CHEBI:172019 - Katononic 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 Katononic acid
ChEBI ID CHEBI:172019
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H46O3
Net Charge 0
Average Mass 454.695
Monoisotopic Mass 454.34470
InChI InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1
InChIKey CGZZFWMLSVHLFZ-FUQFICMISA-N
SMILES O=C1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@@](C5)(C)C(O)=O)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing Katononic acid (CHEBI:172019) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Manual Xref Database
8157008 ChemSpider
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