Mrv1652305221920222D          

 30 32  0  0  0  0            999 V2000
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    5.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    7.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    6.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    8.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178    6.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    5.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    9.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    7.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    5.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 20  3  2  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012732

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+

> <INCHI_KEY>
QYSXJUFSXHHAJI-FWSOMWAYSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65171313719671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-{2-[(4E)-7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.125460754666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
123.22449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholecalciferol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012732

> <GENERIC_NAME>
Vitamin D3

$$$$