Mrv0541 02241215272D          

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    1.6120    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4860    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8678   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2496    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2302   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9469   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1476   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002660

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

> <INCHI_KEY>
COVMVPHACFXMAX-YVLHZVERSA-N

> <FORMULA>
C33H36O8

> <MOLECULAR_WEIGHT>
560.6341

> <EXACT_MASS>
560.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
59.77894842006869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
6.046089143666666

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.777262558272119

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7568983383491994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9992738678995083

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
155.43600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002660

> <GENERIC_NAME>
Isomorellic acid

$$$$