CHEBI:224425 - 7-hydroxypradimicin A

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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 7-hydroxypradimicin A
ChEBI ID CHEBI:224425
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H44N2O19
Net Charge 0
Average Mass 856.787
Monoisotopic Mass 856.25383
InChI InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11-,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey VBTCKXSLQWDWIM-DJJKLISESA-N
SMILES O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H]([C@H]3O)O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C(=O)N[C@@H](C(=O)O)C)C(=C2C(=O)C=7C1=C(O)C=C(OC)C7)O
Metabolite of Species Details
Actinomadura (NCBI:txid1988) See: PubMed
ChEBI Ontology
Outgoing 7-hydroxypradimicin A (CHEBI:224425) is a quinone (CHEBI:36141)
7-hydroxypradimicin A (CHEBI:224425) is a tetracenes (CHEBI:51270)
IUPAC Name
(2R)-2-[[(5S,6S)-1,6,7,9,14-pentahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Manual Xref Database
8593556 ChemSpider
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