CHEBI:174949 - Diplodiatoxin

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ChEBI Name Diplodiatoxin
ChEBI ID CHEBI:174949
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H28O4
Net Charge 0
Average Mass 308.418
Monoisotopic Mass 308.19876
InChI InChI=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
InChIKey SFTQDPVLDKOILY-CSVHMLKNSA-N
SMILES O=C([C@]1(C2[C@@](CC(CC2C)C)(C=C([C@H]1C(O)=O)C)[H])C)CCO
Metabolite of Species Details
Diplodia (NCBI:txid66735) See: DOI
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Diplodiatoxin (CHEBI:174949) is a oxo carboxylic acid (CHEBI:25754)
IUPAC Names
(1S,2R,4aS)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
Manual Xrefs Databases
158030 ChemSpider
35013371 ChemSpider
HMDB0031471 HMDB
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Registry Number Type Source
41060-01-9 CAS Registry Number ChemIDplus