Mrv0541 06031309472D          

 31 34  0  0  1  0            999 V2000
   11.9130   -8.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9401   -4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130   -6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177   -4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5841   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3260   -6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -6.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8442   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985   -8.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275   -8.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275   -5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985   -6.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1320   -4.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9130   -7.7045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8719   -5.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0565   -6.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275   -6.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840   -7.7045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3420   -7.7045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4840   -6.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3420   -5.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2962   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   -6.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130   -6.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0565   -5.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7696   -8.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0565   -8.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -6.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   -4.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5563   -1.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4881   -2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  6  0  0  0
 24  3  1  1  0  0  0
 25  4  1  1  0  0  0
  5 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  6  0  0  0
 19 23  1  0  0  0  0
 19 27  1  6  0  0  0
 20 28  1  1  0  0  0
 21 29  1  6  0  0  0
 21 25  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 14  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021943

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1C[C@H](O)[C@]3(C)C(CCC3C1[C@H](O)C2)[C@@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14?,15?,16?,17-,18+,19-,20-,22?,23-,24+/m0/s1

> <INCHI_KEY>
IMMADCCLTPCOKH-DLPNMVJGSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.5708

> <EXACT_MASS>
424.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.14746477766627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(2S,4S,5S,7R,9R,15R,16S)-4,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.4075908496666663

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.894531384101334

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011784157612

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18791338009048497

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
112.15079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2b-hydroxycholate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021943

> <GENERIC_NAME>
2beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholanoic acid

$$$$