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CHEBI:191828 - Phyllanthusol A

ChEBI IDCHEBI:191828
ChEBI NamePhyllanthusol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H49NO19
Net Charge0
Average Mass787.765
Monoisotopic Mass787.28988
SMILESCC(=O)NC1C(OC2C(OC(=O)C3CC(O)C4(O)C(C3)OC3(CC(OC(=O)c5ccc(O)cc5)C(C)CO3)C4O)CC(O)C(O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)
InChIKeySOPCBMVDCMSEPI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Phyllanthusol A (CHEBI:191828) is a N-acyl-hexosamine (CHEBI:21656)
IUPAC Name 
[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxycyclohexyl] 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzouran-2,2'-oxane]-6-carboxylate
Manual XrefsDatabases
HMDB0035942HMDB
35014053ChemSpider