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CHEBI:216243 - Aspterpenacid A

ChEBI IDCHEBI:216243
ChEBI NameAspterpenacid A
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SubmitterMetaboLights
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FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](C)CC[C@@]34[C@@H](CC[C@@H]3C)[C@]4(C(=O)O)[C@@]2(O)C[C@H]2[C@@H](C(C)C)CC[C@]12C
InChIInChI=1S/C27H42O5/c1-14(2)18-10-11-24(6)19(18)13-26(31)21(22(24)32-17(5)28)15(3)9-12-25-16(4)7-8-20(25)27(25,26)23(29)30/h14-16,18-22,31H,7-13H2,1-6H3,(H,29,30)/t15-,16-,18+,19-,20+,21-,22+,24-,25-,26+,27+/m0/s1
InChIKeyKFJVNPYEFKMGFB-NRCAVMDQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (26938636)
ChEBI Ontology
Outgoing Relation(s)
Aspterpenacid A (CHEBI:216243) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name 
(1R,2R,3R,6S,7S,10S,11S,12R,13S,16R,17S)-12-acetyloxy-1-hydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
Manual XrefsDatabases
78439300ChemSpider