chempirical

Carminic acid

C22H20O13CAS 1260-17-9492.39 g/mol

Open in Covalent MOL file
OOHHOOOHOOHOHOHHOOHHOO
AlcoholCarboxylic acidEtherKetonePhenol

Properties

Molecular formula
C22H20O13
Molar mass
492.39 g/mol
Exact mass
492.0904 Da
Melting point
136 °C (decomposes)
pKa
2.81, 5.43, 8.1
Water solubility
1.3 g/L (25 °C)
logP
-1.19Crippen estimate
Polar surface area
242.5 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
3
Stereocentres
S, R, S, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 90 ECHA notifiers. Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1260-17-9
SMILES
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey
DGQLVPJVXFOQEV-JNVSTXMASA-N
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1

Weigh it out

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

Names and synonyms

19 names · show all
  • 2-Anthracenecarboxylic acid, 7-β-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-
  • 2-Anthroic acid, 7-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-
  • 7-β-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid
  • C.I. Natural red 4
  • E 120
  • C.I. 75470
  • Natural red 4
  • E 120 (Dye)
  • Sun red 1
  • Sun red no. 1
  • San red 1
  • San-ei gen san red 1
  • NSC 326224
  • Carmine 5297
  • Cochineal red PWD
  • Natural red 2180
  • Creasperse carmine CP 057
  • Carmine cochineal
  • Carmine red E 120

Work with Carminic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Carmine1390-65-4Diastereomer

Similar compounds

Emodin 8-O-β-D-glucopyranoside23313-21-546 % similar Emodin 1-O-beta-D-glucoside38840-23-246 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-645 % similar Bergenin477-90-744 % similar Physcion 1-O-beta-D-glucoside26296-54-844 % similar Sennoside B128-57-442 % similar 3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-342 % similar Sennoside A81-27-642 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia