CHEBI:201114 - Pestalotiopin B

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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 Pestalotiopin B
ChEBI ID CHEBI:201114
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H49NO6
Net Charge 0
Average Mass 543.745
Monoisotopic Mass 543.35599
InChI InChI=1S/C32H49NO6/c1-7-8-9-10-11-24(19-35)16-20(2)29(36)23(5)31(38)39-28-13-12-21(3)32(6)18-25-22(4)30(37)33(14-15-34)27(25)17-26(28)32/h16-17,21,23-24,29,34-36H,7-15,18-19H2,1-6H3/b20-16+/t21-,23+,24?,29+,32+/m1/s1
InChIKey CCZAVWILUKHBRC-GRJCJMFWSA-N
SMILES O=C1N(C2=CC3=C(OC(=O)[C@H]([C@@H](O)/C(=C/C(CO)CCCCCC)/C)C)CC[C@H]([C@@]3(CC2=C1C)C)C)CCO
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: DOI
ChEBI Ontology
Outgoing Pestalotiopin B (CHEBI:201114) is a indoles (CHEBI:24828)
IUPAC Name
[(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[]indol-8-yl] (E,2S,3R)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Manual Xref Database
78440846 ChemSpider
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