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CHEBI:168033 - 20beta-Hydroxyursolic acid

Default Structure
ChEBI IDCHEBI:168033
ChEBI Name20beta-Hydroxyursolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CC[C@](C)(O)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m1/s1
InChIKeyURJPXMKINYSFCX-SXACIEJDSA-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)
20beta-Hydroxyursolic acid (CHEBI:168033) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
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