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Salvianolic acid B

CAT: 1410-M10551-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M10551-01Size:5 mg
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Description
Salvianolic acid B is an active pharmaceutical compound present in Salvia miltiorrhiza, exerts a neuroprotective effect in animal models of brain and spinal cord injury.
CAS Number
115939-25-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
718.59
Molecular Formula
C36H30O16
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

(2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-YL]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid has been reported in Salvia miltiorrhiza, Canna indica, and other organisms with data available.

CAS Number115939-25-8
PubChem CID11629084
IUPAC Name(2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Molecular FormulaC36H30O16
Molecular Weight718.6
XLogP4
Topological Polar Surface Area278
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count52
Formal Charge0
Complexity1290
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31-,32+/m1/s1
InChIKey
SNKFFCBZYFGCQN-PDVBOLEISA-N
Chemical Structure
2D Structure
2D structure of (2R)-2-{[(2E)-3-[(2R,3R)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-YL]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
CAS: 115939-25-8
CID: 11629084
Formula: C36H30O16
MW: 718.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight718.6
XLogP34
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass718.15338487
Monoisotopic Mass718.15338487
Topological Polar Surface Area278 Ų
Heavy Atom Count52
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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