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CHEBI:222447 - Preaustinoid A7

ChEBI IDCHEBI:222447
ChEBI NamePreaustinoid A7
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O7
Net Charge0
Average Mass460.567
Monoisotopic Mass460.24610
SMILESC=C(C)[C@H]1CC[C@@]2(C)[C@@H](C[C@]3(C)C(=C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C3=O)[C@]1(C)CCC(=O)O
InChIInChI=1S/C26H36O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h16-17,32H,1,3,9-13H2,2,4-8H3,(H,27,28)/t16-,17+,22-,23-,24+,25+,26+/m1/s1
InChIKeyUBSPPCVCFCCMKE-YUSCWSESSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies SF-5497 (ncbitaxon:1855734) - PubMed (31019257)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Preaustinoid A7 (CHEBI:222447) is a carbocyclic fatty acid (CHEBI:35744)
IUPAC Name 
3-[(1R,2S,5R,6R,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridecanyl]propanoic acid
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76827110ChemSpider