Ketcher 11101612242D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:131380

> <NAME>
2-[(9E)-9-octadecenoyl]glycerol

> <DEFINITION>
A 2-monoglyceride in which the acyl group is specified as (9E)-9-octadecenoyl.

> <STAR>
3

> <SYNONYM>
MG(0:0/18:1); MG(0:0/18:1(9E)); 2-elaidoylglycerol; 2-[(9E)-9-octadec-9-enoyl]glycerol

> <IUPAC_NAME>
1,3-dihydroxypropan-2-yl (9E)-octadec-9-enoate

> <FORMULA>
C21H40O4

> <MASS>
356.541

> <MONOISOTOPIC_MASS>
356.29266

> <CHARGE>
0

> <SMILES>
OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO

> <INCHI>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+

> <INCHIKEY>
UPWGQKDVAURUGE-MDZDMXLPSA-N

> <REAXYS_REGISTRY_NUMBER>
1728974

$$$$