HMDB04030.mol
  Mrv0541 02231219512D          

 28 31  0  0  0  0            999 V2000
   -2.5330   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8185   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896   -0.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0394   -0.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0394    0.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3249    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.5248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8240   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.7797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5717    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.6552    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  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
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  5 22  1  1  0  0  0
 14 23  1  6  0  0  0
 11 24  1  6  0  0  0
 10 25  1  6  0  0  0
  2 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023283

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
LCZBQMKVFQNSJR-CZUPSRJTSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58506522323546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17R)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.0924144806666662

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.898303639452848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69243261354676

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846863247473988

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.69779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-deoxycortisol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023283

> <GENERIC_NAME>
21-Deoxycortisol

$$$$