Mrv0541 05061306162D
29 28 0 0 0 0 999 V2000
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -7.8592 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
2.0625 -10.7171 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
2.0625 -3.5724 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 -6.4302 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
2.4750 -4.2868 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 -5.7158 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 -7.1447 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 -8.5737 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
2.0625 -9.2881 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
2.0625 -5.0013 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 -7.8592 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
2.4750 -10.0026 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 -10.0026 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
8 7 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 10 2 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 1 1 0 0 0 0
21 11 2 0 0 0 0
21 13 1 0 0 0 0
22 2 1 0 0 0 0
22 12 2 0 0 0 0
22 14 1 0 0 0 0
23 3 1 0 0 0 0
23 15 2 0 0 0 0
23 17 1 0 0 0 0
24 4 1 0 0 0 0
24 16 2 0 0 0 0
24 18 1 0 0 0 0
25 5 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 25 2 0 0 0 0
28 26 2 0 0 0 0
29 6 1 0 0 0 0
29 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008670
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)\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
> <INCHI_IDENTIFIER>
InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-
> <INCHI_KEY>
QJUIMMSGBIDDCA-XXTRIWPXSA-N
> <FORMULA>
C26H32O3
> <MOLECULAR_WEIGHT>
392.5305
> <EXACT_MASS>
392.23514489
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
49.00939726526631
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
> <ALOGPS_LOGP>
6.29
> <JCHEM_LOGP>
5.859109053999999
> <ALOGPS_LOGS>
-5.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.712088587084164
> <JCHEM_PKA_STRONGEST_BASIC>
-4.663255202560449
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
132.604
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008670
> <GENERIC_NAME>
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
$$$$