introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosylmannose consisting of beta-D-arabinopyranose and D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-arabinopyranose and a D-mannopyranose.
IUPAC name: (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1OC(O)[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][Branch1][C][O][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][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10?,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-).
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Ring2][Branch2][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][S][C][=C][N][=N][S][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1
Topological polar surface area: 280.0
XLogP: -0.2
The molecule is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. It is a C21-steroid, a 3beta-hydroxy steroid and a 20-hydroxy steroid. It derives from a progesterone.
IUPAC name: (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 40.5
XLogP: 4.4
The molecule is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.
IUPAC name: (2S)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][S][N][Ring1][S][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1
Topological polar surface area: 109.0
XLogP: -0.5
The molecule is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has a role as a metabolite. It is a secondary alcohol and an olefinic compound.
IUPAC name: oct-7-en-2-ol
SMILES: C=CCCCCC(C)O
SELFIES: [C][=C][C][C][C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3
Topological polar surface area: 20.2
XLogP: 2.3
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-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-[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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-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/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/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 400.0
XLogP: 6.7
The molecule is a dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has a role as a metabolite. It derives from a NADH.
IUPAC name: [[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: CC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [C][C][=Branch1][C][=O][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][=C][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/t12-,13?,15-,16-,17-,18-,21-,22?/m1/s1
Topological polar surface area: 292.0
XLogP: -4.9
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form).
IUPAC name: 7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: O=C(Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1
SELFIES: [O][=C][Branch2][=Branch1][Ring2][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][Ring1][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/p-2
Topological polar surface area: 230.0
XLogP: 4.5
The molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.
IUPAC name: 2-phenyloxirane
SMILES: c1ccc(C2CO2)cc1
SELFIES: [C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
Topological polar surface area: 12.5
XLogP: 1.6
The molecule is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.
IUPAC name: (1R,2R,5R,8R,9S,10R,11R,12S)-12-chloro-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](Cl)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C][C@H1][Branch1][C][Cl][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H23ClO4/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
Topological polar surface area: 63.6
XLogP: 3.0
The molecule is a purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as a metabolite, a biomarker, an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate acid of a guanosine 5'-monophosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](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][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][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)9-6(17)5(16)3(23-9)1-22-24(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 a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group.
IUPAC name: 2-[[(2S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][S][N][Ring1][S][O]
InChI: InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1
Topological polar surface area: 109.0
XLogP: -0.9
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid. It is a conjugate acid of a 3-oxododecanedioyl-CoA(5-).
IUPAC name: 12-[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]ethylsulfanyl]-10,12-dioxododecanoic acid
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)CC(=O)CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t21-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 443.0
XLogP: -3.5
The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).
IUPAC name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][#C][Branch1][C][C][O]
InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Topological polar surface area: 194.0
XLogP: 2.7
The molecule is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: (8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Topological polar surface area: 74.6
XLogP: 2.7
The molecule is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of a paromamine.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2S,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium
SMILES: [NH3+][C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring1][=Branch2][NH3+1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
Topological polar surface area: 203.0
XLogP: -5.1
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-L-leucine. It is an enantiomer of a N-acetyl-D-leucinate.
IUPAC name: (2S)-2-acetamido-4-methylpentanoate
SMILES: CC([O-])=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1
Topological polar surface area: 69.2
XLogP: 1.2
The molecule is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is an aminodiol and a sphingoid. It derives from an icosane.
IUPAC name: 2-aminoicosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCC(O)C(N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][N][C][O]
InChI: InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3
Topological polar surface area: 66.5
XLogP: 6.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is a tautomer of a 4-carboxy-2-thioxobutanoyl-CoA.
IUPAC name: (Z)-5-[2-[3-[[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]ethylsulfanyl]-5-oxo-4-sulfanylpent-3-enoic acid
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(O)C(O)=NCCC(O)=NCCSC(=O)/C(S)=C/CC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][/C][Branch1][C][S][=C][/C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-/t13-,18-,19-,20?,24-/m1/s1
Topological polar surface area: 427.0
XLogP: -5.4
The molecule is a leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a dicarboxylic acid monoanion.
IUPAC name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoate
SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H42N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h9-13,16,20-22,28H,2-8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
Topological polar surface area: 183.0
XLogP: 3.4
The molecule is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.
IUPAC name: (4E)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one
SMILES: CCO/C=C1/N=C(c2ccccc2)OC1=O
SELFIES: [C][C][O][/C][=C][/N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
Topological polar surface area: 47.9
XLogP: 2.1
The molecule is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a flavianate.
IUPAC name: disodium;5,7-dinitro-8-oxidonaphthalene-2-sulfonate
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-].[Na+].[Na+]
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring1][#Branch2][=C][Ring1][P][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C10H6N2O8S.2Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;;/h1-4,13H,(H,18,19,20);;/q;2*+1/p-2
Topological polar surface area: 180.0
The molecule is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides.
IUPAC name: 4-chloro-N-(2-morpholin-4-ylethyl)benzamide
SMILES: O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
Topological polar surface area: 41.6
XLogP: 1.5
The molecule is a lipoxin anion that is the conjugate base of 20-hydroxy-lipoxin B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin B4(1-). It is a conjugate base of a 20-hydroxylipoxin B4.
IUPAC name: (5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-tetrahydroxyicosa-6,8,10,12-tetraenoate
SMILES: O=C([O-])CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1
Topological polar surface area: 121.0
XLogP: 2.2
The molecule is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is a conjugate base of a 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid.
IUPAC name: 2-azaniumyl-4,5-dihydroxy-6-oxo-7-phosphonatooxyheptanoate
SMILES: NC(CC(O)C(O)C(=O)COP(=O)([O-])O)C(=O)[O-]
SELFIES: [N][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2
Topological polar surface area: 198.0
XLogP: -5.8