introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3N=C(C)O)[C@@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1
Topological polar surface area: 344.0
XLogP: -6.7
The molecule is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.
IUPAC name: 2-(4-cyano-2,5-dimethoxyphenyl)ethyl-[(2-hydroxyphenyl)methyl]azanium
SMILES: COc1cc(CCNCc2ccccc2O)c(OC)cc1C#[NH+]
SELFIES: [C][O][C][=C][C][Branch1][=C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][C][#NH1+1]
InChI: InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3/p+1
Topological polar surface area: 79.1
XLogP: 3.1
The molecule is an ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has a role as a plant metabolite and an animal metabolite. It is a 20-hydroxy steroid, an ecdysteroid, a 14alpha-hydroxy steroid, a 3beta-sterol, a 2beta-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid and a phytoecdysteroid. It derives from an ecdysone.
IUPAC name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
Topological polar surface area: 138.0
XLogP: 0.5
The molecule is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.
IUPAC name: (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]1CCC(O)=N1)[C@@H](C)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
SELFIES: [C][S][C][C][C@H1][Branch2][=Branch2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
Topological polar surface area: 585.0
XLogP: -3.0
The molecule is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 2 and 4 respectively. It is an omega-hydroxy fatty acid and a hydroxybutyric acid.
IUPAC name: 2,4-dihydroxybutanoic acid
SMILES: O=C(O)C(O)CCO
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][O]
InChI: InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Topological polar surface area: 77.8
XLogP: -1.2
The molecule is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and an enone.
IUPAC name: 2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-2-en-4-one
SMILES: C=C1CC[C@@H]2[C@H]1[C@H]1[C@@H](C(C)CC(=O)C=C(C)C)CC[C@]12C
SELFIES: [C][=C][C][C][C@@H1][C@H1][Ring1][Branch1][C@H1][C@@H1][Branch1][S][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C][C@][Ring1][=C][Ring1][S][C]
InChI: InChI=1S/C20H30O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h10,14,16-19H,3,6-9,11H2,1-2,4-5H3/t14?,16-,17-,18+,19-,20+/m1/s1
Topological polar surface area: 17.1
XLogP: 5.3
The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
IUPAC name: N-[(E)-butan-2-ylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
SMILES: CC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2)cs1
SELFIES: [C][C][/C][Branch1][C][C][=N][/N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N]
InChI: InChI=1S/C13H14ClN3S/c1-3-9(2)16-17-13-15-12(8-18-13)10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3,(H,15,17)/b16-9+
Topological polar surface area: 65.5
XLogP: 4.2
The molecule is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones.
IUPAC name: 3-bromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILES: CC1(C)OC2=C(CC1Br)C(=O)C(=O)c1ccccc12
SELFIES: [C][C][Branch1][C][C][O][C][=C][Branch1][=Branch1][C][C][Ring1][#Branch1][Br][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C15H13BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11H,7H2,1-2H3
Topological polar surface area: 43.4
XLogP: 2.7
The molecule is a tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor.
IUPAC name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@H](C=O)CC(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][P][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
Topological polar surface area: 245.0
XLogP: -2.6
The molecule is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group.
IUPAC name: 4-(butylamino)benzoic acid
SMILES: CCCCNc1ccc(C(=O)O)cc1
SELFIES: [C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
Topological polar surface area: 49.3
XLogP: 3.4
The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound.
IUPAC name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R)-4-methyl-5-oxohex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES: CC(=O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(O)=Nc2c(O)nc3cssc2-3)[C@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][/C][C@H1][C][O][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][S][S][C][=Ring1][=Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1
Topological polar surface area: 222.0
XLogP: 1.9
The molecule is a C5-acylcarnitine having isovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from an isovaleric acid.
IUPAC name: 3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
Topological polar surface area: 66.4
XLogP: 1.6
The molecule is a member of the class of xanthones that is 5-O-demethylpaxanthonin, in which hydroxy group at position 6 is replaced by a hydrogen. Isolated from the leaves of Hypericum styphelioides, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones and a member of phenols. It derives from a 5-O-demethylpaxanthonin.
