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CHEBI:168334 - 2alpha-Hydroxypyracrenic acid

Default Structure
ChEBI IDCHEBI:168334
ChEBI Name2alpha-Hydroxypyracrenic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H54O7
Net Charge0
Average Mass634.854
Monoisotopic Mass634.38695
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+
InChIKeyAWDJEUILTFQWKH-UKTHLTGXSA-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)
2alpha-Hydroxypyracrenic acid (CHEBI:168334) is a triterpenoid (CHEBI:36615)
IUPAC Name 
9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Manual XrefsDatabases
74886374ChemSpider
HMDB0029780HMDB