Mrv0541 05061312232D
27 26 0 0 0 0 999 V2000
-7.8668 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -4.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0228 -1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3991 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5550 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9314 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0873 -4.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6841 -4.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 -2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 -2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -4.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -5.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 -3.7467 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 2 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 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 1 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>
FDB020985
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/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/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
> <INCHI_KEY>
IBDVBNUJEGRVQN-NQLNTKRDSA-N
> <FORMULA>
C23H40O4
> <MOLECULAR_WEIGHT>
380.5613
> <EXACT_MASS>
380.292659768
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
46.99009508432158
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate
> <ALOGPS_LOGP>
6.22
> <JCHEM_LOGP>
5.982057475666666
> <ALOGPS_LOGS>
-5.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.76739193909021
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.253205527045761
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
113.58549999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.07e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
persin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020985
> <GENERIC_NAME>
Persin
$$$$