3-[(3s,5r,10s,13r,14s,17s)-14-hydroxy-3-[(2r,3s,4s,5s,6s)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one (CHEBI:184001)

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CHEBI:184001 - 3-[(3s,5r,10s,13r,14s,17s)-14-hydroxy-3-[(2r,3s,4s,5s,6s)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

Default Structure

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ChEBI ID	CHEBI:184001
ChEBI Name	3-[(3s,5r,10s,13r,14s,17s)-14-hydroxy-3-[(2r,3s,4s,5s,6s)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C42H66O18
Net Charge	0
Average Mass	858.972
Monoisotopic Mass	858.42492
SMILES	[H][C@]12CCC3C(CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(C)CC[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@@H]1O)C2
InChI	InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22-,23?,24?,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
InChIKey	GZVMBXDQUQRICT-OZPZHZNKSA-N

Species of Metabolite	Component	Source	Comments
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)

Roles Classification

cardioprotective agent Any protective agent that is able to prevent damage to the heart.

ChEBI Ontology

Outgoing Relation(s)
	3-[(3s,5r,10s,13r,14s,17s)-14-hydroxy-3-[(2r,3s,4s,5s,6s)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one (CHEBI:184001) is a cardenolide glycoside (CHEBI:38092)

IUPAC Name
3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one

Manual Xrefs	Databases
22913092	ChemSpider