Mrv0541 05061306162D
23 22 0 0 0 0 999 V2000
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
15 14 2 0 0 0 0
16 8 1 0 0 0 0
17 1 1 0 0 0 0
17 9 2 0 0 0 0
17 11 1 0 0 0 0
18 2 1 0 0 0 0
18 10 2 0 0 0 0
18 13 1 0 0 0 0
19 3 1 0 0 0 0
19 12 2 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 2 0 0 0 0
22 20 2 0 0 0 0
23 4 1 0 0 0 0
23 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008669
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-17(9-5-6-10-18(2)13-8-16-21)11-7-12-19(3)14-15-20(22)23-4/h5-16H,1-4H3/b6-5+,11-7+,13-8+,15-14+,17-9+,18-10+,19-12-
> <INCHI_KEY>
NXZZZYUALZNGOO-OKMAZBOSSA-N
> <FORMULA>
C20H24O3
> <MOLECULAR_WEIGHT>
312.4028
> <EXACT_MASS>
312.172544634
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
37.49241848418512
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
4.073074660666666
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.30181485109397
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
103.2083
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008669
> <GENERIC_NAME>
Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate
$$$$