2-trans,4-trans-Octadienoyl-CoA.mol
  Mrv0541 02231219252D          

 33 36  0  0  0  0            999 V2000
   -2.3522   -3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -3.0767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5057   -2.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -1.8392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -0.7593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    0.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7405    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.8392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -3.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  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
 17 19  1  0  0  0  0
 13 20  1  1  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
  1 28  2  0  0  0  0
 23 29  1  6  0  0  0
  7 30  1  6  0  0  0
 25 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022899

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
VJGNBLOGSXHTLR-JFXJTJEYSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91866258272553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.184216939333334

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1535227164545213

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.93969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022899

> <GENERIC_NAME>
7a,12a-Dihydroxy-cholestene-3-one

$$$$