CHEBI:198640 - Roseopurpurin I

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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 Roseopurpurin I
ChEBI ID CHEBI:198640
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H40O11
Net Charge 0
Average Mass 612.672
Monoisotopic Mass 612.25706
InChI InChI=1S/C33H40O11/c1-16-10-22(35)18(3)25(11-16)44-31-30(41)32(4,28(39)29(40)33(31,5)42-6)20-9-7-8-17(2)43-26(38)13-19-12-21(34)15-24(37)27(19)23(36)14-20/h10-12,15,17,20,29,31,34-35,37,40H,7-9,13-14H2,1-6H3/t17-,20+,29+,31-,32+,33-/m0/s1
InChIKey DKMFDYJRMAEKLL-QITWZCEJSA-N
SMILES O=C1O[C@H](CCC[C@@H]([C@]2(C(=O)[C@H](OC3=C(C(O)=CC(=C3)C)C)[C@](OC)(C)[C@@H](C2=O)O)C)CC(C4=C(C1)C=C(O)C=C4O)=O)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Roseopurpurin I (CHEBI:198640) is a macrolide (CHEBI:25106)
IUPAC Name
(5S,9R)-13,15-dihydroxy-9-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
Manual Xref Database
78440017 ChemSpider
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