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CHEBI:172093 - 17-Desacetyl-rocuronium

ChEBI IDCHEBI:172093
ChEBI Name17-Desacetyl-rocuronium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaBr.C30H51N2O3
Net Charge0
Average Mass567.653
Monoisotopic Mass566.30831
SMILES[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](O)[C@@]([H])([N+]5(CC=C)CCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCOCC1)[C@@H](O)C2
InChIInChI=1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1
InChIKeyKJLODZNGZVUFDC-DSBFZBMTSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
Roles Classification
Biological Role:
androgen  A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors.
ChEBI Ontology
Outgoing Relation(s)
17-Desacetyl-rocuronium (CHEBI:172093) has role androgen (CHEBI:50113)
17-Desacetyl-rocuronium (CHEBI:172093) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;bromide
Manual XrefsDatabases
158769ChemSpider
HMDB0060709HMDB
Registry NumbersSources
CAS:119302-86-2ChemIDplus