Mrv2104 03172310402D          

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    3.9296    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002792

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(CC\C(O)=C\C(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27-28,30-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,16-13-/t22-,23-,24+,25-,27+/m0/s1

> <INCHI_KEY>
KVELFAOSGXWONI-ISJNLURQSA-N

> <FORMULA>
C27H30O12

> <MOLECULAR_WEIGHT>
546.525

> <EXACT_MASS>
546.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0132973059199935

> <JCHEM_AVERAGE_POLARIZABILITY>
55.56230616904092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
1.9345599980000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.883662046933951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1486088639118393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760638365

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
137.17549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$