Mrv0541 06291319582D          

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M  END
> <DATABASE_ID>
CHEM030502

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+

> <INCHI_KEY>
FTNZYJHYERPLRL-XKZZBTAKSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.6047

> <EXACT_MASS>
412.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.27186937510937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
4.791805666666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.88677110555498

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9714016308443898

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
132.55620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(9Z)-Valenciaxanthin

$$$$