chempirical

Salvianolic acid B

C36H30O16CAS 115939-25-8718.62 g/mol

Open in Covalent MOL file
OOHOOHOHOOOHOHHOOOHOHOOOH
AlkeneCarboxylic acidEsterEtherPhenol

Properties

Molecular formula
C36H30O16
Molar mass
718.62 g/mol
Exact mass
718.1534 Da
Melting point
above 250 °C
logP
3.33Crippen estimate
Polar surface area
278.0 Ų
H-bond donors / acceptors
9 / 14
Rotatable bonds
12
Stereocentres
S, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
115939-25-8
SMILES
O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey
SNKFFCBZYFGCQN-VWUOOIFGSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 3-Benzofurancarboxylic acid, 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-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-
  • 3-Benzofurancarboxylic acid, 4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, [2S-[2α,3β(S*),4[E(S*)]]]-
  • 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-
  • Lithospermic acid B
  • Dan shen suan B
  • Danfensuan B
  • ZINC 49538628
  • Lithospermate B
  • Salvianolate

Work with Salvianolic acid B

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(+)-Lithospermic acid28831-65-489 % similar Rosmarinic acid20283-92-559 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-559 % similar Salvianolic acid96574-01-555 % similar Salvianolicacid C115841-09-353 % similar Chicoric acid6537-80-041 % similar (-)-Chicoric acid70831-56-041 % similar Caftaric acid67879-58-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Salvianolic acid B121521-90-2 Salvianolic acid Y1638738-76-7

Elsewhere

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