CHEBI:172011 - Ursonic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Ursonic acid
ChEBI ID CHEBI:172011
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H46O3
Net Charge 0
Average Mass 454.695
Monoisotopic Mass 454.34470
InChI InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
InChIKey MUCRYNWJQNHDJH-OADIDDRXSA-N
SMILES O=C1C([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
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing Ursonic acid (CHEBI:172011) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
8065880 ChemSpider
B8F PDBeChem
View more database links