CHEBI:220196 - Hatomarubigin D

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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 Hatomarubigin D
ChEBI ID CHEBI:220196
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H36O10
Net Charge 0
Average Mass 688.729
Monoisotopic Mass 688.23085
InChI InChI=1S/C41H36O10/c1-16-9-18-5-7-22-30(28(18)24(42)11-16)40(48)34-32(38(22)46)26(50-3)14-20(36(34)44)13-21-15-27(51-4)33-35(37(21)45)41(49)31-23(39(33)47)8-6-19-10-17(2)12-25(43)29(19)31/h5-8,14-17,24-25,42-45H,9-13H2,1-4H3/t16-,17-,24-,25-/m0/s1
InChIKey AASPEXAITKEFPE-SEMUBUJISA-N
SMILES O=C1C2=C(O)C(=CC(=C2C(=O)C3=C1C4=C(C[C@H](C)C[C@@H]4O)C=C3)OC)CC5=C(O)C=6C(=O)C7=C(C=CC8=C7[C@@H](O)C[C@H](C8)C)C(C6C(=C5)OC)=O
Metabolite of Species Details
Streptomycesspecies 2238-SVT4 (NCBI:txid681626) See: PubMed
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via angucycline )
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ChEBI Ontology
Outgoing Hatomarubigin D (CHEBI:220196) is a angucycline (CHEBI:48130)
IUPAC Name
(1S,3S)-10-[[(1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl]methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
Manual Xref Database
170540 ChemSpider
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