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Heliotrine N-oxide

CAT: 0804-HY-133590Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-133590Size:1 Each
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Description
Heliotrine N-oxide is the corresponding PA (pyrrolizidine alkaloid) N-oxide of Heliotrine. Heliotrine N-oxide leads to the formation of pyrrolic DNA adducts and potential initiation of PA-induced liver tumors in vivo[1].
CAS Number
6209-65-0
UNSPSC
12352005
Hazard Statement
H300+H310+H330
Target
DNA Alkylator/Crosslinker
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/heliotrine-n-oxide.html
Solubility
10 mM in DMSO
Smiles
[O-][N+]1(CC[C@@H]2O)[C@]2([H])C(COC([C@@](C(C)C)(O)[C@@H](C)OC)=O)=CC1
Molecular Formula
C16H27NO6
Molecular Weight
329.39
Precautions
P260-P262-P264-P270-P271-P280-P284-P302+P352-P304+P340-P330-P361+P364-P403+P233-P405-P501
References & Citations
[1]Xiaobo He, et al. Pyrrolizidine alkaloid-derived DNA adducts are common toxicological biomarkers of pyrrolizidine alkaloid N-oxides. J Food Drug Anal. 2017 Oct;25 (4) :984-991.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Heliotrine, N-oxide

Heliotrine n-oxide is a citraconoyl group.

CAS Number6209-65-0
PubChem CID5355258
IUPAC Name[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
Molecular FormulaC16H27NO6
Molecular Weight329.39
XLogP-0.5
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity493
SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
InChI
InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
InChIKey
QSTHEUSPIBEICI-MCAMCBDESA-N
Chemical Structure
2D Structure
2D structure of Heliotrine, N-oxide
CAS: 6209-65-0
CID: 5355258
Formula: C16H27NO6
MW: 329.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.39
XLogP3-0.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass329.18383758
Monoisotopic Mass329.18383758
Topological Polar Surface Area94.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity493
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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