EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199333 - Elfvingic acid H Me ester

Default Structure
ChEBI IDCHEBI:199333
ChEBI NameElfvingic acid H Me ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O8
Net Charge0
Average Mass544.685
Monoisotopic Mass544.30362
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\C(O)CC(C)C(=O)O)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18?,19?,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1
InChIKeyNIGRBWYNYOEGOL-NOXGGFABSA-N
ChEBI Ontology
Outgoing Relation(s)
Elfvingic acid H Me ester (CHEBI:199333) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid
Manual XrefsDatabases
10276027ChemSpider