Mrv0541 02241208202D          

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   -0.2878    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8556    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB001304

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+

> <INCHI_KEY>
LPZCCMIISIBREI-GZIVZEMBSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.99816389606873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,15-trimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.803870137000004

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.08769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5E)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001304

> <GENERIC_NAME>
alpha1-Sitosterol

$$$$