IUPAC name: 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5-trihydroxyxanthen-9-one
SMILES: C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring1][#C][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][P][O][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H24O5/c1-11(2)12-8-14(23(3,4)10-12)18-16(25)9-17-19(21(18)27)20(26)13-6-5-7-15(24)22(13)28-17/h5-7,9,12,14,24-25,27H,1,8,10H2,2-4H3/t12-,14+/m0/s1
Topological polar surface area: 87.0
XLogP: 6.1
The molecule is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is an aminoglycoside and an amino disaccharide.
IUPAC name: (2R,3R,4R,5S,6R)-3-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,5-diol
SMILES: N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [N][C@@H1][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][N][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H24N2O9/c13-5-9(19)7(17)3(1-15)22-12(5)23-10-6(14)11(20)21-4(2-16)8(10)18/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
Topological polar surface area: 201.0
XLogP: -4.7
The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It derives from a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-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)-octadec-11-enethioate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=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][=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.8
The molecule is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is a tautomer of a L-prolylglycine.
IUPAC name: 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate
SMILES: O=C(O)CN=C(O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
Topological polar surface area: 85.8
XLogP: -2.4
The molecule is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose.
IUPAC name: [(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: O=S(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1
Topological polar surface area: 162.0
XLogP: -3.0
The molecule is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate acid of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-).
IUPAC name: 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid
SMILES: Cc1nc(C(=O)O)sc1CCOP(=O)(O)O
SELFIES: [C][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][C][=Ring1][Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
Topological polar surface area: 145.0
XLogP: -0.3
The molecule is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-20(13(34)8(3-29)42-23(11)41)46-25-18(39)22(15(36)9(4-30)44-25)48-26-19(40)21(14(35)10(5-31)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25-,26-/m1/s1
Topological polar surface area: 357.0
XLogP: -7.4
The molecule is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-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](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[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][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][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/C20H35NO15/c1-5-10(24)13(27)16(30)20(33-5)36-17-9(21-6(2)23)19(35-7(3-22)12(17)26)32-4-8-11(25)14(28)15(29)18(31)34-8/h5,7-20,22,24-31H,3-4H2,1-2H3,(H,21,23)/t5-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16-,17+,18-,19+,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.8
The molecule is an alkane-alpha,omega-diamine in which the alkane is ethane. It has a role as a GABA agonist. It derives from a hydride of an ethane.
IUPAC name: ethane-1,2-diamine
SMILES: NCCN
SELFIES: [N][C][C][N]
InChI: InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
Topological polar surface area: 52.0
XLogP: -2.0
The molecule is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone.
IUPAC name: 5-methyl-2-propan-2-ylidenecyclohexan-1-one
SMILES: CC(C)=C1CCC(C)CC1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3
Topological polar surface area: 17.1
XLogP: 2.8
The molecule is a 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is a 20-hydroxy steroid, a fluorinated steroid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (1S)-4,4,4-trifluoro-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(trifluoromethyl)butane-1,3-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C24H34F6O3/c1-20-9-7-14(31)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)19(32)12-22(33,23(25,26)27)24(28,29)30/h3,14-19,31-33H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 60.7
XLogP: 6.0
The molecule is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has a role as a mammalian metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-hydroxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)O
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@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
Topological polar surface area: 113.0
XLogP: 4.2
The molecule is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has a role as a metabolite. It derives from a phenol.
IUPAC name: 3-hydroxybenzenesulfonic acid
SMILES: O=S(=O)(O)c1cccc(O)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
Topological polar surface area: 83.0
XLogP: 0.3
The molecule is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2.
IUPAC name: sulfane
SMILES: [33SH2]
SELFIES: [33SH2]
InChI: InChI=1S/H2S/h1H2/i1+1
Topological polar surface area: 1.0
XLogP: 0.5