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CHEBI:174949 - Diplodiatoxin

Default Structure
ChEBI IDCHEBI:174949
ChEBI NameDiplodiatoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H28O4
Net Charge0
Average Mass308.418
Monoisotopic Mass308.19876
SMILES[H][C@]12C=C(C)[C@@H](C(=O)O)[C@@](C)(C(=O)CCO)C1C(C)CC(C)C2
InChIInChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10?,11?,13-,15?,16-,18-/m0/s1
InChIKeySFTQDPVLDKOILY-CSVHMLKNSA-N
Species of MetaboliteComponentSourceComments
Diplodia (ncbitaxon:66735) - DOI (10.1016/0040-4020(72)88086-4)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Diplodiatoxin (CHEBI:174949) is a oxo carboxylic acid (CHEBI:25754)
IUPAC Names 
1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
(1S,2R,4aS)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
Manual XrefsDatabases
158030ChemSpider
35013371ChemSpider
HMDB0031471HMDB
Registry NumbersSources
CAS:41060-01-9ChemIDplus