1.02010-04-08 22:08:34 UTC2018-05-28 23:23:36 UTCFDB009423Fd&c red no. 40, aluminum lakeIt is used as a food additive .C14H13N5O5S2395.414395.035809931(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidomnicef977154-53-2[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=OInChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1RTXOFQZKPXMALH-GHXIOONMSA-N belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.CephalosporinsOrganic compoundsOrganoheterocyclic compoundsLactamsBeta lactamsAromatic heteropolycyclic compounds1,3-thiazines2,4-disubstituted thiazoles2-amino-1,3-thiazolesAmino acidsAzacyclic compoundsAzetidinesCarbonyl compoundsCarboxylic acidsDialkylthioethersHeteroaromatic compoundsHydrocarbon derivativesKetoximesMonocarboxylic acids and derivativesN-acyl-alpha amino acids and derivativesOrganic oxidesOrganopnictogen compoundsPrimary aminesSecondary carboxylic acid amidesTertiary carboxylic acid amidesThiohemiaminal derivatives1,3-thiazol-2-amine2,4-disubstituted 1,3-thiazoleAlpha-amino acid or derivativesAmineAmino acidAmino acid or derivativesAromatic heteropolycyclic compoundAzacycleAzetidineAzoleCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeCephalosporinDialkylthioetherHemithioaminalHeteroaromatic compoundHydrocarbon derivativeKetoximeMeta-thiazineMonocarboxylic acid or derivativesN-acyl-alpha amino acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPrimary amineSecondary carboxylic acid amideTertiary carboxylic acid amideThiazoleThioethercephalosporinketoximelogp0.02logs-3.65solubility8.78e-02 g/llogp-1.7pka_strongest_acidic1.74pka_strongest_basic7.45iupac(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidaverage_mass395.414mono_mass395.035809931smiles[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=OformulaC14H13N5O5S2inchiInChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1inchikeyRTXOFQZKPXMALH-GHXIOONMSA-Npolar_surface_area158.21refractivity94.34polarizability36.12rotatable_bond_count5acceptor_count8donor_count4physiological_charge-1formal_charge0Specdb::CMs17139Specdb::CMs40400Specdb::CMs156584Specdb::NmrOneD101398Specdb::NmrOneD101399Specdb::NmrOneD101400Specdb::NmrOneD101401Specdb::NmrOneD101402Specdb::NmrOneD101403Specdb::NmrOneD101404Specdb::NmrOneD101405Specdb::NmrOneD101406Specdb::NmrOneD101407Specdb::NmrOneD101408Specdb::NmrOneD101409Specdb::NmrOneD101410Specdb::NmrOneD101411Specdb::NmrOneD101412Specdb::NmrOneD101413Specdb::NmrOneD101414Specdb::NmrOneD101415Specdb::NmrOneD101416Specdb::NmrOneD101417Specdb::MsMs52215Specdb::MsMs52216Specdb::MsMs52217Specdb::MsMs125439Specdb::MsMs125440Specdb::MsMs125441Specdb::MsMs374241Specdb::MsMs450684Specdb::MsMs2248691Specdb::MsMs2249707Specdb::MsMs2351041Specdb::MsMs2351042Specdb::MsMs2351043Specdb::MsMs2583920Specdb::MsMs2583921Specdb::MsMs2583922