CHEBI:197609 - Aranciamycin anhydride

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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 Aranciamycin anhydride
ChEBI ID CHEBI:197609
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O16
Net Charge 0
Average Mass 724.668
Monoisotopic Mass 724.20034
InChI InChI=1S/C36H36O16/c1-13-15(35(45)52-34(13)44)9-10-21(38)51-29-14(2)50-20(30(47-4)28(29)42)12-49-31-24-18(32(43)36(3,46)33(31)48-5)11-17-23(27(24)41)26(40)22-16(25(17)39)7-6-8-19(22)37/h6-8,11,14,20,28-31,33,37,41-42,46H,9-10,12H2,1-5H3/t14?,20-,28-,29-,30?,31+,33-,36+/m0/s1
InChIKey QQINRESABYUJSC-RSAYQWSXSA-N
SMILES O=C1C2=C(O)C3=C(C(=O)[C@](O)(C)[C@H]([C@@H]3OC[C@@H]4OC([C@H](OC(=O)CCC=5C(=O)OC(C5C)=O)[C@@H](C4OC)O)C)OC)C=C2C(=O)C=6C1=C(O)C=CC6
Metabolite of Species Details
Streptomycesspecies (NCBI:txid1931) See: PubMed
ChEBI Ontology
Outgoing Aranciamycin anhydride (CHEBI:197609) is a quinone (CHEBI:36141)
Aranciamycin anhydride (CHEBI:197609) is a tetracenes (CHEBI:51270)
IUPAC Name
[(3R,4R,6S)-4-hydroxy-5-methoxy-2-methyl-6-[[(1R,2S,3S)-3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl]oxymethyl]oxan-3-yl] 3-(4-methyl-2,5-dioxouran-3-yl)propanoate
Manual Xref Database
78440680 ChemSpider
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