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CHEBI:176954 - 6-O-Methyldeacetylisoipecoside

ChEBI IDCHEBI:176954
ChEBI Name6-O-Methyldeacetylisoipecoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H35NO11
Net Charge0
Average Mass537.562
Monoisotopic Mass537.22101
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2cc(OC)c(O)cc21
InChIInChI=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
InChIKeyBAMBZZTUDRDYEE-QIAPLWSDSA-N
Species of MetaboliteComponentSourceComments
Streptococcus mutans (ncbitaxon:1309) biofilm (BTO:0002690) MetaboLights (MTBLS3020) Strain: Streptococcus mutans UA159 [NCBI:txid210007]
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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 XrefsDatabases
C21566KEGG COMPOUND