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1976-27-8 | 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]-, inner salt
CAS No: 1976-27-8 Catalog No: AG002AXG MDL No:
Product Description
Catalog Number:
AG002AXG
Chemical Name:
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]-, inner salt
CAS Number:
1976-27-8
IUPAC Name:
3-octadecanoyloxy-4-(trimethylazaniumyl)butanoate
InChI:
InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3
InChI Key:
FNPHNLNTJNMAEE-UHFFFAOYSA-N
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.366g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.67g/mol
Monoisotopic Mass:
427.366g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
Literature
| Title | Journal |
|---|---|
| Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics. | Scientific reports 20180101 |
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