Mrv1652304062013102D          

 31 32  0  0  0  0            999 V2000
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   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0096168

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1

> <INCHI_KEY>
GDEQVTXLETYPCM-GELMFUDPSA-N

> <FORMULA>
C18H24O13

> <MOLECULAR_WEIGHT>
448.3754

> <EXACT_MASS>
448.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71493531490084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.2373825130000005

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.081719310971177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.154939705731016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686557309027389

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
96.93239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096168

> <GENERIC_NAME>
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide

$$$$