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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 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 ID CHEBI:168714
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H30O11
Net Charge 0
Average Mass 494.493
Monoisotopic Mass 494.17881
InChI InChI=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+
InChIKey KZCPTLHDEBXCLF-XVNBXDOJSA-N
SMILES O1C(OC=2C3=C(C=C(O)C2)C=CCCCC(=O)CCCC(OC3=O)C)C(O)C(O)C(O)C1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0134196 HMDB
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