CHEBI:172093 - 17-Desacetyl-rocuronium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 17-Desacetyl-rocuronium
ChEBI ID CHEBI:172093
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H51N2O3.Br
Net Charge 0
Average Mass 567.653
Monoisotopic Mass 566.30831
InChI InChI=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
InChIKey KJLODZNGZVUFDC-DSBFZBMTSA-M
SMILES [Br-].O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)[C@@H](N5CCOCC5)C4)[H])C)(CC2)[H])[H])(C[C@@]1([N+]6(CCCC6)CC=C)[H])[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). See: MetaboLights Study
Roles Classification
Biological Role(s): androgen
A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
158769 ChemSpider
HMDB0060709 HMDB
View more database links
Registry Number Type Source
119302-86-2 CAS Registry Number ChemIDplus