Mrv1652303211707122D          

 37 40  0  0  1  0            999 V2000
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    0.3340   -4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3114   -3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9412   -4.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7211   -4.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6592   -3.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062386

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C(O)=O)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1

> <INCHI_KEY>
RODBXVVNKJCWQR-GSQAGGHASA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.190892298237955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.447883179333331

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.95987356799279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599002345072687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9369127811123397

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
126.43579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062386

> <GENERIC_NAME>
4α-carboxy-5α-cholesta-8-en-3β-ol

> <SYNONYMS>
4a-Carboxy-5a-cholest-8-en-3b-ol; 4alpha-Carboxy-5alpha-cholest-8-en-3beta-ol; 4α-carboxy-5α-cholest-8-en-3β-ol

$$$$