Mrv0541 05091313552D          

 26 28  0  0  0  0            999 V2000
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15 10  1  0  0  0  0
 16  2  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  6  0  0  0
 21  9  1  6  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  6  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 19 25  1  1  0  0  0
 22 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060114

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1

> <INCHI_KEY>
AOVGFTJYESGAEA-ZSCXDZJGSA-N

> <FORMULA>
C23H34O3

> <MOLECULAR_WEIGHT>
358.5143

> <EXACT_MASS>
358.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2910586878411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]butanal

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.7222725730000006

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.202338005528674

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.378725543420334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.08479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]butanal

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060114

> <GENERIC_NAME>
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3

$$$$