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secoxyloganin

CAS No.:
58822-47-2
Catalog Number:
AG00EGW0
Molecular Formula:
C17H24O11
Molecular Weight:
404.3659
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Product Description
Catalog Number:
AG00EGW0
Chemical Name:
secoxyloganin
CAS Number:
58822-47-2
Molecular Formula:
C17H24O11
Molecular Weight:
404.3659
MDL Number:
MFCD20260822
IUPAC Name:
2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
InChI:
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
InChI Key:
MQLSOVRLZHTATK-PEYNGXJCSA-N
SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
618  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
404.132g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
404.368g/mol
Monoisotopic Mass:
404.132g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6  
Literature
Title Journal
Allergy-preventive effects of chlorogenic acid and iridoid derivatives from flower buds of Lonicera japonica. Biological & pharmaceutical bulletin 20110101
Simultaneous quantification of seven bioactive components in Caulis Lonicerae Japonicae by high performance liquid chromatography. Biomedical chromatography : BMC 20070601
seco-iridoids from Calycophyllum spruceanum (Rubiaceae). Phytochemistry 20030901
Properties