Mrv0541 02241217222D          

 30 33  0  0  0  0            999 V2000
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    0.6421   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2615    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7408    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB012065

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+

> <INCHI_KEY>
JZVFJDZBLUFKCA-CMDGGOBGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99003316180481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chondrillasterol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012065

> <GENERIC_NAME>
alpha-Spinasterol

$$$$