CHEBI:176954 - 6-O-Methyldeacetylisoipecoside

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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 6-O-Methyldeacetylisoipecoside
ChEBI ID CHEBI:176954
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H35NO11
Net Charge 0
Average Mass 537.562
Monoisotopic Mass 537.22101
InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1
InChIKey BAMBZZTUDRDYEE-QIAPLWSDSA-N
SMILES O([C@@H]1OC=C([C@H]([C@H]1C=C)C[C@@H]2NCCC=3C2=CC(O)=C(OC)C3)C(OC)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Metabolite of Species Details
Streptococcus mutans (NCBI:txid1309) Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study
ChEBI Ontology
Outgoing 6-O-Methyldeacetylisoipecoside (CHEBI:176954) is a terpene glycoside (CHEBI:61777)
6-O-Methyldeacetylisoipecoside (CHEBI:176954) is conjugate base of 6-O-methyldeacetylisoipecoside(1+) (CHEBI:229555)
Incoming 6-O-methyldeacetylisoipecoside(1+) (CHEBI:229555) is conjugate acid of 6-O-Methyldeacetylisoipecoside (CHEBI:176954)
IUPAC Name
methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Manual Xref Database
C21566 KEGG COMPOUND
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