Mrv0541 02241211152D          

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    1.0900   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4888   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3775    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3362   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6302    3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB013731

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OC(CO)C(O)C(O)C2O)C1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39)

> <INCHI_KEY>
LESZSAQXPRFCAF-UHFFFAOYSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.8409

> <EXACT_MASS>
618.413168832

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6327867371885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.977788241999999

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21054885592262

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616788698734002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
169.52310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-1H-naphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013731

> <GENERIC_NAME>
Lansioside B

$$$$