CHEBI:221969 - 7-O-Demethylcelesticetin C

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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-O-Demethylcelesticetin C
ChEBI ID CHEBI:221969
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H35N3O8S
Net Charge 0
Average Mass 513.610
Monoisotopic Mass 513.21449
InChI InChI=1S/C23H35N3O8S/c1-12(27)16(25-21(31)15-8-5-9-26(15)2)20-18(29)17(28)19(30)23(34-20)35-11-10-33-22(32)13-6-3-4-7-14(13)24/h3-4,6-7,12,15-20,23,27-30H,5,8-11,24H2,1-2H3,(H,25,31)
InChIKey MCXVOLNKDLQSAY-UHFFFAOYSA-N
SMILES S(C1OC(C(O)C(C1O)O)C(NC(=O)C2N(CCC2)C)C(O)C)CCOC(=O)C3=C(N)C=CC=C3
Metabolite of Species Details
Streptomyces caelestis (NCBI:txid36816) See: PubMed
ChEBI Ontology
Outgoing 7-O-Demethylcelesticetin C (CHEBI:221969) is a proline derivative (CHEBI:26273)
IUPAC Name
2-[3,4,5-trihydroxy-6-[2-hydroxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulanylethyl 2-aminobenzoate
Manual Xref Database
78444503 ChemSpider
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