introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
IUPAC name: (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)Cc1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Topological polar surface area: 110.0
XLogP: 0.0
The molecule is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.
IUPAC name: 3-ethyl-7-propan-2-ylazulene-1-sulfonate
SMILES: CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2
SELFIES: [C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2]
InChI: InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1
Topological polar surface area: 65.6
XLogP: 3.5
The molecule is a GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate base of a GDP-beta-L-galactose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Topological polar surface area: 333.0
XLogP: -6.4
The molecule is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.
IUPAC name: 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][=C][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 155.0
XLogP: 1.2
The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCCCC)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4O)O[C@H]2C)O[C@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][#Branch1][N][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][O][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][#Branch1][O][C@H1][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][Ring1][O][O][C@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Ring2][=Branch1][=N][C]
InChI: InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)90-62-48(6)84-71(67(59(62)79)88-54(74)43-36-26-21-17-15-12-9-2)91-63-49(7)82-68-60(80)64(63)87-53(73)42-35-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-68)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1
Topological polar surface area: 280.0
XLogP: 14.7
The molecule is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group.
IUPAC name: 2-[(2,6-dichlorophenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILES: CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
SELFIES: [C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch2][Ring1][#C][C][C][=C][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)
Topological polar surface area: 53.4
XLogP: 5.5
The molecule is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent.
IUPAC name: (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-carbamoyloxy-6-[[(2R)-2-carboxy-2-[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-3-hydroxy-3-methyloxane-2-carboxylic acid
SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C/CO[C@H](COP(=O)(O)O[C@H]1O[C@H](C(=O)O)[C@@](C)(O)[C@H](OC(=N)O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C(O)=NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O)C(=O)O
SELFIES: [C][=C][Branch1][#C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C@H1][Branch2][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@H1][Ring1][#C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C@H1][Branch1][P][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1
Topological polar surface area: 602.0
XLogP: -0.7
The molecule is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.
IUPAC name: 6-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILES: Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
SELFIES: [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
Topological polar surface area: 102.0
XLogP: 2.7
The molecule is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid.
IUPAC name: (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1
Topological polar surface area: 138.0
XLogP: -1.9
The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.
IUPAC name: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES: CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][C][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][Ring1][S][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
Topological polar surface area: 58.9
XLogP: 5.8
The molecule is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
SMILES: C=CCO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][=C][C][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)15(26)13(24)11(34-17)7-33-19(18(27)28)5-10(36-37(29,30)31)14(25)16(35-19)9(23)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Topological polar surface area: 271.0
XLogP: -4.9
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.
IUPAC name: 8-chlorodibenzofuran-2,7-diol
SMILES: Oc1ccc2oc3cc(O)c(Cl)cc3c2c1
SELFIES: [O][C][=C][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H
Topological polar surface area: 53.6
XLogP: 3.6
The molecule is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.
IUPAC name: (1R)-1-phenylethanamine
SMILES: C[C@@H](N)c1ccccc1
SELFIES: [C][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
Topological polar surface area: 26.0
XLogP: 1.2
The molecule is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 202.0
XLogP: -3.5
The molecule is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-).
IUPAC name: N,N-dimethyltrithian-5-amine;oxalic acid
SMILES: CN(C)C1CSSSC1.O=C(O)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][S][S][S][C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
Topological polar surface area: 154.0
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-).
IUPAC name: (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
SELFIES: [C][C][N][C][C][N][Branch2][Ring2][S][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
Topological polar surface area: 182.0
XLogP: 0.5
The molecule is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: (5Z,8Z,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+
Topological polar surface area: 57.5
XLogP: 4.5
The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one.
IUPAC name: 6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILES: COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
Topological polar surface area: 103.0
XLogP: 1.0
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate.
IUPAC name: (3E)-3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)/C=C1/C=CC(O)CC1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/b6-5-
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-).
IUPAC name: 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
Topological polar surface area: 96.2
XLogP: 2.2
The molecule is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.
IUPAC name: 3,7-dihydropurine-6-thione
SMILES: Sc1ncnc2[nH]cnc12
SELFIES: [S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Topological polar surface area: 85.2
XLogP: 0.0
The molecule is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate.
IUPAC name: (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1
Topological polar surface area: 175.0
XLogP: -2.3
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound.
IUPAC name: (6aR,9S,9aR)-6a-methyl-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES: CCC(C)CC(C)/C=C(C)/C=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C=CC[C@@H]4C)OC=C3[C@@H]12
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C@H1][C][=Branch1][C][=O][C][=C][C][C@@H1][Ring1][#Branch1][C][O][C][=C][Ring1][=C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C32H38O6/c1-7-18(2)13-20(4)14-19(3)11-12-25(34)29-30-23-17-37-26(28-21(5)9-8-10-24(28)33)15-22(23)16-27(35)32(30,6)38-31(29)36/h8,10-12,14-18,20-21,28-30H,7,9,13H2,1-6H3/b12-11+,19-14+/t18?,20?,21-,28+,29+,30-,32-/m0/s1
Topological polar surface area: 86.7
XLogP: 5.8
The molecule is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite.
IUPAC name: 6-(diaminomethylideneamino)hexanoic acid
SMILES: N=C(N)NCCCCCC(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)
Topological polar surface area: 102.0
XLogP: -0.8