Pristanic acid.mol
  Mrv1652305271900262D          

 30 33  0  0  0  0            999 V2000
   -0.9182   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.6605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9397   -0.2480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7243   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9792    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397    0.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9397    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.2480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2038   -0.6605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.4855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -1.0730    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
  3 26  1  0  0  0  0
 20 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022235

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
DIJBBUIOWGGQOP-OZIWPBGVSA-N

> <FORMULA>
C21H32O5S

> <MOLECULAR_WEIGHT>
396.541

> <EXACT_MASS>
396.197044824

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83574447962474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
3.636344220666668

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.403038799839706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.363275371356547

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357160965943553

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
103.74849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022235

> <GENERIC_NAME>
Pregnenolone sulfate

$$$$