CHEBI:199527 - Grincamycin E

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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 Grincamycin E
ChEBI ID CHEBI:199527
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H60O17
Net Charge 0
Average Mass 921.002
Monoisotopic Mass 920.38305
InChI InChI=1S/C49H60O17/c1-21-31(50)9-13-38(59-21)63-35-11-15-40(61-23(35)3)65-48-25(5)58-37(18-33(48)52)26-7-8-27-42(44(26)54)46(56)29-17-28-30(47(57)43(29)45(27)55)19-49(6,20-34(28)53)66-41-16-12-36(24(4)62-41)64-39-14-10-32(51)22(2)60-39/h7-8,17,21-25,33,35-41,48,52,54,57H,9-16,18-20H2,1-6H3/t21-,22-,23-,24-,25+,33+,35-,36-,37+,38-,39-,40-,41-,48+,49+/m0/s1
InChIKey PODCUTRKQPEUAQ-YVFZMJNESA-N
SMILES O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)CC6)C)CC5)C)C)[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@H]([C@@H](O[C@@H]9O[C@H](C(=O)CC9)C)CC8)C)[C@@H](C7)O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Grincamycin E (CHEBI:199527) is a quinone (CHEBI:36141)
Grincamycin E (CHEBI:199527) is a tetracenes (CHEBI:51270)
IUPAC Name
(3R)-5,10-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
Manual Xref Database
28502835 ChemSpider
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