introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha.
IUPAC name: 5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][=N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][=C][O]
InChI: InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1
Topological polar surface area: 115.0
XLogP: 0.7
The molecule is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound.
IUPAC name: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane
SMILES: O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
SELFIES: [O][=N+1][Branch1][C][O-1][N][C][N][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][N][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][N][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]
InChI: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2
Topological polar surface area: 196.0
XLogP: 2.1
The molecule is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).
IUPAC name: (5S,6Z,8E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,14-trienoic acid
SMILES: O=C(O)CCC[C@H](O)/C=C\C=C\CC[C@H](O)C/C=C\CCCCC(O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][C][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24)/b4-3+,6-2-,13-8-/t17-,18-/m1/s1
Topological polar surface area: 138.0
XLogP: 1.5
The molecule is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine.
IUPAC name: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium
SMILES: CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21
SELFIES: [C][C][C@H1][C][NH1+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][NH2+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1
Topological polar surface area: 58.0
XLogP: 4.7
The molecule is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
Topological polar surface area: 207.0
XLogP: -4.7
The molecule is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O[C@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)O
SELFIES: [N][C@H1][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1
Topological polar surface area: 501.0
XLogP: -11.0
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-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] (Z)-3-oxotetracos-15-enethioate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=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][C][C][C][C][=Branch1][C][=O][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/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 406.0
XLogP: 3.9
The molecule is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
IUPAC name: [(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1
Topological polar surface area: 113.0
XLogP: 3.9
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.
IUPAC name: (2S)-2-azaniumyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILES: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1
Topological polar surface area: 97.4
XLogP: -2.5
The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
IUPAC name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methylnaphthalene-1,4-dione
SMILES: CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C21H24O4/c1-12(2)6-5-7-13(3)8-9-16-14(4)20(24)19-17(21(16)25)10-15(22)11-18(19)23/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+
Topological polar surface area: 74.6
XLogP: 5.5
The molecule is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde.
IUPAC name: 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
SMILES: Cc1ncc(C=O)c(CO)c1O
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][=O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
Topological polar surface area: 70.4
XLogP: 0.0
The molecule is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide.
IUPAC name: (2S)-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-3-[[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-2-azaniumyl-5-oxopentanoate
SMILES: N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][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][=N][O][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 389.0
XLogP: -9.1
The molecule is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
IUPAC name: N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide
SMILES: CCNCC(O)=Nc1c(C)cccc1C
SELFIES: [C][C][N][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
Topological polar surface area: 41.1
XLogP: 1.3
The molecule is a 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3S)-3-hydroxyhexadec-7-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCC[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@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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1
Topological polar surface area: 421.0
XLogP: -0.9
The molecule is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
SMILES: O=c1nc(O)c(O)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][O][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5-,6-,8-/m1/s1
Topological polar surface area: 140.0
XLogP: -2.1
The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.
IUPAC name: 5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILES: CCC1(c2ccccc2)C(=O)N(C)C(=O)N=C1O
SELFIES: [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
Topological polar surface area: 66.5
XLogP: 1.8
The molecule is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H18N4O3/c1-6(2)9(12)10(16)15-8(11(17)18)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.5
The molecule is a tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-leucine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H39N5O6/c1-12(2)10-15(25-19(29)14(23)7-8-18(24)28)20(30)26-16(11-13(3)4)21(31)27-9-5-6-17(27)22(32)33/h12-17H,5-11,23H2,1-4H3,(H2,24,28)(H,25,29)(H,26,30)(H,32,33)/t14-,15-,16-,17-/m0/s1
Topological polar surface area: 185.0
XLogP: -3.7
The molecule is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a dioxo monocarboxylic acid anion. It is a conjugate base of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid.
IUPAC name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
SMILES: O=C[C@@H](O)[C@@H](O)CC(=O)C(=O)[O-]
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1
Topological polar surface area: 115.0
XLogP: -1.5
The molecule is an optically active form of glutaminate having D-configuration. It is a conjugate base of a D-glutamine. It is an enantiomer of a L-glutaminate.
IUPAC name: (2R)-2,5-diamino-5-oxopentanoate
SMILES: N=C([O-])CC[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1
Topological polar surface area: 109.0
XLogP: -2.5
The molecule is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate.
IUPAC name: phosphate
SMILES: O=P([O-])([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
Topological polar surface area: 86.2
XLogP: -2.3
The molecule is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoic acid
SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)O)=[N+]1[B-]2(F)F
SELFIES: [C][C][C][=C][Branch1][C][C][N][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=N+1][Ring1][#Branch2][B-1][Ring1][=C][Branch1][C][F][F]
InChI: InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
Topological polar surface area: 45.2
The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H18O5/c1-9-13(17)14(18)15(19)16(20-9)21-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13-19H,1H3/t9-,13+,14+,15-,16-/m0/s1
Topological polar surface area: 79.2
XLogP: 1.3
The molecule is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-).
SMILES: [S-]SSS
SELFIES: [S-1][S][S][S]
InChI: InChI=1S/H2S4/c1-3-4-2/h1-2H/p-1
Topological polar surface area: 52.6
XLogP: 1.9
The molecule is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is an amidobenzoate and a monohydroxybenzoate. It derives from a 4-acetamidosalicylic acid.
IUPAC name: 5-acetamido-2-carboxyphenolate
SMILES: CC([O-])=Nc1ccc(C(=O)O)c(O)c1
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1
Topological polar surface area: 89.5
XLogP: 2.3
The molecule is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent and a poison.
IUPAC name: diazomethane
SMILES: C=[N+]=[N-]
SELFIES: [C][=N+1][=N-1]
InChI: InChI=1S/CH2N2/c1-3-2/h1H2
Topological polar surface area: 2.0
XLogP: 1.6
The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol.
IUPAC name: [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] (Z)-icos-11-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][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/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25-28,30-31,56H,4-24,29,32-55H2,1-3H3/b28-25-,30-26-,31-27-/t56-/m1/s1
Topological polar surface area: 78.9
XLogP: 23.5
The molecule is a quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a hydrazone, a carbohydrazide and a quinone imine. It derives from a 1,4-benzoquinone imine.
IUPAC name: N-(4-hydroxy-2-methoxyphenyl)imino-2-phenylacetamide
SMILES: COc1cc(O)ccc1N=NC(=O)Cc1ccccc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][=N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H14N2O3/c1-20-14-10-12(18)7-8-13(14)16-17-15(19)9-11-5-3-2-4-6-11/h2-8,10,18H,9H2,1H3
Topological polar surface area: 71.2
XLogP: 3.1