Mrv0541 02231218302D          

 33 36  0  0  1  0            999 V2000
    9.6040   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0330   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0330   -6.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619   -7.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4619   -4.5919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7475   -5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -6.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459   -5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756   -4.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297   -4.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1340   -3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1923   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4051   -2.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7777   -3.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -7.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098   -5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -7.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -7.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3906   -5.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6887   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   -6.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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  5 24  1  1  0  0  0
  4 25  1  1  0  0  0
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  2 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28  8  1  0  0  0  0
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 28 29  1  1  0  0  0
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 17 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000391

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RHCPKKNRWFXMAT-RRWYKFPJSA-N

> <FORMULA>
C24H38O5

> <MOLECULAR_WEIGHT>
406.5555

> <EXACT_MASS>
406.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21580885416091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.8680087103333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.361716908839632

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.437955163437767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3259310991429306

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
109.86409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ketodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000391

> <GENERIC_NAME>
7-Ketodeoxycholic acid

> <SYNONYMS>
(3a,5b,12a)-3,12-dihydroxy-7-oxo-Cholan-24-oate; (3a,5b,12a)-3,12-dihydroxy-7-oxo-Cholan-24-oic acid; 3 alpha,12 alpha-diol-7-one-5 beta-cholanoate; 3 alpha,12 alpha-diol-7-one-5 beta-cholanoic acid; 3 alpha,7 alpha-dihydroxy-7-keto-5 beta-cholanoate; 3 alpha,7 alpha-dihydroxy-7-keto-5 beta-cholanoic acid; 3a,12a-dihydroxy-7-oxo-5b-cholan-24-oate; 3a,12a-dihydroxy-7-oxo-5b-cholan-24-oic acid; 7-ketodeoxycholate; 7-ketodeoxycholic acid; 7-oxodeoxycholate; 7-oxodeoxycholic acid

$$$$