1.0 2019-10-15 23:03:24 UTC 2019-10-15 23:03:24 UTC FDB093680 Curcumin glucuronide C27H28O12 544.509 544.158076342 (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=C1 InChI=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/s1 BNSAVBGHRVFVNN-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 derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteropolycyclic compounds 2,5-dioxopiperazines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams N-alkylpiperazines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Tertiary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Dioxopiperazine Hydrocarbon derivative Lactam N-alkylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide piperazinone logp 2.07 ALOGPS logs -3.75 ALOGPS solubility 9.71e-02 g/l ALOGPS logp 2.18 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (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 ChemAxon average_mass 544.509 ChemAxon mono_mass 544.158076342 ChemAxon smiles [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=C1 ChemAxon formula C27H28O12 ChemAxon inchi InChI=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/s1 ChemAxon inchikey BNSAVBGHRVFVNN-XSCLDSQRSA-N ChemAxon polar_surface_area 189.28 ChemAxon refractivity 135.82 ChemAxon polarizability 54.1 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 281569 Specdb::CMs 290247 Specdb::CMs 290248 Specdb::CMs 290249 Specdb::CMs 290250 Specdb::CMs 290251 Specdb::CMs 290252 Specdb::CMs 290253 Specdb::CMs 290254 Specdb::CMs 290255 Specdb::CMs 290256 Specdb::CMs 290257 Specdb::CMs 290258 Specdb::CMs 290259 Specdb::CMs 290260 Specdb::CMs 290261 Specdb::CMs 290262 Specdb::CMs 290263 Specdb::CMs 290264 Specdb::CMs 290265 Specdb::CMs 290266 Specdb::CMs 290267 Specdb::CMs 290268 Specdb::CMs 290269 Specdb::CMs 290270 Specdb::MsMs 241228 Specdb::MsMs 241229 Specdb::MsMs 241230 Specdb::MsMs 243283 Specdb::MsMs 243284 Specdb::MsMs 243285 Specdb::MsMs 2399409 Specdb::MsMs 2399410 Specdb::MsMs 2399411 Specdb::MsMs 2536274 Specdb::MsMs 2536275 Specdb::MsMs 2536276 FOBI:030610