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CHEBI:180981 - 6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt

ChEBI IDCHEBI:180981
ChEBI Name6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H53O8.Na
Net Charge0
Average Mass612.780
Monoisotopic Mass612.36381
SMILESCCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+]
InChIInChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1
InChIKeyRDHDUYAKDYQPEW-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt (CHEBI:180981) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
sodium;6-[7-[5-ethyl-5-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
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