CHEBI:229112 - Erectquione C

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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 Erectquione C
ChEBI ID CHEBI:229112
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O6
Net Charge 0
Average Mass 430.541
Monoisotopic Mass 430.23554
InChI InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3/t16-,17-,25+/m0/s1
InChIKey JTTNQUCEWDQPMF-XOWTYJCDSA-N
SMILES O1[C@]2(C[C@@]([C@](CC2)(C(O)(C)C)[H])(C3=C1C(=O)C(OC(=O)C(C)C)=C(C3=O)CC=C(C)C)[H])C
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing Erectquione C (CHEBI:229112) is a tertiary alcohol (CHEBI:26878)
IUPAC Name
[(1S,9R,12S)-12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate
Manual Xref Database
4476068 ChemSpider
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