Mrv0541 02231219392D          

 36 40  0  0  1  0            999 V2000
   26.8383  -14.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080  -15.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5548  -14.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0674  -13.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4145  -11.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9018  -13.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7727  -11.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520  -17.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -14.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6280  -15.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -15.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6216  -16.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6456  -13.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.1965  -14.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0038  -14.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2601  -13.5127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5820  -14.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8014  -15.8836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3724  -15.8836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0869  -16.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7091  -12.8986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0869  -14.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0635  -15.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3724  -15.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5820  -16.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8570  -15.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1001  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0750  -16.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3593  -17.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9654  -12.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0680  -17.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6150  -17.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8433  -17.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2094  -16.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9440  -15.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5709  -16.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  1  0  0  0
 14  2  1  1  0  0  0
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  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
 11  9  1  1  0  0  0
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 19 35  1  6  0  0  0
 20 27  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023122

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
NIKZPECGCSUSBV-HMAFJQTKSA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.5485

> <EXACT_MASS>
464.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28932022433058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9148621899999991

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590377074694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627460376614403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639537

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.71049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone glucuronide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023122

> <GENERIC_NAME>
Testosterone glucuronide

$$$$