Peonidin 3-O-(6''-p-coumaroyl-glucoside)
  Mrv1652309241722132D          

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M  CHG  1  21   1
M  END
> <DATABASE_ID>
FDB000035

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31?/m1/s1

> <INCHI_KEY>
MFHMTMFSFNMTFQ-RJBRRTDCSA-O

> <FORMULA>
C31H29O13

> <MOLECULAR_WEIGHT>
609.5542

> <EXACT_MASS>
609.160816014

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.08042152559753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.832399999999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.533269399262139

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395094237888901

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999998

> <JCHEM_REFRACTIVITY>
162.28840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000035

> <GENERIC_NAME>
Peonidin 3-(6''-p-coumaroyl-glucoside)

$$$$