Mrv0541 02231218332D          

 33 36  0  0  1  0            999 V2000
   12.4241   -9.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4241   -8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1385   -8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1385  -10.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8530   -9.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5675  -10.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2820   -9.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2820   -8.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9964   -8.4969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7809   -8.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2659   -8.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7809   -7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0359   -6.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4525   -6.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4630   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8430   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9964   -7.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9964   -6.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820   -7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5675   -7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5675   -8.4969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8530   -8.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8530   -8.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6766   -4.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0463   -5.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9964  -10.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5675  -10.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7095  -10.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8530  -10.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5675   -9.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820   -8.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9964   -9.3219    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
  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  7 27  1  6  0  0  0
  6 28  1  1  0  0  0
  1 29  1  6  0  0  0
  5 30  1  1  0  0  0
 22 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000506

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15?,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
DKPMWHFRUGMUKF-LPMPYYIQSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.082672964843624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9S,10S,11S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.716355646666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6233491959118

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.55829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9S,10S,11S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000506

> <GENERIC_NAME>
Alpha-Muricholic acid

> <SYNONYMS>
3a,6b,7a-Trihydroxy-5b-cholan-24-oate; 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid; 3a,6b,7a-trihydroxy-5b-Cholanate; 3a,6b,7a-trihydroxy-5b-Cholanic acid; 5b-Cholanic acid-3a,6b,7a-triol; a-Muricholate; a-Muricholic acid; alpha-Muricholate; alpha-Muricholic acid

$$$$