2-Oxo-3-hydroxy-LSD

Synonyms: 2-Oxo-3-hydroxy-LSD, "2,3-Dihydro-3-hydroxy-2-oxo Lysergide", "2-Oxo-3-hydroxy Lysergic Acid Diethylamide", "2-Oxo-3-hydroxy-lysergide", "N,N-Diethyl-2,3-dihydro-3-hydroxy-2-oxo-lysergamide", "Lysergamide, N,N-diethyl-2,3-dihydro-3-hydroxy-2-oxo-", "(8beta)-9,10-Didehydro-N,N-diethyl-2,3-dihydro-3-hydroxy-6-methyl-2-oxoergoline-8-carboxamide", "(8", "A)-9,10-Didehydro-N,N-diethyl-2,3-dihydro-3-hydroxy-6-methyl-2-oxoergoline-8-carboxamide"

Source: 2-Oxo-3-hydroxy-LSD is a metabolite of LSD.

Identifiers:

IUPAC Name: (6aR,9R)-N,N-diethyl-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CAS Number: 111295-09-1
PubChem ID: 10155149
InChiKey: YSZSHHCNLVHCNV-VRORWYBRSA-N
Canonical SMILES: CCN(CC)C(=O)C1CN(C2CC3(C4=C(C2=C1)C=CC=C4NC3=O)O)C

Structural Properties:

Molecular Formula: C₂₀H₂₅N₃O₃
Molecular Weight: 355,400

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 4
Number of atoms different from hydrogen: 26

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2D structure (.sdf)
3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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2D-structure

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