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Betanin 50mg

CAT: 0628-A10132-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A10132-50Size:50 mg
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CAS Number
7659-95-2

Chemical Information

Betanin

betanin has been reported in Portulaca jacobseniana, Hylocereus polyrhizus, and other organisms with data available.

CAS Number7659-95-2
PubChem CID6540685
IUPAC Name(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Molecular FormulaC24H26N2O13
Molecular Weight550.5
XLogP-1.3
Topological Polar Surface Area247
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1060
SMILES
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChIKey
CTMLKIKAUFEMLE-FTNGGYTGSA-N
Chemical Structure
2D Structure
2D structure of Betanin
CAS: 7659-95-2
CID: 6540685
Formula: C24H26N2O13
MW: 550.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.5
XLogP3-1.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass550.14348889
Monoisotopic Mass550.14348889
Topological Polar Surface Area247 Ų
Heavy Atom Count39
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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