Delphinidin 3-O-feruloyl-glucoside
  Mrv1652309231718152D          

 51 55  0  0  1  0            999 V2000
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    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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 46 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  6  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
FDB000075

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1

> <INCHI_KEY>
RHRFAOKZIDUVQO-VEZAKBLNSA-O

> <FORMULA>
C31H29O15

> <MOLECULAR_WEIGHT>
641.553

> <EXACT_MASS>
641.150645258

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
62.03194373070434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.2636000000000003

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.292514100297299

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3664729144323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679

> <JCHEM_POLAR_SURFACE_AREA>
249.19999999999996

> <JCHEM_REFRACTIVITY>
166.25019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000075

> <GENERIC_NAME>
Delphinidin 3-feruloylglucoside

$$$$