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CHEBI:168112 - Albigenic acid

Default Structure
ChEBI IDCHEBI:168112
ChEBI NameAlbigenic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILESCC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1
InChIInChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22-,23+,27-,28+,29+,30+/m0/s1
InChIKeyNOHMTCLUYAVQEY-YLOHOTJZSA-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)
Albigenic acid (CHEBI:168112) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
35014174ChemSpider
HMDB0036638HMDB