EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182360 - (3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

Default Structure
ChEBI IDCHEBI:182360
ChEBI Name(3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O9
Net Charge0
Average Mass532.630
Monoisotopic Mass532.26723
SMILES[H][C@@]12O[C@H](C)C[C@@H](O)[C@]1(O)O[C@]1([H])C[C@@]3(C=O)C(CC[C@]4([H])C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C[C@@]1([H])O2
InChIInChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17?,18-,19?,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
InChIKeyOWPWFVVPBYFKBG-YJUZHQNUSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
(3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde (CHEBI:182360) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
(3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-uran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Manual XrefsDatabases
22913350ChemSpider