Cholesterol sulfate.mol
  Mrv1652305271900052D          

 35 38  0  0  0  0            999 V2000
   -1.6377   -2.8657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9346   -1.6282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7192   -1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9742    0.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3908    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9346    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -3.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.8657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -2.4532    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  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
 12 11  1  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  1  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  1 28  1  1  0  0  0
 25 33  1  6  0  0  0
  8 34  1  1  0  0  0
  9 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022164

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
BHYOQNUELFTYRT-DPAQBDIFSA-N

> <FORMULA>
C27H46O4S

> <MOLECULAR_WEIGHT>
466.717

> <EXACT_MASS>
466.31168065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.551687377795716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
7.1678747986666655

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632758118093493

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
130.60829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022164

> <GENERIC_NAME>
Cholesterol sulfate

$$$$