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CHEBI:191839 - Rubinic acid

Default Structure
ChEBI IDCHEBI:191839
ChEBI NameRubinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O4
Net Charge0
Average Mass470.694
Monoisotopic Mass470.33961
SMILES[H][C@]12C3=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@@H]2C
InChIInChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1
InChIKeyMFYBXHRQBFYAQZ-MNPGUHGCSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Rubinic acid (CHEBI:191839) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-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 XrefsDatabases
35014181ChemSpider
HMDB0036655HMDB