Mrv0541 02241215532D          

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   -0.3575   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB013505

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCC2(C)CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3

> <INCHI_KEY>
GGGUGZHBAOMSFJ-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38613536581463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
7.403140834333334

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943324166892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351219000940143

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9073

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taraxerol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013505

> <GENERIC_NAME>
Taraxerol

$$$$