CHEBI:231022 - Dhesn

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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 Dhesn
ChEBI ID CHEBI:231022
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H39N5O5
Net Charge 0
Average Mass 549.672
Monoisotopic Mass 549.29512
InChI InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1
InChIKey XWMMZDZUHSYSPU-ZADNKJPOSA-N
SMILES O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)CC(C)C)C(=O)[C@@]1(NC(=O)[C@@H]4C[C@H]5[C@H](N(C4)C)CC=6C7=C5C=CC=C7NC6)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing Dhesn (CHEBI:231022) is a ergoline alkaloid (CHEBI:60529)
IUPAC Name
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual Xref Database
2318483 ChemSpider
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