CHEBI:206827 - Agathic acid

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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 Agathic acid
ChEBI ID CHEBI:206827
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C20H30O4
Net Charge 0
Average Mass 334.456
Monoisotopic Mass 334.21441
InChI InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m1/s1
InChIKey QYCOHMYDSOZCQD-PMTPZQICSA-N
SMILES O=C(O)/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C(=O)O)C)C)\C
ChEBI Ontology
Outgoing Agathic acid (CHEBI:206827) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1R,4aS,5R,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Manual Xref Database
78437878 ChemSpider
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