Mrv0541 02241212522D          

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    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5046    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4840    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB004640

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(O)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1

> <INCHI_KEY>
NMPHKTPIRWHDQK-GTYKUPBPSA-N

> <FORMULA>
C39H54O4

> <MOLECULAR_WEIGHT>
586.8437

> <EXACT_MASS>
586.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.09069961694532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
7.362461524

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.930867491389574

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.554425014013349

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
192.68450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004640

> <GENERIC_NAME>
5-Hydroxycapsanthin

$$$$