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Substance Name: Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester
RN: 94842-94-1
InChIKey: PSJQCAMBOYBQEU-NSCUHMNNSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-O6

Molecular Weight

  • 242.226
 
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Names and Synonyms

Synonyms

  • 1-Cyclohex-3-one, 4,5,6-trihydroxy-2-hydroxymethyl-, alpha-crotonate
  • 2-Crotonyloxymethyl-4(R),5(R),6(R)-trihydroxycyclohex-2-enone

Systematic Name

  • Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester

Registry Numbers

CAS Registry Number

  • 94842-94-1

System Generated Number

  • 0094842941

Structure Descriptors

InChI

1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+

InChIKey

PSJQCAMBOYBQEU-NSCUHMNNSA-N

Smiles

C=1(C([C@@H]([C@@H](O)[C@@H](C1)O)O)=O)COC(\C=C\C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 90mg/kg (90mg/kg)   Journal of Antibiotics. Vol. 28, Pg. 737, 1975.