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CHEBI:187362 - 3-Hydroxyvecuronium

Default Structure
ChEBI IDCHEBI:187362
ChEBI Name3-Hydroxyvecuronium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H55N2O3
Net Charge+1
Average Mass515.803
Monoisotopic Mass515.42072
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@]([H])([N+]5(C)CCCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCCCC1)[C@@H](O)C2
InChIInChI=1S/C32H55N2O3/c1-22(35)37-30-28(34(4)17-9-6-10-18-34)20-26-24-12-11-23-19-29(36)27(33-15-7-5-8-16-33)21-32(23,3)25(24)13-14-31(26,30)2/h23-30,36H,5-21H2,1-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyKHTHYBVBGJQSIO-OOJCLDBCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxyvecuronium (CHEBI:187362) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Manual XrefsDatabases
10023576ChemSpider
Registry NumbersSources
CAS:74041-85-3ChemIDplus