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CHEBI:182814 - [(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate

ChEBI IDCHEBI:182814
ChEBI Name[(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H68O14
Net Charge0
Average Mass821.014
Monoisotopic Mass820.46091
SMILESC=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C44H68O14/c1-8-21(3)33(46)39(51)55-30-19-52-41(38(35(30)48)57-40-37(50)36(49)34(47)23(5)54-40)56-31-16-25(45)15-24-9-10-26-27(43(24,31)7)12-13-42(6)28(26)17-29-32(42)22(4)44(58-29)14-11-20(2)18-53-44/h9,21-23,25-38,40-41,45-50H,2,8,10-19H2,1,3-7H3/t21?,22?,23-,25?,26?,27?,28?,29?,30-,31?,32?,33?,34-,35-,36+,37+,38+,40-,41-,42?,43?,44?/m0/s1
InChIKeyQCKCJABEPSOSMR-KTBDZVLRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
[(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate (CHEBI:182814) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate
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