CHEBI:172009 - Mangiferonic 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 Mangiferonic acid
ChEBI ID CHEBI:172009
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/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey MZPNVEOVZSHYMZ-NTXGJNAHSA-N
SMILES O=C1C([C@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@](CC5)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])C)C)(CC2)[H])CC1)[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 Mangiferonic acid (CHEBI:172009) is a triterpenoid (CHEBI:36615)
IUPAC Name
(E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Manual Xref Database
10251005 ChemSpider
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Registry Number Type Source
13878-90-5 CAS Registry Number ChemIDplus