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CHEBI:183959 - Tubeimoside a

Default Structure
ChEBI IDCHEBI:183959
ChEBI NameTubeimoside a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H98O29
Net Charge0
Average Mass1319.448
Monoisotopic Mass1318.61938
SMILES[H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])OC[C@H](O)[C@H](O)[C@@]1([H])OC(=O)CC(C)(O)CC(=O)OC[C@@]1(C)[C@]3([H])CC[C@]4(C)[C@]([H])(CC=C5[C@]6([H])CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@]54C)[C@@]3(C)C[C@H](O)[C@]1([H])O2
InChIInChI=1S/C63H98O29/c1-26-38(71)46(88-51-44(77)39(72)30(66)22-81-51)45(78)52(85-26)89-48-41(74)32(68)24-83-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(65)50-60(6,34(59)11-12-62(35,8)61(27,7)14-16-63)25-84-36(69)19-58(4,80)20-37(70)87-47-40(73)31(67)23-82-53(47)90-49-43(76)42(75)33(21-64)86-55(49)91-50/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33+,34+,35+,38-,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58?,59-,60-,61+,62+,63-/m0/s1
InChIKeyKDLDEZGLVXPNOJ-GVCHXLJZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
Tubeimoside a (CHEBI:183959) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (1R,3R,5R,6S,7S,8R,10S,13S,14S,15R,24R,25R,28R,29S,32S,37S,41R,42R,44S)-6,7,13,14,19,44-hexahydroxy-5-(hydroxymethyl)-19,24,28,29,35,35,42-heptamethyl-17,21-dioxo-2,4,9,11,16,22-hexaoxaoctacyclo[22.20.0.03,8.010,15.025,42.028,41.029,38.032,37]tetratetracont-38-ene-32-carboxylate
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21468833ChemSpider