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CHEBI:228318 - Tenuifoliose I

ChEBI IDCHEBI:228318
ChEBI NameTenuifoliose I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H72O33
Net Charge0
Average Mass1309.192
Monoisotopic Mass1308.39558
SMILESCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
WURCSWURCS=2.0/5,5,4/[a2122h-1a_1-5_4*OCC=^EC(CCCCCC$6/9)O/3=O_6*OCC/3=O][ha122h-2b_2-5_1*OCC=^EC(CCCCCC$6/9)O/3=O_3*OC(CCCCCC$4)/3=O][a2122h-1b_1-5][a2122h-1a_1-5_4*OCC/3=O][a2122h-1a_1-5]/1-2-3-4-5/a1-b2_a2-c1_a3-d1_d3-e1
InChIInChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1
InChIKeyWMPYSYJGLDWELZ-BMZTZIJHSA-N
ChEBI Ontology
Outgoing Relation(s)
Tenuifoliose I (CHEBI:228318) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate