CHEBI:224062 - N-demethyl-7-O-demethylcelesticetin

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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 N-demethyl-7-O-demethylcelesticetin
ChEBI ID CHEBI:224062
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32N2O9S
Net Charge 0
Average Mass 500.560
Monoisotopic Mass 500.18285
InChI InChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30)/t11-,13+,15-,16-,17+,18+,19+,22+/m0/s1
InChIKey GEJPGRHNEXXHBZ-PWOXNDPSSA-N
SMILES S([C@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)[C@@H](NC(=O)[C@@H]2NCCC2)[C@@H](O)C)CCOC(=O)C3=C(O)C=CC=C3
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing N-demethyl-7-O-demethylcelesticetin (CHEBI:224062) is a S-glycosyl compound (CHEBI:35275)
IUPAC Name
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-1-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulanylethyl 2-hydroxybenzoate
Manual Xref Database
78443167 ChemSpider
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