441688
  Mrv0541 02271201582D          

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    2.0930    3.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2465   -1.1364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2369   -1.9614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5368   -0.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2365   -0.6706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4 29  1  0  0  0  0
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 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB030758

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

> <INCHI_KEY>
RDFLLVCQYHQOBU-ZOTFFYTFSA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.5254

> <EXACT_MASS>
611.161209944

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.11448045872883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.2763

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915186352882115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.40189999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030758

> <GENERIC_NAME>
cyanidin-3,5-diglucoside

$$$$