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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:09:46 UTC
Update Date2021-01-04 21:29:02 UTC
HMDB IDHMDB0059912
Secondary Accession Numbers
  • HMDB59912
Metabolite Identification
Common NameIndigo Carmine
DescriptionIndigo carmine, also known as C.I. Pigment Blue 63, or indigo blue, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indigo carmine is an indigo derivative that is produced by sulfonation of indigo, which makes the compound water soluble (up to 10 g/L). Indigo carmine exists as a bright purple solid and is an extremely weak basic (essentially neutral) compound (based on its pKa). It is approved for use as a food colorant in the U.S and E.U. It is also used as a medical dye. In obstetric surgery, indigo carmine solutions are sometimes employed to detect amniotic fluid leaks. In urologic surgery, intravenous injection of indigo carmine is often used to highlight portions of the urinary tract. The dye is filtered rapidly by the kidneys from the blood, and colors the urine blue. This enables structures of the urinary tract to be seen in the surgical field and demonstrates if there is a leak. A frequently encountered cardiovascular effect of intravenous indigo carmine administration is temporary alpha-receptor stimulation. Skin discoloration may occur at high doses. According to one study, the primary action of indigo carmine appears to be at the level of nitric oxide generation and/or its release from the endothelium. In addition to this, indigo carmine appears to inhibit vascular smooth muscle guanylyl cyclase. Therefore, indigo carmine may increase blood pressure by interfering with these nitric oxide-mediated vasodilatory mechanisms. Moreover, incubation of isotopically labeled indigo carmine with intestinal contents of rats for 48 h suggested that isatin-5-sulphonic acid and 5-sulphoanthranilic acid may possibly be metabolites formed by intestinal bacterial metabolism of the drug.
Structure
Data?1563865990
Synonyms
ValueSource
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acidChEBI
Indigo carmine free acidChEBI
Indigo-5,5'-disulfonic acidChEBI
IndigotindisulfonateChEBI
Indigotindisulfonic acidChEBI
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonateGenerator
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonic acidGenerator
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonateGenerator
Indigo-5,5'-disulfonateGenerator
Indigo-5,5'-disulphonateGenerator
Indigo-5,5'-disulphonic acidGenerator
IndigotindisulphonateGenerator
Indigotindisulphonic acidGenerator
Indigo blueHMDB
IndigoHMDB
(delta-2,2'-Biindole)-3,3'-dioneHMDB
Carmine, indigoHMDB
Indigo disulfonateHMDB
Soluble indigo blueHMDB
IndigotinHMDB
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3- oxoindoline-5-sulphonic acidHMDB
D And C blue no. 6HMDB
Disulfonate, indigoHMDB
FD And C blue no. 2HMDB
Indigo blue, solubleHMDB
Indigotindisulfonate sodiumHMDB
indigo CarmineMeSH, HMDB
Chemical FormulaC16H10N2O8S2
Average Molecular Weight422.389
Monoisotopic Molecular Weight421.987856686
IUPAC Name(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid
Traditional Name(E)-3,3'-dioxo-1H,1'H-[2,2'-biindolylidene]-5,5'-disulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1
InChI Identifier
InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+
InChI KeyCFZXDJWFRVEWSR-BUHFOSPRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Arylsulfonic acid or derivatives
  • Dihydroindole
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Vinylogous amide
  • Ketone
  • Secondary amine
  • Enamine
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP10(-0.94) g/LALOGPS
logP10(1.01) g/LChemAxon
logS10(-3.6) g/LALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area166.94 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.29 m³·mol⁻¹ChemAxon
Polarizability39.65 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Indigo CarmineOS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C16199.4Standard polar33892256
Indigo CarmineOS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C12843.2Standard non polar33892256
Indigo CarmineOS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C14700.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indigo Carmine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C14157.8Semi standard non polar33892256
Indigo Carmine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C13967.2Standard non polar33892256
Indigo Carmine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C17756.5Standard polar33892256
Indigo Carmine,1TMS,isomer #2C[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C214061.7Semi standard non polar33892256
Indigo Carmine,1TMS,isomer #2C[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C213982.4Standard non polar33892256
Indigo Carmine,1TMS,isomer #2C[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C217000.4Standard polar33892256
Indigo Carmine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4C3=O)C(=O)C2=C14146.7Semi standard non polar33892256
Indigo Carmine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4C3=O)C(=O)C2=C14023.6Standard non polar33892256
Indigo Carmine,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4C3=O)C(=O)C2=C17210.3Standard polar33892256
Indigo Carmine,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C)C(=O)C2=C13916.4Semi standard non polar33892256
Indigo Carmine,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C)C(=O)C2=C14036.4Standard non polar33892256
Indigo Carmine,2TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C)C(=O)C2=C16404.7Standard polar33892256
Indigo Carmine,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C3914.1Semi standard non polar33892256
Indigo Carmine,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C4038.9Standard non polar33892256
Indigo Carmine,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C6394.2Standard polar33892256
Indigo Carmine,2TMS,isomer #4C[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C213920.5Semi standard non polar33892256
Indigo Carmine,2TMS,isomer #4C[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C214016.5Standard non polar33892256
Indigo Carmine,2TMS,isomer #4C[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C215624.5Standard polar33892256
