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CHEBI:177502 - trodusquemine

ChEBI IDCHEBI:177502
ChEBI Nametrodusquemine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H72N4O5S
Net Charge0
Average Mass685.073
Monoisotopic Mass684.52234
SMILES[H][C@]12C[C@@H](NCCCNCCCCNCCCN)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
InChIKeyWUJVPODXELZABP-FWJXURDUSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
trodusquemine (CHEBI:177502) is a bile acid (CHEBI:3098)
IUPAC Name 
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulate
Manual XrefsDatabases
DB06333DrugBank
8093615ChemSpider
D06252KEGG DRUG
Registry NumbersSources
CAS:186139-09-3ChemIDplus