Mrv0541 02231218302D          

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   11.6184   -7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000400

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])[C@H](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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

> <INCHI_KEY>
MIHNUBCEFJLAGN-DMMBONCOSA-N

> <FORMULA>
C24H38O5

> <MOLECULAR_WEIGHT>
406.5555

> <EXACT_MASS>
406.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4394192970417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.046022162333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339807159416

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.385323492622886

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5149500746765611

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
109.96699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-ketochenodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000400

> <GENERIC_NAME>
3,7-Dihydroxy-12-oxocholanoic acid

> <SYNONYMS>
(3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oate; (3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oic acid; 12-Keto-3a,7a-dihydroxy-5b-cholanate; 12-Keto-3a,7a-dihydroxy-5b-cholanic acid; 12-keto-Chenodeoxycholate; 12-keto-Chenodeoxycholic acid; 12-Ketochenodeoxycholate; 12-Ketochenodeoxycholic acid; 12-Oxo-3a,7a-dihydroxy-5b-cholan-24-oate; 12-Oxo-3a,7a-dihydroxy-5b-cholan-24-oic acid; 12-Oxochenodeoxycholate; 12-Oxochenodeoxycholic acid; 3,7-Dihydroxy-12-oxocholanoate; 3,7-dihydroxy-12-oxocholanoic acid; 3a,7a-Dihydroxy-12-keto-5b-cholanate; 3a,7a-Dihydroxy-12-keto-5b-cholanic acid; 3a,7a-Dihydroxy-12-ketocholanate; 3a,7a-Dihydroxy-12-ketocholanic acid; 3a,7a-Dihydroxy-12-ketocholate; 3a,7a-Dihydroxy-12-ketocholic acid; 3a,7a-Dihydroxy-12-oxo-5b-cholan-24-oate; 3a,7a-Dihydroxy-12-oxo-5b-cholan-24-oic acid; 3a,7a-Dihydroxy-12-oxo-5b-cholanate; 3a,7a-Dihydroxy-12-oxo-5b-cholanic acid; 3a,7a-Dihydroxy-12-oxo-5b-cholanoate; 3a,7a-Dihydroxy-12-oxo-5b-cholanoic acid; 3a,7a-Dihydroxy-12-oxocholate; 3a,7a-Dihydroxy-12-oxocholic acid; 5b-Cholanic acid-3a,7a-diol-12-one

$$$$