PC-Compounds ::= {
{
id {
id cid 20839099
},
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
},
element {
p,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 8,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37
},
aid2 {
4,
8,
9,
10,
24,
65,
25,
66,
28,
26,
69,
30,
70,
31,
37,
78,
13,
15,
18,
19,
14,
38,
39,
16,
40,
41,
17,
20,
17,
42,
43,
21,
44,
45,
46,
47,
48,
49,
22,
50,
51,
52,
53,
23,
54,
27,
29,
25,
26,
55,
28,
56,
30,
57,
58,
59,
60,
31,
61,
32,
62,
63,
64,
67,
33,
68,
34,
71,
35,
36,
72,
73,
74,
37,
75,
76,
77
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 24,
above 2,
top 25,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 28,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 24,
bottom 30,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 25,
bottom 31,
below 61,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 15,
lbottom 50,
right 22,
rtop 54,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 27,
right 29,
rtop 62,
rbottom 32,
parity opposite,
type planar
},
planar {
left 32,
ltop 29,
lbottom 68,
right 33,
rtop 71,
rbottom 34,
parity opposite,
type planar
},
planar {
left 34,
ltop 33,
lbottom 35,
right 36,
rtop 75,
rbottom 37,
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
},
conformers {
{
x {
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 70991, 10, -4 },
{ 60991, 10, -4 },
{ 71406, 10, -4 },
{ 19445, 10, -4 },
{ 19445, 10, -4 },
{ 28105, 10, -4 },
{ 28105, 10, -4 },
{ 36765, 10, -4 },
{ 36765, 10, -4 },
{ 9445, 10, -4 },
{ 14445, 10, -4 },
{ 28105, 10, -4 },
{ 45426, 10, -4 },
{ 36765, 10, -4 },
{ 36765, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 28105, 10, -4 },
{ 48671, 10, -4 },
{ 45426, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 45426, 10, -4 },
{ 54086, 10, -4 },
{ 54086, 10, -4 },
{ 45426, 10, -4 },
{ 62746, 10, -4 },
{ 62746, 10, -4 },
{ 13339, 10, -4 },
{ 17324, 10, -4 },
{ 2412, 10, -3 },
{ 3209, 10, -3 },
{ 38886, 10, -4 },
{ 42871, 10, -4 },
{ 9445, 10, -4 },
{ 3245, 10, -4 },
{ 9445, 10, -4 },
{ 19814, 10, -4 },
{ 11345, 10, -4 },
{ 9076, 10, -4 },
{ 22736, 10, -4 },
{ 48526, 10, -4 },
{ 50795, 10, -4 },
{ 42326, 10, -4 },
{ 42135, 10, -4 },
{ 3672, 10, -3 },
{ 4538, 10, -3 },
{ 28059, 10, -4 },
{ 31205, 10, -4 },
{ 22736, 10, -4 },
{ 25005, 10, -4 },
{ 5404, 10, -3 },
{ 50795, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 40056, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 59455, 10, -4 },
{ 48526, 10, -4 },
{ 40056, 10, -4 },
{ 42326, 10, -4 },
{ 68116, 10, -4 },
{ 60626, 10, -4 },
{ 5664, 10, -3 },
{ 71406, 10, -4 }
},
y {
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 231, 10, -2 },
{ 944, 10, -3 },
{ 2676, 10, -3 },
{ 152849, 10, -4 },
{ 7285, 10, -3 },
{ 6285, 10, -3 },
{ 5785, 10, -3 },
{ 7785, 10, -3 },
{ 6285, 10, -3 },
{ 7285, 10, -3 },
{ 7285, 10, -3 },
{ 8151, 10, -3 },
{ 8785, 10, -3 },
{ 7785, 10, -3 },
{ 9285, 10, -3 },
{ 102849, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 107849, 10, -4 },
{ 181, 10, -2 },
{ 107849, 10, -4 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 117849, 10, -4 },
{ 122849, 10, -4 },
{ 132849, 10, -4 },
{ 137849, 10, -4 },
{ 137849, 10, -4 },
{ 147849, 10, -4 },
{ 63926, 10, -4 },
{ 57023, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 57023, 10, -4 },
{ 63926, 10, -4 },
{ 7905, 10, -3 },
{ 7285, 10, -3 },
{ 6665, 10, -3 },
{ 8461, 10, -3 },
{ 86879, 10, -4 },
{ 7841, 10, -3 },
{ 9095, 10, -3 },
{ 7248, 10, -3 },
{ 8095, 10, -3 },
{ 83219, 10, -4 },
{ 8975, 10, -3 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 113219, 10, -4 },
{ 110949, 10, -4 },
{ 10248, 10, -3 },
{ 212, 10, -2 },
{ 104749, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 312, 10, -2 },
{ 120949, 10, -4 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 119749, 10, -4 },
{ 143219, 10, -4 },
{ 140949, 10, -4 },
{ 13248, 10, -3 },
{ 134749, 10, -4 },
{ 153676, 10, -4 },
{ 146773, 10, -4 },
{ 159049, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
24,
25,
26,
28
},
aid2 {
2,
3,
5,
4
}
}
}
}
}
},
charge -2,
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 { 747, 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 10
},
{
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 5
},
{
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 11
},
{
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 '00000371F0783C020000000000000000000000000000000000002000
00000000000000000000001A00000820000E14A080020200000003108842285280820000002000
0008080140000809141600010000500005A000099003CAECC44F00000000000000000000000000
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,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pent
yl] phosphate"
},
{
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,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)-1-nona-2,4,6,8-tetraenol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-
yl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S
,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-
yl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-1-oxida
nylidene-hexan-2-yl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pent
yl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H30O.C6H13O9P/c1-16(8-6-9-17(2)13-15-21)11-12-
19-18(3)10-7-14-20(19,4)5;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h6,8-9,11-13,
21H,7,10,14-15H2,1-5H3;2-7,9-11H,1H2,(H2,12,13,14)/p-2/b9-6+,12-11+,16-8+,17-1
3+;/t;3-,4-,5-,6-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CSYMKPAKPUXVPI-UJDOYFGCSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "544.24373450"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H41O10P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "544.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.C(C(C(C(C(C=O)OP(=O
)([O-])[O-])O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.C([C@H]([C@H
]([C@@H]([C@@H](C=O)OP(=O)([O-])[O-])O)O)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 { 191, 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 "544.24373450"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}