CHEBI:175831 - Acetylursolic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Acetylursolic acid
ChEBI ID CHEBI:175831
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O4
Net Charge 0
Average Mass 498.748
Monoisotopic Mass 498.37091
InChI InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
InChIKey PHFUCJXOLZAQNH-OTMOLZNZSA-N
SMILES O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
ChEBI Ontology
Outgoing Acetylursolic acid (CHEBI:175831) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Manual Xref Database
4976966 ChemSpider
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