Mrv1533007131514022D          

 28 27  0  0  0  0            999 V2000
    2.4237    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 H   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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  CHG  1  26  -1
M  END
> <DATABASE_ID>
FDB030088

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-

> <INCHI_KEY>
GWHCXVQVJPWHRF-KTKRTIGZSA-M

> <FORMULA>
C24H45O2

> <MOLECULAR_WEIGHT>
365.623

> <EXACT_MASS>
365.342504269

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.41904824419559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
9.451210441

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
125.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nervonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030088

> <GENERIC_NAME>
(15Z)-tetracosenoate

$$$$