Mrv1652304062013102D          

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   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0096170

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2

> <INCHI_KEY>
KRZPFELARLSRKT-UHFFFAOYSA-N

> <FORMULA>
C18H26O12

> <MOLECULAR_WEIGHT>
434.3918

> <EXACT_MASS>
434.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63277113618722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.618315670999999

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.273034813441559

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43346645767458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389114687620717

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
96.11399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096170

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

$$$$