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Monocrotaline N-Oxide

CAT: 0804-HY-N6828-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N6828-01Size:5 mg
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Description
Monocrotaline N-Oxide, a monocrotaline metabolite, leads to DNA adduct formation in vivo[1].
CAS Number
35337-98-5
UNSPSC
12352005
Hazard Statement
H300+H310+H330
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/monocrotaline-n-oxide.html
Purity
98.90
Solubility
10 mM in DMSO
Smiles
O=C(O[C@]1([H])CC[N+]2([O-])[C@]1([H])C(CO3)=CC2)[C@H](C)[C@](C)(O)[C@](C)(O)C3=O
Molecular Formula
C16H23NO7
Molecular Weight
341.36
Precautions
P260-P262-P264-P270-P271-P280-P284-P302+P352-P304+P340-P330-P361+P364-P403+P233-P405-P501
References & Citations
[1]Wang YP, et al. Metabolic activation of the tumorigenic pyrrolizidine alkaloid, monocrotaline, leading to DNA adduct formation in vivo. Cancer Lett. 2005 Aug 8;226 (1) :27-35.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Monocrotaline N-Oxide
CAS Number35337-98-5
PubChem CID21586627
IUPAC Name(1R,4R,5R,6R,16R)-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
Molecular FormulaC16H23NO7
Molecular Weight341.36
XLogP-1.3
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity620
SMILES
C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]
InChI
InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1
InChIKey
LHVAZUAALQTANZ-ANYXPJNNSA-N
Chemical Structure
2D Structure
2D structure of Monocrotaline N-Oxide
CAS: 35337-98-5
CID: 21586627
Formula: C16H23NO7
MW: 341.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.36
XLogP3-1.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass341.14745207
Monoisotopic Mass341.14745207
Topological Polar Surface Area111 Ų
Heavy Atom Count24
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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