Mrv0541 07151411002D          

 23 22  0  0  0  0            999 V2000
    0.8844  -13.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844  -13.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698  -12.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698  -14.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447  -13.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447  -13.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989  -12.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134  -13.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989  -14.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134  -13.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279  -12.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424  -13.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278  -14.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423  -13.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568  -12.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712  -13.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566  -14.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711  -13.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856  -12.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853  -14.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997  -13.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016  -13.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173  -14.3687    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 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:39248

> <NAME>
henicosanoic acid

> <DEFINITION>
A long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid.

> <STAR>
3

> <SYNONYM>
n-henicosanoic acid; n-heneicosylic acid; n-heneicosanoic acid; heneicosylic acid; Heneicosansaeure; heneicosanoic acid; C21:0; 21:0

> <IUPAC_NAME>
henicosanoic acid

> <FORMULA>
C21H42O2

> <MASS>
326.55700

> <MONOISOTOPIC_MASS>
326.31848

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

> <INCHIKEY>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1711889

> <CAS_REGISTRY_NUMBER>
2363-71-5

> <REAXYS_REGISTRY_NUMBER>
1711889

> <CHEMIDPLUS>
2363-71-5

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010021

> <NIST_CHEMISTRY_WEBBOOK>
2363-71-5

> <PUBMED_CITATION>
16332663; 9965255

$$$$