Vitamin D3.mol
  Mrv1652305271900322D          

 30 32  0  0  0  0            999 V2000
   -2.7522   -3.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4666   -4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1759   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    0.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4308    1.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2456    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.7354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5225    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -0.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 18 20  1  0  0  0  0
 14 21  1  6  0  0  0
 13 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 29  1  6  0  0  0
 10 30  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021586

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](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-/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.63029019999946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-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>
123.22449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin D3

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021586

> <GENERIC_NAME>
Vitamin D

$$$$