Mrv0541 02241223362D          

 45 50  0  0  0  0            999 V2000
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    0.4970   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4876   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0302542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)

> <INCHI_KEY>
MXZVBPOYCKIXHN-UHFFFAOYSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.6681

> <EXACT_MASS>
634.26254143

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.56916935451009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.447012384999997

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21004926997149

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037665576137446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083688337913

> <JCHEM_POLAR_SURFACE_AREA>
205.71999999999997

> <JCHEM_REFRACTIVITY>
152.0919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-6,10,11,11a-tetrahydro-5aH-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0302542

> <GENERIC_NAME>
Obacunone 17-O-beta-D-glucoside

$$$$