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Chemical structure of Monocrotaline N-Oxide

GC36647

Monocrotaline N-Oxide

Also known as 5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

Monocrotaline N-Oxide, a monocrotaline metabolite, leads to DNA adduct formation in vivo

ChemicalCAS35337-98-5MW341.36FormulaC16H23NO7
CAS number
35337-98-5
Molecular weight
341.36
Formula
C16H23NO7
Solubility
Soluble in DMSO
InChIKey
LHVAZUAALQTANZ-UHFFFAOYSA-N
Catalogue number
GC36647
Brand
GLPBIO
Computed properties PubChem CID 197173 · XLogP -1.3 · TPSA 111 Ų · H-bond donors 2
XLogP
-1.3
TPSA
111 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
0
Heavy atoms
24

SMILES CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

Computed descriptors from PubChem (CID 197173), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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