Marvin  09271316132D          

 23 22  0  0  1  0            999 V2000
   18.1460   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564   -3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4304   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7145   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9986   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2828   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5668   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4192   -2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7032   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715   -3.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5555   -2.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8396   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715   -4.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4192   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1473   -1.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  1  0  0  0
  1 23  2  0  0  0  0
M  END
> <ID>
CHEBI:34506

> <NAME>
pinellic acid

> <DEFINITION>
A trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10.

> <STAR>
3

> <SYNONYM>
9S,12S,13S-trihydroxy-10E-octadecenoic acid; 9,12,13-TriHOME; 9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acid; (10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acid

> <IUPAC_NAME>
(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid

> <FORMULA>
C18H34O5

> <MASS>
330.45960

> <MONOISOTOPIC_MASS>
330.24062

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

> <INCHIKEY>
MDIUMSLCYIJBQC-MVFSOIOZSA-N

> <CAS_REGISTRY_NUMBER>
97134-11-7

> <REAXYS_REGISTRY_NUMBER>
4317723

> <KEGG_COMPOUND_ACCESSION>
C14833

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000014

> <PUBMED_CITATION>
12349955; 12617925; 15313433; 20230917; 21744276; 23147809

$$$$