Mrv1652305221920272D          

 58 61  0  0  0  0            999 V2000
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   -9.0750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014725

> <DATABASE_NAME>
foodb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CC(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
SZCBXWMUOPQSOX-DKLMTRRASA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97860803453966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
192.3270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
violaxanthin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014725

> <GENERIC_NAME>
Violaxanthin

$$$$