Mrv0541 01141410282D          

 25 24  0  0  0  0            999 V2000
    3.4943   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2098   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6385   -2.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273   -1.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -3.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <ID>
CHEBI:76980

> <NAME>
2-hydroxybehenic acid

> <DEFINITION>
A long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group.

> <STAR>
3

> <SYNONYM>
alpha-hydroxydocosanoic acid; alpha-hydroxybehenic acid; 2-hydroxy-22:0 fatty acid

> <IUPAC_NAME>
2-hydroxydocosanoic acid

> <FORMULA>
C22H44O3

> <MASS>
356.58300

> <MONOISOTOPIC_MASS>
356.32905

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

> <INCHI>
InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)

> <INCHIKEY>
RPGJJWLCCOPDAZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13980-14-8

> <REAXYS_REGISTRY_NUMBER>
1728545

> <CHEMIDPLUS>
13980-14-8

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050077

> <METACYC_ACCESSION>
CPD-9780

> <PUBMED_CITATION>
16667981; 23737455

$$$$