Mrv0541 05061308142D
26 25 0 0 0 0 999 V2000
2.4750 -5.7158 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
4.9500 -4.2868 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
6.1875 -2.1434 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
0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -4.2868 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
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.8579 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
0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -3.5724 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 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -3.5724 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
4.9500 -2.8579 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
4.5375 -2.1434 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
5.7750 -2.8579 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
17 1 1 0 0 0 0
17 11 2 0 0 0 0
17 13 1 0 0 0 0
18 2 1 0 0 0 0
18 12 2 0 0 0 0
18 14 1 0 0 0 0
19 3 1 0 0 0 0
19 15 2 0 0 0 0
20 4 1 0 0 0 0
20 16 2 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 22 2 0 0 0 0
25 5 1 0 0 0 0
25 21 1 0 0 0 0
26 6 1 0 0 0 0
26 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013728
> <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(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11-,18-12+,19-15+,20-16-
> <INCHI_KEY>
OXNHRKGZZFWUQZ-KYBHHSLLSA-N
> <FORMULA>
C22H28O4
> <MOLECULAR_WEIGHT>
356.4553
> <EXACT_MASS>
356.198759384
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
42.589235276130246
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
> <ALOGPS_LOGP>
5.49
> <JCHEM_LOGP>
5.158658009333333
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.549657400058861
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
113.335
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013728
> <GENERIC_NAME>
gamma-Crocetin
$$$$