Mrv0541 12051310562D          

 18 17  0  0  0  0            999 V2000
    5.1989   -8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -8.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -8.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567   -8.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -7.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -8.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -9.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -9.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -9.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -9.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -9.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713   -9.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4856   -9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001   -9.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -9.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <ID>
CHEBI:76244

> <NAME>
sapienic acid

> <DEFINITION>
A hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration.

> <STAR>
3

> <SYNONYM>
cis-6-Hexadecenoic acid; 6Z-hexadecenoic acid; 16:1omega10

> <IUPAC_NAME>
(6Z)-hexadec-6-enoic acid

> <FORMULA>
C16H30O2

> <MASS>
254.40820

> <MONOISOTOPIC_MASS>
254.22458

> <CHARGE>
0

> <SMILES>
CCCCCCCCC\C=C/CCCCC(O)=O

> <INCHI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-

> <INCHIKEY>
NNNVXFKZMRGJPM-KHPPLWFESA-N

> <CAS_REGISTRY_NUMBER>
17004-51-2

> <REAXYS_REGISTRY_NUMBER>
9641382

> <CHEMIDPLUS>
17004-51-2

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030267

> <METACYC_ACCESSION>
CPD-14393

> <WIKIPEDIA_ACCESSION>
Sapienic_acid

> <PUBMED_CITATION>
16205069; 18023803; 21628132; 22119675; 22155833; 22919647; 23029337; 23867843; 23994607; 24083821

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