Mrv1652306191804272D          

 28 31  0  0  0  0            999 V2000
10000.004110000.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.144510001.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1445 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8632 9998.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1483 9998.5377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7344 9999.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5600 9999.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4291 9998.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.430310000.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7162 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2912 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5767 9999.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5767 9998.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2912 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.430810001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.716310000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7163 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4308 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1453 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.145310000.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0029 9999.3661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0029 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7174 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4319 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9299 9999.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.414810000.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.930010000.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.185010001.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 13  4  1  1  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 21  1  1  1  0  0  0
 20  2  1  1  0  0  0
 19  3  1  6  0  0  0
 17 21  1  0  0  0  0
 24 18  1  0  0  0  0
 18  9  1  1  0  0  0
 17 10  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 19 25  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022381

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=O)[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/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8474725985752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.416690823333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.957705855662745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4756492107864165

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022381

> <GENERIC_NAME>
DHEA sulfate

$$$$