Mrv1652305271900242D          

 32 35  0  0  1  0            999 V2000
   12.3055   -9.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374   -9.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -8.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004  -10.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6657   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   -8.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440   -7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3334   -6.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992   -8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778   -9.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5181   -6.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188   -9.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3279   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642   -7.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633  -10.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1900  -10.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8504   -7.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4996  -10.1070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0729  -10.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5521   -7.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7087   -8.9908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2819   -8.9112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9263  -10.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0011   -6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9723   -9.3629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5455   -9.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7546   -8.1671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3366  -10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6167  -10.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993   -5.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  5  1  6  0  0  0
 27  6  1  1  0  0  0
 28  7  1  1  0  0  0
  8 18  1  0  0  0  0
  8 11  1  0  0  0  0
 21  9  1  0  0  0  0
  9 10  1  0  0  0  0
 22 10  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 23 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 19 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  6  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 24  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 19  4  1  1  0  0  0
 26  3  1  1  0  0  0
 22  2  1  6  0  0  0
 23  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022059

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1

> <INCHI_KEY>
DXOCDBGWDZAYRQ-QPVZPPSOSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.93776957982735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.098819777333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.361716911793224

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556917014493273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283852427336238

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.34859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022059

> <GENERIC_NAME>
Nutriacholic acid

$$$$