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Salvianolic Acid B

CAT: 0572-TRC-S100820-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S100820-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121521-90-2
Synonyms
(2S,3S)-4-[(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester; [2S-[2α,3β(S*),4[E(S*)]]]-4-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester; Dan Shen Suan B; Danfensuan B; Lithospermate B; Lithospermic acid B; Salvianolic acid B; ZINC 49538628
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)O)c23)c5ccc(O)c(O)c5
Molecular Formula
C36 H30 O16
Molecular Weight
718.61
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
Additionnal Information
IUPAC name: (2R)-2-[(E)-3-[(2S,3S)-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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Salvianolic Acid B

Salvianolic acid B is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza. It has a role as an antioxidant, an antidepressant, a hypoglycemic agent, an antineoplastic agent, a hepatoprotective agent, an osteogenesis regulator, a neuroprotective agent, an anti-inflammatory agent, an apoptosis inducer, a plant metabolite, a cardioprotective agent and an autophagy inhibitor. It is a polyphenol, a member of catechols, a dicarboxylic acid, a member of 1-benzofurans and an enoate ester.

CAS Number121521-90-2
PubChem CID6451084
IUPAC Name(2R)-2-[(E)-3-[(2S,3S)-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-VWUOOIFGSA-N
Chemical Structure
2D Structure
2D structure of Salvianolic Acid B
CAS: 121521-90-2
CID: 6451084
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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