introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dipeptide formed from glycine and L-phenylalanine residues. It has a role as a metabolite. It is an enantiomer of a Gly-Phe zwitterion.
IUPAC name: (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid
SMILES: NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.7
The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[4-(trimethylazaniumyl)butanoylsulfanyl]ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 400.0
XLogP: -5.6
The molecule is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(53)50(59)51-41(40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58)42(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43?,44?,45-,46+,47+,48+,49?/m0/s1
Topological polar surface area: 227.0
XLogP: 14.3
The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,16Z)-18-[(2S,3R)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
SMILES: CC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1
Topological polar surface area: 49.8
XLogP: 5.4
The molecule is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-decaprenylbenzoic acid.
IUPAC name: 4-carboxy-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]phenolate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+
Topological polar surface area: 60.4
XLogP: 20.4
The molecule is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linolenic acid. It derives from an alpha-linolenic acid.
IUPAC name: 2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C]
InChI: InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
Topological polar surface area: 78.9
XLogP: 18.3
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, a hydroxy monocarboxylic acid and an ethyl ester.
IUPAC name: 3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
SMILES: C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)OCC)[C@@]1(C)CCC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@H1][C][=Branch1][C][=C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@][Ring1][O][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][N][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H52O5/c1-10-37-29(35)18-20-32(9)26(23(5)12-16-27(32)30(6,7)36)15-14-25-22(4)11-13-24(21(2)3)31(25,8)19-17-28(33)34/h11,24-27,36H,2,5,10,12-20H2,1,3-4,6-9H3,(H,33,34)/t24-,25-,26-,27-,31-,32+/m0/s1
Topological polar surface area: 83.8
XLogP: 6.5
The molecule is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.
IUPAC name: 2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propane-1,3-diol
SMILES: OCC(CO)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21
SELFIES: [O][C][C][Branch1][Ring1][C][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C23H40O3/c24-14-17(15-25)26-12-6-4-2-1-3-5-7-16-8-9-20-21(13-16)23-19-11-10-18(19)22(20)23/h16-25H,1-15H2
Topological polar surface area: 49.7
XLogP: 5.8
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.8
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate.
IUPAC name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1
Topological polar surface area: 174.0
XLogP: -4.4
The molecule is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch2][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch2][Ring1][Ring2][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][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Branch1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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][Ring2][=Branch1][=N][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C58H98N2O43/c1-12-25(68)31(74)38(81)53(88-12)98-45-21(10-65)95-52(24(60-16(5)67)47(45)101-58-49(35(78)29(72)18(7-62)93-58)103-55-40(83)33(76)27(70)14(3)90-55)102-48-30(73)22(96-57(42(48)85)97-43-19(8-63)91-50(86)37(80)36(43)79)11-87-51-23(59-15(4)66)46(100-54-39(82)32(75)26(69)13(2)89-54)44(20(9-64)94-51)99-56-41(84)34(77)28(71)17(6-61)92-56/h12-14,17-58,61-65,68-86H,6-11H2,1-5H3,(H,59,66)(H,60,67)/t12-,13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49+,50?,51+,52-,53-,54-,55-,56-,57-,58-/m0/s1
Topological polar surface area: 701.0
XLogP: -16.1
The molecule is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.
IUPAC name: (5S,6E,8Z,11Z,13E,15S)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoate
SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1
Topological polar surface area: 89.8
XLogP: 4.7
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.
IUPAC name: 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid
SMILES: CCCCC(COC(=O)c1ccccc1C(=O)O)CC(=O)O
SELFIES: [C][C][C][C][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)
Topological polar surface area: 101.0
XLogP: 3.0
The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE.
IUPAC name: (4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.
IUPAC name: N-[(1R,3S,4S,5R)-1-fluoro-4,5-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](C[C@@H](F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][F][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H108FNO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(60)57-47(44-46(56)55-54(64)53(63)52(62)49(45-58)65-55)51(61)48(59)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h46-49,51-55,58-59,61-64H,3-45H2,1-2H3,(H,57,60)/t46-,47+,48-,49-,51+,52+,53+,54-,55-/m1/s1
Topological polar surface area: 160.0
XLogP: 19.0
The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).
IUPAC name: (2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracos-23-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@H]1CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C1O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#C][C][C][C][Branch1][C][O][=N][C@H1][C][S][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][C][N][=C][Ring2][Ring2][Branch1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
Topological polar surface area: 364.0
XLogP: -9.2
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,19,22,25,28,31-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 389.0
XLogP: 7.6
The molecule is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an apoptosis inducer, an angiogenesis inhibitor and an antineoplastic agent. It is a conjugate acid of a lupulone(1-).
IUPAC name: 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
Topological polar surface area: 74.6
XLogP: 6.7
The molecule is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl.
IUPAC name: methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILES: COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC
SELFIES: [C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1
Topological polar surface area: 55.8
XLogP: 1.6
The molecule is a member of the class of cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is a member of cinnamaldehydes and a member of phenyl acetates.
IUPAC name: [4-[(E)-3-oxoprop-1-enyl]phenyl] acetate
SMILES: CC(=O)Oc1ccc(/C=C/C=O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][/C][=C][/C][=O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H10O3/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-8H,1H3/b3-2+
Topological polar surface area: 43.4
XLogP: 1.6
The molecule is an aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is a primary amino compound, an aromatic ether and an aralkylamino compound.
IUPAC name: (4-methoxyphenyl)methanamine
SMILES: COc1ccc(CN)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2]
InChI: InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
Topological polar surface area: 35.2
XLogP: 0.8