Mrv0541 02231220532D          

 30 33  0  0  1  0            999 V2000
   13.1470   -9.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963   -6.8673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5963   -7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3770   -6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1674   -7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8819   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3770   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8819   -8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8585   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4166   -8.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1674   -6.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333   -5.8318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5963   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6519   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8951   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4230   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4405   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   -9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0823   -5.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8631   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6969   -4.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7604   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0551   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5677   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2095   -3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8624   -5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 22  1  6  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024118

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C(C)C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25?,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
XPRWWANUPMYKMF-UUHDPGOWSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97925643445713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
7.033317829333334

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.46609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-dehydroavenasterol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB024118

> <GENERIC_NAME>
5-Dehydroavenasterol

$$$$