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Monotropein

CAT: 0926-FM65578-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FM65578-02Size:10 mg
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CAS Number
5945-50-6
MDL Number
MFCD00238650
Smiles
C1=C[C@@] ([C@@H]2[C@H]1C (=CO[C@H]2O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) O) C (=O) O) (CO) O
Molecular Formula
C16H22O11
Molecular Weight
390.34 g/mol
Controlled
No

Chemical Information

Monotropein

Monotropein is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a monocarboxylic acid, a cyclopentapyran, an iridoid monoterpenoid and a monosaccharide derivative.

CAS Number5945-50-6
PubChem CID73466
IUPAC Name(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC16H22O11
Molecular Weight390.34
XLogP-3.1
Topological Polar Surface Area186
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity634
SMILES
C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O
InChI
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
InChIKey
HPWWQPXTUDMRBI-NJPMDSMTSA-N
Chemical Structure
2D Structure
2D structure of Monotropein
CAS: 5945-50-6
CID: 73466
Formula: C16H22O11
MW: 390.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.34
XLogP3-3.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass390.11621151
Monoisotopic Mass390.11621151
Topological Polar Surface Area186 Ų
Heavy Atom Count27
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3840497-01Monotropein
A14650-25Monotropein 25mg
A14650-20Monotropein 20mg
A14650-10Monotropein 10mg
HY-N0648RMonotropein (Standard)
371696Monotropein discontinued
A14650-5Monotropein 5mg
A14650-10mM-DMonotropein 10mM * 1mL in DMSO

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