Mrv0541 05061308482D
27 26 0 0 0 0 999 V2000
5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
21 2 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
23 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
25 22 2 0 0 0 0
26 23 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014763
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h17-18,23,26H,3-16,19-20H2,1-2H3/b18-17+
> <INCHI_KEY>
NLXNQLZUOMHEHB-ISLYRVAYSA-N
> <FORMULA>
C23H42O4
> <MOLECULAR_WEIGHT>
382.5772
> <EXACT_MASS>
382.308309832
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
48.59569173496152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5E)-2-hydroxy-4-oxohenicos-5-en-1-yl acetate
> <ALOGPS_LOGP>
7.15
> <JCHEM_LOGP>
6.703724278666666
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.96756539681018
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.246538580187025
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1247225451344747
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
112.44559999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2-hydroxy-4-oxohenicos-5-en-1-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014763
> <GENERIC_NAME>
Persenone B
$$$$