Mrv0541 07221412442D          

 14 13  0  0  0  0            999 V2000
    6.4199  -16.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199  -17.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054  -16.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054  -18.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909  -16.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909  -17.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489  -16.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489  -17.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344  -16.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344  -18.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681  -16.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770  -16.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791  -15.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634  -18.0407    0.0000 C   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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <ID>
CHEBI:30805

> <NAME>
dodecanoic acid

> <DEFINITION>
A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41882; CHEBI:4680; CHEBI:23864; CHEBI:23865

> <SYNONYM>
Vulvic acid; Undecane-1-carboxylic acid; N-dodecanoic acid; n-dodecanoic acid; Laurostearic acid; Laurinsaeure; Laurinsaeure; lauric acid; LAURIC ACID; Lauric acid; Duodecylic acid; Duodecyclic acid; Dodecylic acid; Dodecylcarboxylate; dodecoic acid; Dodecanoic acid; DAO; Coconut oil fatty acids; CH3-[CH2]10-COOH; C12:0; C12 fatty acid; ABL; 1-undecanecarboxylic acid

> <IUPAC_NAME>
dodecanoic acid

> <FORMULA>
C12H24O2

> <MASS>
200.31780

> <MONOISOTOPIC_MASS>
200.17763

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

> <INCHIKEY>
POULHZVOKOAJMA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1099477

> <CAS_REGISTRY_NUMBER>
143-07-7

> <GMELIN_REGISTRY_NUMBER>
103520

> <REAXYS_REGISTRY_NUMBER>
1099477

> <CHEMIDPLUS>
143-07-7

> <DRUGBANK_ACCESSION>
DB03017

> <KEGG_COMPOUND_ACCESSION>
C02679

> <KNAPSACK_ACCESSION>
C00001221

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010012

> <METACYC_ACCESSION>
DODECANOATE

> <NIST_CHEMISTRY_WEBBOOK>
143-07-7

> <PDBECHEM_ACCESSION>
DAO

> <WIKIPEDIA_ACCESSION>
Lauric_acid

> <PUBMED_CITATION>
19387482; 26884207

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