CHEBI:189471 - Pseudolaric acid B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pseudolaric acid B
ChEBI ID CHEBI:189471
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H28O8
Net Charge 0
Average Mass 432.469
Monoisotopic Mass 432.17842
InChI InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22-,23-/m0/s1
InChIKey VDGOFNMYZYBUDT-YCONPBHISA-N
SMILES O1[C@]([C@]2([C@]3(OC(=O)C)[C@](CC2)(CC=C(CC3)C(OC)=O)C1=O)[H])(C)/C=C/C=C(\C)/C(O)=O
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in leaf sheath (BTO:0005094). See: MetaboLights Study
ChEBI Ontology
Outgoing Pseudolaric acid B (CHEBI:189471) is a diterpene lactone (CHEBI:49193)
IUPAC Name
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
Manual Xref Database
24534088 ChemSpider
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