CHEBI:191839 - Rubinic 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 Rubinic acid
ChEBI ID CHEBI:191839
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H46O4
Net Charge 0
Average Mass 470.694
Monoisotopic Mass 470.33961
InChI InChI=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
InChIKey MFYBXHRQBFYAQZ-MNPGUHGCSA-N
SMILES O[C@H]1[C@@]2(C([C@@]3(C(C1)C(C(=O)CC3)(C)C)C)CC=C4[C@]2(CC[C@@]5([C@]4([C@H]([C@@H](CC5)C)C)[H])C(O)=O)C)C
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
35014181 ChemSpider
HMDB0036655 HMDB
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