CHEBI:202443 - Penisimplicin 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 Penisimplicin A
ChEBI ID CHEBI:202443
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H40O10
Net Charge 0
Average Mass 560.640
Monoisotopic Mass 560.26215
InChI InChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21-,22+,27-,28+,29-,30-/m1/s1
InChIKey LIFWJOZSNQRGRS-IEKIUVEISA-N
SMILES O=C1[C@@](OC(=O)[C@@H]2[C@@]1(C(=C)C[C@@H]3[C@@]4([C@H](C(C(=O)CC4)(C)C)[C@H]([C@@H]([C@@]23C)OC(=O)C)OC(=O)C)C)C)(C(=O)OC)C
Metabolite of Species Details
Penicillium simplicissimum (NCBI:txid69488) See: PubMed
ChEBI Ontology
Outgoing Penisimplicin A (CHEBI:202443) is a oxo steroid (CHEBI:35789)
IUPAC Name
methyl (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
Manual Xref Database
9860225 ChemSpider
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