Mrv1718005241818332D          

 36 39  0  0  0  0            999 V2000
   -3.6145   -1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -1.5831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -0.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1587   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6863   -0.3288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4711   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6863    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.3288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0133    0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0435    1.9955    0.0000 C   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
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
 16 15  1  0  0  0  0
 19 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  1  0  0  0
 27 16  1  0  0  0  0
 17 16  1  0  0  0  0
 16 22  1  6  0  0  0
 13 24  1  0  0  0  0
 12 24  1  0  0  0  0
 27 24  1  0  0  0  0
 29 27  1  0  0  0  0
 10 12  1  0  0  0  0
 12 21  1  1  0  0  0
  6 12  1  0  0  0  0
 18 19  1  0  0  0  0
 35 19  1  0  0  0  0
 19 23  1  6  0  0  0
 13 14  1  0  0  0  0
 18 17  1  0  0  0  0
 11 29  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  1  1  1  0  0  0
 24 25  1  6  0  0  0
 35 26  1  6  0  0  0
 27 28  1  1  0  0  0
 34 30  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 36 32  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01990

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C

> <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>
[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-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>
cholesterol sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01990

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00810; DBSALT002202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholesterol sulfate

> <SYNONYMS>
Cholest-5-en-3beta-ol sulfate; Cholesterol 3-sulfate; Cholesterol 3-sulphate; Cholesterol hydrogen sulfate; Cholesterol hydrogen sulphate; Cholesterol sulphate; Cholesterol-Sulfate; Cholesteryl sulphate

$$$$