Mrv0541 02231219582D          

 22 21  0  0  0  0            999 V2000
   25.3479  -20.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6334  -22.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320  -15.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9175  -16.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3479  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0624  -21.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6334  -21.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7769  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9190  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4914  -21.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7755  -19.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0610  -18.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7755  -19.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0610  -17.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4899  -20.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2058  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2045  -21.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3466  -17.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4899  -21.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3466  -16.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9204  -21.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320  -16.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004705

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

> <INCHI_KEY>
CQSLTKIXAJTQGA-FLIBITNWSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91238326477013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-12,13-dihydroxyoctadec-9-enoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.322176317

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874418583842726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283339478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519520984263

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
90.43319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-12,13-dihydroxyoctadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004705

> <GENERIC_NAME>
12,13-DHOME

> <SYNONYMS>
(9Z)-12,13-Dihydroxyoctadec-9-enoate; (9Z)-12,13-Dihydroxyoctadec-9-enoic acid; 12,13-DiHOME; 12,13-dihydroxy-9Z-octadecenoate; 12,13-dihydroxy-9Z-octadecenoic acid; 12,13-dihydroxyoctadec-9(Z)-enoic acid; 12,13-hydroxyoctadec-9(Z)-enoate; isoleukotoxin

$$$$