Mrv0541 02241216122D          

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    1.9840    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4391    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4134    2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014675

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+

> <INCHI_KEY>
FODTZLFLDFKIQH-GHRIWEEISA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.8861

> <EXACT_MASS>
602.433510344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.97462593688894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
10.12031651

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
180.045

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014675

> <GENERIC_NAME>
Oryzanol A

$$$$