Mrv1652305221920462D          

 32 34  0  0  0  0            999 V2000
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -2.9795    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
    1.1809   -1.3268    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
    1.4358   -0.5422    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
    1.2089    5.6479    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
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    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
    1.7329   -1.9399    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
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    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
    1.9233    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  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 19  1  2  0  0  0  0
 19  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  2  0  0  0  0
 22 11  2  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021794

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(\C(\[H])=C1/CC(O)CCC1=C)=C1/CCCC2(C)C(CCC12)C(C)CCCC(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10-,22-11+

> <INCHI_KEY>
QOWCBCXATJITSI-PANSPLHPSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.237310372367034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4Z)-4-{2-[(1E)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.607436103000002

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.485651631254559

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038375924925706

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.60429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4Z)-4-{2-[(1E)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021794

> <GENERIC_NAME>
25,26-Dihydroxyvitamin D3

$$$$