CHEBI:217405 - Aspermeroterpene A

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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 Aspermeroterpene A
ChEBI ID CHEBI:217405
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O10
Net Charge 0
Average Mass 528.554
Monoisotopic Mass 528.19955
InChI InChI=1S/C28H32O10/c1-11-16(37-13(3)29)17-24(7)14-10-15(30)22(4,5)26(14,24)19(31)28(34)25(17,8)27(21(33)35-9)18(38-28)12(2)36-20(32)23(11,27)6/h14,16-17,34H,1,10H2,2-9H3/t14-,16-,17+,23+,24+,25+,26-,27+,28+/m1/s1
InChIKey PAKCDVHBFXPIJD-WHOXKXTJSA-N
SMILES O=C1OC(=C2O[C@@]3([C@@]4([C@]2([C@]1(C(=C)[C@@H](OC(=O)C)[C@H]4[C@]5([C@@]6(C(C(=O)C[C@H]56)(C)C)C3=O)C)C)C(=O)OC)C)O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Aspermeroterpene A (CHEBI:217405) is a organic heterotricyclic compound (CHEBI:26979)
Aspermeroterpene A (CHEBI:217405) is a organooxygen compound (CHEBI:36963)
IUPAC Name
methyl (1R,3S,7R,8S,9S,10S,12R,17R,18S)-10-acetyloxy-1-hydroxy-4,4,8,12,15,18-hexamethyl-11-methylidene-2,5,13-trioxo-14,19-dioxahexacyclo[14.2.1.03,7.03,8.09,18.012,17]nonadec-15-ene-17-carboxylate
Manual Xref Database
81369076 ChemSpider
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