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CHEBI:168714 - 3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid

ChEBI IDCHEBI:168714
ChEBI Name3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O11
Net Charge0
Average Mass494.493
Monoisotopic Mass494.17881
SMILESCC1CCCC(=O)CCC/C=C/c2cc(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)c2C(=O)O1
InChIInChI=1S/C24H30O11/c1-12-6-5-9-14(25)8-4-2-3-7-13-10-15(26)11-16(17(13)23(32)33-12)34-24-20(29)18(27)19(28)21(35-24)22(30)31/h3,7,10-12,18-21,24,26-29H,2,4-6,8-9H2,1H3,(H,30,31)/b7-3+
InChIKeyKZCPTLHDEBXCLF-XVNBXDOJSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid (CHEBI:168714) is a macrolide (CHEBI:25106)
3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid (CHEBI:168714) is a resorcinols (CHEBI:33572)
IUPAC Name 
3,4,5-trihydroxy-6-[[(12E)-16-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl]oxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0134196HMDB