Mrv0541 02231219352D          

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M  END
> <DATABASE_ID>
FDB023058

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+

> <INCHI_KEY>
SJWWTRQNNRNTPU-BWRPRJLXSA-N

> <FORMULA>
C42H58O6

> <MOLECULAR_WEIGHT>
658.9063

> <EXACT_MASS>
658.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
78.28700382506283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
6.827701596666665

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.128038099548267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.033714319556875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
96.35999999999999

> <JCHEM_REFRACTIVITY>
202.75919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023058

> <GENERIC_NAME>
Fucoxanthin

$$$$