
lbottom 55,
right 30,
rtop 58,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 59,
right 33,
rtop 61,
rbottom 35,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 60,
right 34,
rtop 62,
rbottom 36,
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
},
conformers {
{
x {
{ 71971, 10, -4 },
{ 64054, 10, -4 },
{ 87446, 10, -4 },
{ 111213, 10, -4 },
{ 55288, 10, -4 },
{ 49006, 10, -4 },
{ 60664, 10, -4 },
{ 114965, 10, -4 },
{ 72248, 10, -4 },
{ 68828, 10, -4 },
{ 88563, 10, -4 },
{ 85975, 10, -4 },
{ 76197, 10, -4 },
{ 65676, 10, -4 },
{ 84857, 10, -4 },
{ 99964, 10, -4 },
{ 102553, 10, -4 },
{ 58599, 10, -4 },
{ 91152, 10, -4 },
{ 624, 10, -2 },
{ 55405, 10, -4 },
{ 51842, 10, -4 },
{ 67134, 10, -4 },
{ 73411, 10, -4 },
{ 104965, 10, -4 },
{ 52552, 10, -4 },
{ 42001, 10, -4 },
{ 99964, 10, -4 },
{ 46124, 10, -4 },
{ 104965, 10, -4 },
{ 36276, 10, -4 },
{ 99964, 10, -4 },
{ 29848, 10, -4 },
{ 104965, 10, -4 },
{ 2, 10, 0 },
{ 99964, 10, -4 },
{ 75988, 10, -4 },
{ 83775, 10, -4 },
{ 9714, 10, -3 },
{ 92756, 10, -4 },
{ 85163, 10, -4 },
{ 69755, 10, -4 },
{ 61516, 10, -4 },
{ 64514, 10, -4 },
{ 69481, 10, -4 },
{ 78206, 10, -4 },
{ 77341, 10, -4 },
{ 75527, 10, -4 },
{ 68849, 10, -4 },
{ 50431, 10, -4 },
{ 43101, 10, -4 },
{ 35899, 10, -4 },
{ 40901, 10, -4 },
{ 42896, 10, -4 },
{ 93764, 10, -4 },
{ 118064, 10, -4 },
{ 48245, 10, -4 },
{ 111165, 10, -4 },
{ 34155, 10, -4 },
{ 93764, 10, -4 },
{ 31969, 10, -4 },
{ 111165, 10, -4 },
{ 18923, 10, -4 },
{ 13894, 10, -4 },
{ 21077, 10, -4 },
{ 94595, 10, -4 },
{ 96864, 10, -4 },
{ 105334, 10, -4 }
},
y {
{ 39331, 10, -4 },
{ -11747, 10, -4 },
{ 44927, 10, -4 },
{ 21694, 10, -4 },
{ 27002, 10, -4 },
{ -7835, 10, -4 },
{ 33108, 10, -4 },
{ -1626, 10, -4 },
{ 6202, 10, -4 },
{ 15599, 10, -4 },
{ 21782, 10, -4 },
{ 12122, 10, -4 },
{ 30268, 10, -4 },
{ -1879, 10, -4 },
{ 35268, 10, -4 },
{ 7034, 10, -4 },
{ 16694, 10, -4 },
{ 17566, 10, -4 },
{ 31441, 10, -4 },
{ 2326, 10, -3 },
{ -15, 10, -3 },
{ 9638, 10, -4 },
{ 34495, 10, -4 },
{ -8218, 10, -4 },
{ -1626, 10, -4 },
{ 21523, 10, -4 },
{ 11413, 10, -4 },
{ -10286, 10, -4 },
{ 29184, 10, -4 },
{ -18947, 10, -4 },
{ 27447, 10, -4 },
{ -27607, 10, -4 },
{ 35108, 10, -4 },
{ -36267, 10, -4 },
{ 33371, 10, -4 },
{ -44927, 10, -4 },
{ 1258, 10, -4 },
{ 3912, 10, -4 },
{ 29836, 10, -4 },
{ 3743, 10, -3 },
{ 33046, 10, -4 },
{ 40114, 10, -4 },
{ 37116, 10, -4 },
{ 28876, 10, -4 },
{ -13014, 10, -4 },
{ -12148, 10, -4 },
{ -3423, 10, -4 },
{ 4441, 10, -3 },
{ -15677, 10, -4 },
{ 15697, 10, -4 },
{ 17514, 10, -4 },
{ 12513, 10, -4 },
{ 5311, 10, -4 },
{ -6782, 10, -4 },
{ -10286, 10, -4 },
{ -6995, 10, -4 },
{ 3501, 10, -3 },
{ -18947, 10, -4 },
{ 21621, 10, -4 },
{ -27607, 10, -4 },
{ 40934, 10, -4 },
{ -36267, 10, -4 },
{ 39477, 10, -4 },
{ 32294, 10, -4 },
{ 27265, 10, -4 },
{ -41827, 10, -4 },
{ -50297, 10, -4 },
{ -48027, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
9,
10,
11,
12,
13
},
aid2 {
14,
20,
19,
38,
1
}
}
}
}
}
},
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 { 124, 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 8
},
{
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 4
},
{
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 5
},
{
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 '00000371F0783C000000000000000000000000000000000000003060
C1000000000000800000001A00000800000F448080000200000002008802A05200020000002020
0008080140004809041208010000500004C000099183CBEEF4EF8000000000000000C000060000
300000000000000000'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,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr
ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyc
lo[6.2.2.02,7]dodec-4-ene-3,10,11-trione"
},
{
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 "(1R,2R,6S,8S,9R,12Z)-5,6,9-trihydroxy-12-[(2E,4E)-1-hydrox
yhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-2-[(2E,4E)-1-oxohexa-2,4-dienyl]tri
cyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,8S,9R,12Z<
/I>)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.
02,7]dodec-4-ene-3,10,11-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr
ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricycl
o[6.2.2.02,7]dodec-4-ene-3,10,11-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-1,4,6,9-
tetramethyl-5,6,9-tris(oxidanyl)-12-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]tr
icyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr
ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyc
lo[6.2.2.02,7]dodec-4-ene-3,10,11-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(3
1)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-
20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26-,27+,28
+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VNCFIIWODJHVEC-YDODVXIASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "496.20971797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H32O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=CC=CC(=C1C2C3C(C(=C(C(=O)C3(C(C1=O)(C(=O)C2(C)O)C)C(=O)
C=CC=CC)C)O)(C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C=C/C=C/C(=C/1\[C@@H]2C3[C@](C(=C(C(=O)[C@]3([C@](C1=O)(
C(=O)[C@]2(C)O)C)C(=O)/C=C/C=C/C)C)O)(C)O)/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 { 149, 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 "496.20971797"
}
},
count {
heavy-atom 36,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}