Mrv0541 02241200512D          

 38 42  0  0  1  0            999 V2000
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   18.2452   -6.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6035   -5.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7579   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3724   -8.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   -6.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7690   -5.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055   -4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -5.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4938   -5.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7793   -5.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2083   -4.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7793   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0286   -5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4938   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9890   -5.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5071   -6.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4704   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220   -6.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640   -5.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2502   -6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9617   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425   -4.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -4.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7590   -6.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32  1  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB027505

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1

> <INCHI_KEY>
ADQUXZRKOKKULD-CZOXBATISA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.390476883129914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.0254854386666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227584599748857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4620742638702424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864995196075263

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
112.85159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027505

> <GENERIC_NAME>
15-Hydroxynorandrostene-3,17-dione glucuronide

$$$$