Monotropein

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CAS Number

5945-50-6

Synonyms

Monotropeine

Purity

=98%

Smiles

[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O

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 Number	5945-50-6
PubChem CID	73466
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 Formula	C16H22O11
Molecular Weight	390.34
XLogP	-3.1
Topological Polar Surface Area	186
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	634

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

CAS: 5945-50-6

CID: 73466

Formula: C16H22O11

MW: 390.34

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	390.34
XLogP3	-3.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	390.11621151
Monoisotopic Mass	390.11621151
Topological Polar Surface Area	186 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	634
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS3840497-01	Monotropein
A14650-25	Monotropein 25mg
A14650-20	Monotropein 20mg
A14650-10	Monotropein 10mg
HY-N0648R	Monotropein (Standard)
371696	Monotropein discontinued
A14650-5	Monotropein 5mg
A14650-10mM-D	Monotropein 10mM * 1mL in DMSO

Monotropein

Chemical Information

Alternative Products

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