EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:192150 - Balagyptin

ChEBI IDCHEBI:192150
ChEBI NameBalagyptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H64O16
Net Charge0
Average Mass788.925
Monoisotopic Mass788.41944
SMILES[H][C@]1([C@@H](C)O)[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1
InChIKeyDHEBGTQGALZORI-SVEVFTHBSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Balagyptin (CHEBI:192150) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17S)-16-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol