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Secologanin

CAT: 0024-sc-229289Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-229289Size:5 mg
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CAS Number
19351-63-4

Chemical Information

Secologanin

(-)-secologanin is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is an aldehyde, a beta-D-glucoside, a methyl ester, a member of pyrans, a secoiridoid glycoside and an enoate ester.

CAS Number19351-63-4
PubChem CID161276
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular FormulaC17H24O10
Molecular Weight388.4
XLogP-1.6
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity576
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
InChIKey
CSKKDSFETGLMSB-NRZPKYKESA-N
Chemical Structure
2D Structure
2D structure of Secologanin
CAS: 19351-63-4
CID: 161276
Formula: C17H24O10
MW: 388.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP3-1.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass388.13694696
Monoisotopic Mass388.13694696
Topological Polar Surface Area152 Ų
Heavy Atom Count27
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-125598-01Secologanin
JH194081(-) -secologanin
MBS5763088Secologanin dimethyl acetal
CDA98807-01Secologanin acetal

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