Mrv0541 02241200512D          

 33 37  0  0  1  0            999 V2000
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   22.3304   -4.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7941   -6.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3620   -7.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362   -6.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6618   -3.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0908   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2434   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8144   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -4.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5289   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5054   -4.6717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3747   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  2  1  6  0  0  0
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 28  3  1  1  0  0  0
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 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB027487

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <INCHI_KEY>
UZKIAJMSMKLBQE-WTSDUJKYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.46737052815567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7228041660000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200135195381776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300324502774476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027487

> <GENERIC_NAME>
Estriol-3-glucuronide

$$$$