introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.
IUPAC name: propan-2-yl (2S)-2-[[[(2R)-1-(6-amino-7H-purin-9-ium-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)C[n+]1c[nH]c2c(N)ncnc21)Oc1ccccc1
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N+1][=C][NH1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H3,22,23,24,26,29)/p+1/t15-,16+,33+/m1/s1
Topological polar surface area: 145.0
XLogP: 2.1
The molecule is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.
IUPAC name: [(2R)-2-hydroxyheptadecyl]azanium
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][NH3+1]
InChI: InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1
Topological polar surface area: 47.9
XLogP: 6.4
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m0/s1
Topological polar surface area: 121.0
XLogP: -0.1
The molecule is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.
IUPAC name: (5R,8R,9R,10R,13R,14R,17S)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C=C(CCC(O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][=C][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25?,28+,29-,30-/m1/s1
Topological polar surface area: 57.5
XLogP: 7.4
The molecule is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.
IUPAC name: 3-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,2-diol
SMILES: CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1O
SELFIES: [C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-
Topological polar surface area: 40.5
XLogP: 7.4
The molecule is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.
IUPAC name: (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@@H]1CCCN1)C(=O)O
SELFIES: [C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
Topological polar surface area: 78.4
XLogP: -3.7
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.
IUPAC name: (1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
Topological polar surface area: 101.0
XLogP: 4.4
The molecule is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][P][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
Topological polar surface area: 220.0
The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.
IUPAC name: (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1
Topological polar surface area: 172.0
XLogP: 11.0
The molecule is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.
IUPAC name: ethyl (E)-hept-2-enoate
SMILES: CCCC/C=C/C(=O)OCC
SELFIES: [C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
Topological polar surface area: 26.3
XLogP: 2.8
The molecule is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).
IUPAC name: dipotassium;dioxido(dioxo)chromium
SMILES: [Cr].[K+].[K+].[O-].[O-].[O].[O]
SELFIES: [Cr].[K+1].[K+1].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Cr.2K.4O/q;2*+1;;;2*-1
Topological polar surface area: 80.3
The molecule is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-(carbamoylamino)oxypropanoate
SMILES: N=C(O)NOC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1
Topological polar surface area: 132.0
XLogP: -3.9
The molecule is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).
IUPAC name: (2R)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-aminohexanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=NCCCC[C@@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
Topological polar surface area: 477.0
XLogP: -9.9
The molecule is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.
IUPAC name: (3aR,3bS,5aS,6S,8aS,8bS)-6-acetyl-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1
Topological polar surface area: 34.1
XLogP: 3.5
The molecule is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).
IUPAC name: [hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
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/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1
Topological polar surface area: 192.0
XLogP: 15.8
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyicosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCC[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/C41H74N7O18P3S/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/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 421.0
XLogP: 2.2
The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.
IUPAC name: (4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-5-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-2-benzylpentanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](C)C(O)=NCCC[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H112N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,13-14,35-37,39-47,54-58,69,86-87,96-98H,5,9-12,15-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1
Topological polar surface area: 693.0
XLogP: -13.8
The molecule is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).
IUPAC name: 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride
SMILES: COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
SELFIES: [C][O][C][=C][C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring1][P][N+1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][=C][C][=C][Ring2][Ring2][C][N+1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2].[Cl-1].[Cl-1]
InChI: InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2
Topological polar surface area: 179.0
The molecule is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).
IUPAC name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
Topological polar surface area: 107.0
XLogP: 2.4
The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.
IUPAC name: (2S)-2-azaniumyl-3-(6,7-dichloro-1H-indol-3-yl)propanoate
SMILES: N[C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H10Cl2N2O2/c12-7-2-1-6-5(3-8(14)11(16)17)4-15-10(6)9(7)13/h1-2,4,8,15H,3,14H2,(H,16,17)/t8-/m0/s1
Topological polar surface area: 83.6
XLogP: 0.6
The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][#C]
InChI: InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)/t12-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,28-,29+,30-,31-/m0/s1
Topological polar surface area: 230.0
XLogP: 1.1
The molecule is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.
IUPAC name: 3-hydroxy-2-methylpropanoic acid
SMILES: CC(CO)C(=O)O
SELFIES: [C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
Topological polar surface area: 57.5
XLogP: -0.4
The molecule is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.
IUPAC name: 1-methyl-4-(6-methylhept-5-en-2-yl)benzene
SMILES: CC(C)=CCCC(C)c1ccc(C)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is a tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-cysteine.
IUPAC name: (4S)-4-amino-5-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CS)C(O)=N[C@@H](CS)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1
Topological polar surface area: 161.0
XLogP: -4.2