Mrv0541 02241200502D          

 32 36  0  0  1  0            999 V2000
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   19.7794   -4.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8177   -7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4323   -6.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2295   -9.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9449   -5.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2920   -3.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6502   -3.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -6.9730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6788   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644   -8.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595   -6.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2499   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644   -6.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9410   -7.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2499   -6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9776   -9.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -8.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -9.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924   -9.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5230   -5.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7344   -7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207   -9.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740   -6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9525   -8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8814   -6.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9456   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5867   -4.8130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1376   -5.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8429   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 23  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
 26  3  1  1  0  0  0
 28  4  1  6  0  0  0
  5 29  1  0  0  0  0
 31  6  1  1  0  0  0
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 15 16  1  0  0  0  0
 18 21  1  0  0  0  0
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 23 26  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB027469

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1

> <INCHI_KEY>
MTKNDAQYHASLID-RNFKDHMMSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31687860779853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.2949402206666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321634060221271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.62746028988149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639547

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
112.1854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027469

> <GENERIC_NAME>
17-beta-Estradiol glucuronide

$$$$