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5-Hydroxygeniposidic acid

CAT: 0013-GTR19277944-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277944-05Size:5 mg
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Description
5-Hydroxygeniposidic acid is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
29781-29-1
Smiles
[H][C@]12[C@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) OC=C (C (O) =O) [C@@]1 (O) CC=C2CO
Molecular Formula
C16H22O11
Molecular Weight
390.34
Notes
For research use only.

Chemical Information

Theveside

Theveside has been reported in Lippia alba, Lippia javanica, and other organisms with data available.

CAS Number29781-29-1
PubChem CID25085768
IUPAC Name(1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC16H22O11
Molecular Weight390.34
XLogP-3.2
Topological Polar Surface Area186
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity646
SMILES
C1C=C([C@@H]2[C@]1(C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)O)CO
InChI
InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10-,11+,12-,14+,15+,16+/m1/s1
InChIKey
KKGHSVKNCUMEEN-XKUHUSTMSA-N
Chemical Structure
2D Structure
2D structure of Theveside
CAS: 29781-29-1
CID: 25085768
Formula: C16H22O11
MW: 390.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.34
XLogP3-3.2
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
Complexity646
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

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