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CHEBI:168066 - Tomentosic acid

ChEBI IDCHEBI:168066
ChEBI NameTomentosic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O6
Net Charge0
Average Mass504.708
Monoisotopic Mass504.34509
SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O
InChIInChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)
InChIKeyIFIQVSCCFRXSJV-UHFFFAOYSA-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)
Tomentosic acid (CHEBI:168066) is a triterpenoid (CHEBI:36615)
IUPAC Name 
1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
540473ChemSpider
HMDB0034501HMDB