Mrv0541 05061312402D
28 28 0 0 0 0 999 V2000
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 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 2 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
20 17 1 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
21 19 2 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 24 2 0 0 0 0
28 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021411
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
> <INCHI_KEY>
IXDZSQUQSCLSSD-MDZDMXLPSA-N
> <FORMULA>
C24H38O4
> <MOLECULAR_WEIGHT>
390.5561
> <EXACT_MASS>
390.277009704
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
48.37405581365952
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(8E)-heptadec-8-en-1-yl]-4,6-dihydroxybenzoic acid
> <ALOGPS_LOGP>
7.84
> <JCHEM_LOGP>
8.938296453333333
> <ALOGPS_LOGS>
-5.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.89257335375418
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.94999485985378
> <JCHEM_PKA_STRONGEST_BASIC>
-5.766368187637593
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
117.04979999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(8E)-heptadec-8-en-1-yl]-4,6-dihydroxybenzoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021411
> <GENERIC_NAME>
D8'-Merulinic acid A
$$$$