AG00811R

121521-90-2 | Salvianolic acid B

AG00811R

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CAS Number	121521-90-2
Catalog Number	AG00811R(AGN-PC-0PFMK7)
Chemical Name	Salvianolic acid B
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
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
InChI Key	SNKFFCBZYFGCQN-PDVBOLEISA-N
MDL Number	MFCD07779133
Molecular Formula	C36H30O16
Molecular Weight	718.6138
SMILES	O=C(O)[C@H](OC([C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)OC3=C(O)C=CC(/C=C/C(O[C@@H](C(O)=O)CC4=CC=C(O)C(O)=C4)=O)=C13)=O)CC5=CC=C(O)C(O)=C5
Synonyms	salvianolic acid B, Salvianolic acid B, Salvianic acid B, 115939-25-8, 121521-90-2, Lithospermic acid B, Lithospermate B, Salvianolicacid B, MFCD07779133, Salcianolic acid B, Salvianolic-acid-B, AK-72838, C36H30O16, PubChem13035, CHEMBL3747259, CHEBI:134301, (R)-2-(((2R,3R)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid, ZINC49538629, AKOS015920258, BR-72838, S609, ST2402593, 939S258, (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, (R)-2-(((2R,3R)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic aci, (R)-2-((2R,3R)-4-((E)-3-((R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-enyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid, Danfensuan B, Mangiferin, Dan Shen Suan B, UNII-C1GQ844199, 4-N-Boc-4-N-methyl-aminopiperidine, ACN-035348, C36-H30-O16, CID11629084, C076944, (2R-(2alpha,3beta(R*),4(E(R*))))-3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl) 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylate, 3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl) 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylate (2S-(2alpha,3beta(S*),4(E(S*))))-, 4773-96-0,

Complexity	1290
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	1
Exact Mass	718.153g/mol
Formal Charge	0
Heavy Atom Count	52
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	718.62g/mol
Monoisotopic Mass	718.153g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	278A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number