PC-Compounds ::= {
{
id {
id cid 15922818
},
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
},
element {
o,
o,
o,
o,
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,
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
},
charge {
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43
},
aid2 {
17,
19,
19,
21,
15,
52,
16,
53,
18,
54,
20,
25,
22,
26,
25,
28,
62,
34,
63,
35,
64,
36,
65,
37,
66,
44,
71,
16,
17,
45,
18,
46,
20,
47,
19,
48,
49,
50,
51,
22,
23,
27,
24,
55,
26,
28,
32,
29,
30,
31,
33,
34,
56,
36,
57,
35,
58,
38,
59,
34,
60,
37,
37,
39,
61,
40,
41,
42,
67,
43,
68,
44,
69,
44,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 20,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 16,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 2,
bottom 18,
below 49,
parity clockwise,
type tetrahedral
},
planar {
left 32,
ltop 25,
lbottom 59,
right 38,
rtop 61,
rbottom 39,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 85991, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 10293, 10, -3 },
{ 120511, 10, -4 },
{ 172594, 10, -4 },
{ 155273, 10, -4 },
{ 172594, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 129292, 10, -4 },
{ 146613, 10, -4 },
{ 111532, 10, -4 },
{ 129453, 10, -4 },
{ 146613, 10, -4 },
{ 155273, 10, -4 },
{ 68671, 10, -4 },
{ 111452, 10, -4 },
{ 120473, 10, -4 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 163933, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 94651, 10, -4 },
{ 106603, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 },
{ 134858, 10, -4 },
{ 141244, 10, -4 },
{ 155273, 10, -4 },
{ 68671, 10, -4 },
{ 106071, 10, -4 },
{ 6001, 10, -3 },
{ 97525, 10, -4 },
{ 115154, 10, -4 },
{ 172594, 10, -4 },
{ 160643, 10, -4 },
{ 177963, 10, -4 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ -32857, 10, -4 },
{ -42857, 10, -4 },
{ -32857, 10, -4 },
{ -17857, 10, -4 },
{ 12143, 10, -4 },
{ -2857, 10, -4 },
{ 12112, 10, -4 },
{ 42836, 10, -4 },
{ 2143, 10, -4 },
{ -27857, 10, -4 },
{ -17857, 10, -4 },
{ -32857, 10, -4 },
{ -27857, 10, -4 },
{ -32857, 10, -4 },
{ -17857, 10, -4 },
{ -27857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -2857, 10, -4 },
{ 2143, 10, -4 },
{ 2143, 10, -4 },
{ 12143, 10, -4 },
{ -12857, 10, -4 },
{ 17143, 10, -4 },
{ -2857, 10, -4 },
{ 17212, 10, -4 },
{ 27558, 10, -4 },
{ -12857, 10, -4 },
{ 2143, 10, -4 },
{ -17857, 10, -4 },
{ 27628, 10, -4 },
{ 32836, 10, -4 },
{ -2857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ -17857, 10, -4 },
{ -27857, 10, -4 },
{ -12857, 10, -4 },
{ -32857, 10, -4 },
{ -17857, 10, -4 },
{ -27857, 10, -4 },
{ -24757, 10, -4 },
{ -35957, 10, -4 },
{ -11657, 10, -4 },
{ -34057, 10, -4 },
{ -11657, 10, -4 },
{ -8107, 10, -4 },
{ -8107, 10, -4 },
{ -39057, 10, -4 },
{ -45957, 10, -4 },
{ -39057, 10, -4 },
{ -957, 10, -4 },
{ 30596, 10, -4 },
{ -15957, 10, -4 },
{ 8343, 10, -4 },
{ -24057, 10, -4 },
{ 30707, 10, -4 },
{ -6657, 10, -4 },
{ 1515, 10, -3 },
{ 45957, 10, -4 },
{ 8343, 10, -4 },
{ -30957, 10, -4 },
{ -14757, 10, -4 },
{ -30957, 10, -4 },
{ -6657, 10, -4 },
{ -39057, 10, -4 },
{ -14757, 10, -4 },
{ -29757, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
15,
16,
17,
18,
19,
21,
21,
23,
24,
24,
26,
27,
27,
28,
29,
30,
31,
33,
35,
36,
39,
39,
40,
41,
42,
43
},
aid2 {
22,
26,
3,
4,
20,
5,
2,
22,
23,
24,
26,
28,
29,
30,
31,
33,
34,
36,
35,
34,
37,
37,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
charge 1,
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 { 961, 10, 0 }
},
{
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 13
},
{
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 9
},
{
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 8
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
C102000000000091F400001A00000800000C14B09803300EC00006408802A0D208020208002420
000888014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000
108000000000000000'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 "[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphen
yl)chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl
(E)-3-(4-hydroxyphenyl)prop-2-enoate"
},
{
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 "(E)-3-(4-hydroxyphenyl)-2-propenoic acid
[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyryliu
m-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester"
},
{
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 "[(2R,3S,4S,5R,6S)-6-[5,
7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyox
an-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate"
},
{
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 "[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphen
yl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl
(E)-3-(4-hydroxyphenyl)prop-2-enoate"
},
{
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 "[(2R,3S,4S,5R,6S)-6-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxida
nyl)phenyl]chromenylium-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl
(E)-3-(4-hydroxyphenyl)prop-2-enoate"
},
{
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 "(E)-3-(4-hydroxyphenyl)acrylic acid
[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyryliu
m-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23
-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-1
9(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)
/p+1/t23-,26-,27+,28-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DHTPVCYNNWQRMN-LHRGPQAGSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.14008053"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H27O14+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=
C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O
2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O"
},
{
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 { 228, 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 "611.14008053"
}
},
count {
heavy-atom 44,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}