Indigo Carmine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C4N3[Si](C)(C)C)C(=O)C2=C13740.6Semi standard non polar33892256
Indigo Carmine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C4N3[Si](C)(C)C)C(=O)C2=C14128.5Standard non polar33892256
Indigo Carmine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C4N3[Si](C)(C)C)C(=O)C2=C15975.8Standard polar33892256
Indigo Carmine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C3840.4Semi standard non polar33892256
Indigo Carmine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C4115.4Standard non polar33892256
Indigo Carmine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C5155.1Standard polar33892256
Indigo Carmine,4TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C3789.8Semi standard non polar33892256
Indigo Carmine,4TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C4234.7Standard non polar33892256
Indigo Carmine,4TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N1[Si](C)(C)C)N2[Si](C)(C)C4842.7Standard polar33892256
Indigo Carmine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C14397.0Semi standard non polar33892256
Indigo Carmine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C14211.0Standard non polar33892256
Indigo Carmine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O)C=C4C3=O)C(=O)C2=C17671.7Standard polar33892256
Indigo Carmine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C214350.1Semi standard non polar33892256
Indigo Carmine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C214184.3Standard non polar33892256
Indigo Carmine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1/C(=C2/NC3=CC=C(S(=O)(=O)O)C=C3C2=O)C(=O)C2=CC(S(=O)(=O)O)=CC=C216781.5Standard polar33892256
Indigo Carmine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4C3=O)C(=O)C2=C14621.7Semi standard non polar33892256
Indigo Carmine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4C3=O)C(=O)C2=C14553.7Standard non polar33892256
Indigo Carmine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3/NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4C3=O)C(=O)C2=C17160.8Standard polar33892256
Indigo Carmine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C14465.6Semi standard non polar33892256
Indigo Carmine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C14497.3Standard non polar33892256
Indigo Carmine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C16221.9Standard polar33892256
Indigo Carmine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C(C)(C)C4465.8Semi standard non polar33892256
Indigo Carmine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C(C)(C)C4500.8Standard non polar33892256
Indigo Carmine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1\NC3=CC=C(S(=O)(=O)O)C=C3C1=O)N2[Si](C)(C)C(C)(C)C6207.1Standard polar33892256
Indigo Carmine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C214542.1Semi standard non polar33892256
Indigo Carmine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C214428.7Standard non polar33892256
Indigo Carmine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1/C(=C2\C(=O)C3=CC(S(=O)(=O)O)=CC=C3N2[Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)O)=CC=C215389.6Standard polar33892256
Indigo Carmine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C14595.6Semi standard non polar33892256
Indigo Carmine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C14875.9Standard non polar33892256
Indigo Carmine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2N/C(=C3\C(=O)C4=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4N3[Si](C)(C)C(C)(C)C)C(=O)C2=C15814.5Standard polar33892256
Indigo Carmine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C4621.4Semi standard non polar33892256
Indigo Carmine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C4812.0Standard non polar33892256
Indigo Carmine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C5032.5Standard polar33892256
Indigo Carmine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C4738.2Semi standard non polar33892256
Indigo Carmine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C5220.7Standard non polar33892256
Indigo Carmine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(=C1)C(=O)/C(=C1/C(=O)C3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N1[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C4818.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Blue 63 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2749500000-b7042c12e11418d210152017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Blue 63 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Blue 63 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 10V, Positive-QTOFsplash10-00di-0000900000-89f2c2f53b28e59acf742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 20V, Positive-QTOFsplash10-00dl-0027900000-c2c2a2e9e311e0feddd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 40V, Positive-QTOFsplash10-03fr-0196000000-f4880a3747eaf442484e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 10V, Negative-QTOFsplash10-00di-0000900000-fe6eb7fd27b8a2dc7f5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 20V, Negative-QTOFsplash10-00di-2021900000-791a8c28c1e7d0e8afa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 40V, Negative-QTOFsplash10-001i-9011000000-cc798298986c0c2834222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 10V, Positive-QTOFsplash10-00di-0000900000-0e8ef1c067d34847e6ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 20V, Positive-QTOFsplash10-0w90-0040900000-a8583f2fc19fed1147732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 40V, Positive-QTOFsplash10-0459-0494000000-e16ae6e2b829c58ccb6a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 10V, Negative-QTOFsplash10-00di-0020900000-b512a7deb96bf33b61ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 20V, Negative-QTOFsplash10-00di-0010900000-ea73187868f67cd3d3e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indigo Carmine 40V, Negative-QTOFsplash10-001i-9310000000-99a09e8e374d610b70522021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11577
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4445584
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndigo_carmine
METLIN IDNot Available
PubChem Compound5282430
PDB IDNot Available
ChEBI ID90117
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .