Marvin  05211213052D          

 22 21  0  0  0  0            999 V2000
   -3.5652    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <ID>
CHEBI:28822

> <NAME>
icosanoic acid

> <DEFINITION>
A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2798; CHEBI:24763

> <SYNONYM>
n-eicosanoic acid; icosanoic acid; eicosanoic acid; CH3-[CH2]18-COOH; C20:0; Arachinsaeure; arachidinic acid; Arachidic acid; arachidic acid; arachic acid

> <IUPAC_NAME>
icosanoic acid

> <FORMULA>
C20H40O2

> <MASS>
312.53040

> <MONOISOTOPIC_MASS>
312.30283

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

> <INCHIKEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1788211

> <CAS_REGISTRY_NUMBER>
506-30-9

> <GMELIN_REGISTRY_NUMBER>
854866

> <REAXYS_REGISTRY_NUMBER>
1788211

> <CHEMIDPLUS>
506-30-9

> <KEGG_COMPOUND_ACCESSION>
C06425

> <KNAPSACK_ACCESSION>
C00001209

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010020

> <METACYC_ACCESSION>
ARACHIDIC_ACID

> <NIST_CHEMISTRY_WEBBOOK>
506-30-9

> <PDBECHEM_ACCESSION>
DCR

> <WIKIPEDIA_ACCESSION>
Arachidic_acid

> <PUBMED_CITATION>
17279692; 18036601; 19908738

$$$$