1.02019-10-15 23:03:24 UTC2019-10-15 23:03:24 UTCFDB093680Curcumin glucuronideC27H28O12544.509544.158076342(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acid[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1BNSAVBGHRVFVNN-XSCLDSQRSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.Alpha amino acids and derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic heteropolycyclic compounds2,5-dioxopiperazinesAzacyclic compoundsCarbonyl compoundsHydrocarbon derivativesLactamsN-alkylpiperazinesOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsPyrrolidinesSecondary carboxylic acid amidesTertiary carboxylic acid amides1,4-diazinane2,5-dioxopiperazineAliphatic heteropolycyclic compoundAlpha-amino acid or derivativesAzacycleCarbonyl groupCarboxamide groupDioxopiperazineHydrocarbon derivativeLactamN-alkylpiperazineOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPiperazinePyrrolidineSecondary carboxylic acid amideTertiary carboxylic acid amidepiperazinonelogp2.07logs-3.75solubility9.71e-02 g/llogp2.18pka_strongest_acidic3.15pka_strongest_basic-3.7iupac(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acidaverage_mass544.509mono_mass544.158076342smiles[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1formulaC27H28O12inchiInChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1inchikeyBNSAVBGHRVFVNN-XSCLDSQRSA-Npolar_surface_area189.28refractivity135.82polarizability54.1rotatable_bond_count11acceptor_count12donor_count5physiological_charge-1formal_charge0Specdb::CMs281569Specdb::CMs290247Specdb::CMs290248Specdb::CMs290249Specdb::CMs290250Specdb::CMs290251Specdb::CMs290252Specdb::CMs290253Specdb::CMs290254Specdb::CMs290255Specdb::CMs290256Specdb::CMs290257Specdb::CMs290258Specdb::CMs290259Specdb::CMs290260Specdb::CMs290261Specdb::CMs290262Specdb::CMs290263Specdb::CMs290264Specdb::CMs290265Specdb::CMs290266Specdb::CMs290267Specdb::CMs290268Specdb::CMs290269Specdb::CMs290270Specdb::MsMs241228Specdb::MsMs241229Specdb::MsMs241230Specdb::MsMs243283Specdb::MsMs243284Specdb::MsMs243285Specdb::MsMs2399409Specdb::MsMs2399410Specdb::MsMs2399411Specdb::MsMs2536274Specdb::MsMs2536275Specdb::MsMs2536276FOBI:030610