introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.
IUPAC name: 5-[(1S,3R)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-3-[5-[(1R,3S)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-2-hydroxy-1H-pyrrol-3-yl]pyrrol-2-one
SMILES: CCc1c(C)c2c(c(C)c1C1=NC(=O)C(c3cc(-c4c(C)c5c(c(C)c4CC)[C@](C)(O)C[C@@H]5C)[nH]c3O)=C1)[C@H](C)C[C@]2(C)O
SELFIES: [C][C][C][=C][Branch1][C][C][C][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][C][=Branch1][C][=O][C][Branch2][Ring2][O][C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][C][C][C][=C][Branch1][#Branch2][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Ring1][N][C][NH1][C][=Ring2][Ring1][Branch1][O][=C][Ring2][Ring1][N][C@H1][Branch1][C][C][C][C@][Ring2][Ring2][Branch1][Branch1][C][C][O]
InChI: InChI=1S/C38H46N2O4/c1-11-23-19(5)33-29(17(3)15-37(33,9)43)21(7)31(23)27-13-25(35(41)39-27)26-14-28(40-36(26)42)32-22(8)30-18(4)16-38(10,44)34(30)20(6)24(32)12-2/h13-14,17-18,39,41,43-44H,11-12,15-16H2,1-10H3/t17-,18+,37+,38-/m0/s1
Topological polar surface area: 106.0
XLogP: 6.8
The molecule is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL).
IUPAC name: (2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-11-(hydroxymethyl)-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione
SMILES: Cc1cn2c(=O)nc1[C@@H]1N(C(=O)N=C(O)[C@]1(C)O)[C@H]1C[C@H](OP(=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1
SELFIES: [C][C][=C][N][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][C@@H1][N][Branch1][P][C][=Branch1][C][=O][N][=C][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][O][C@H1][C][C@H1][Branch2][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Ring2][Ring1][O][C][C@@H1][Ring1][Branch1][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H27N4O12P/c1-8-5-23-13-3-9(26)12(35-13)7-33-37(31,32)36-10-4-14(34-11(10)6-25)24-16(15(8)21-18(23)28)20(2,30)17(27)22-19(24)29/h5,9-14,16,25-26,30H,3-4,6-7H2,1-2H3,(H,31,32)(H,22,27,29)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1
Topological polar surface area: 217.0
XLogP: -3.6
The molecule is a dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
IUPAC name: (2S)-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
SELFIES: [C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O]
InChI: InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Topological polar surface area: 66.8
XLogP: 3.1
The molecule is an alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has a role as a human metabolite and a plant metabolite. It is an alkaloid and a member of phenylethanolamines. It is a conjugate base of a N-methylphenylethanolaminium.
IUPAC name: 2-(methylamino)-1-phenylethanol
SMILES: CNCC(O)c1ccccc1
SELFIES: [C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
Topological polar surface area: 32.299
XLogP: -0.3
The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid.
IUPAC name: (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][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][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Topological polar surface area: 60.4
XLogP: 8.7
The molecule is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide.
IUPAC name: (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](OC[C@H]6O[C@H](OC[C@H]7OC(O)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch2][=C][O][C][C@H1][O][C@H1][Branch2][Branch2][=Branch2][O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C42H72O36/c43-1-8-15(44)23(52)30(59)37(73-8)67-3-10-17(46)25(54)32(61)39(75-10)69-5-12-19(48)27(56)34(63)41(77-12)71-7-14-21(50)28(57)35(64)42(78-14)70-6-13-20(49)26(55)33(62)40(76-13)68-4-11-18(47)24(53)31(60)38(74-11)66-2-9-16(45)22(51)29(58)36(65)72-9/h8-65H,1-7H2/t8-,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-,36?,37+,38+,39+,40+,41+,42+/m1/s1
Topological polar surface area: 585.0
XLogP: -15.5
The molecule is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.
IUPAC name: 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
SMILES: Cc1cccc([C@H](C)c2cnc[nH]2)c1C
SELFIES: [C][C][=C][C][=C][C][Branch1][N][C@H1][Branch1][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][=N][C]
InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
Topological polar surface area: 28.7
XLogP: 3.1
The molecule is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It contains a (2R,3S)-EHNA(1+).
IUPAC name: (2R,3S)-3-(6-aminopurin-9-yl)nonan-2-ol;hydrochloride
SMILES: CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21.Cl
SELFIES: [C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2].[Cl]
InChI: InChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1
Topological polar surface area: 89.8
The molecule is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(2-). It is a conjugate base of a 1-aminocyclopropylphosphonate(1-).
IUPAC name: 1-phosphonatocyclopropan-1-amine
SMILES: NC1(P(=O)([O-])[O-])CC1
SELFIES: [N][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][Ring1][#Branch1]
InChI: InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2
Topological polar surface area: 89.2
XLogP: -4.5
The molecule is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.
IUPAC name: 2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][C][O][C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H
Topological polar surface area: 87.0
XLogP: 1.8
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-). It is a conjugate base of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,4E,8Z,11Z,14Z)-icosa-2,4,8,11,14-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][/C][=C][/C][=C][/C][=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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.7
The molecule is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-galactosamine.
IUPAC name: [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.5
The molecule is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.
IUPAC name: 3-(carbamoylamino)propanoic acid
SMILES: N=C(O)NCCC(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Topological polar surface area: 92.4
XLogP: -1.5
The molecule is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][=Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][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@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][P][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][=Branch1][O]
InChI: InChI=1S/C51H85N3O37/c1-12-26(65)31(70)33(72)46(79-12)85-38-22(11-59)84-45(89-42-29(68)19(8-56)82-48(35(42)74)86-37-21(10-58)81-44(76)24(53-15(4)61)40(37)87-47-34(73)32(71)27(66)13(2)80-47)25(54-16(5)62)41(38)88-49-36(75)43(30(69)20(9-57)83-49)91-51(50(77)78)6-17(63)23(52-14(3)60)39(90-51)28(67)18(64)7-55/h12-13,17-49,55-59,63-76H,6-11H2,1-5H3,(H,52,60)(H,53,61)(H,54,62)(H,77,78)/t12-,13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,51-/m0/s1
Topological polar surface area: 629.0
XLogP: -13.1
The molecule is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid.
IUPAC name: (5Z,8Z)-10-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate
SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10-
Topological polar surface area: 52.7
XLogP: 5.4
The molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid.
IUPAC name: 6-azaniumylhexanoate
SMILES: NCCCCCC(=O)O
SELFIES: [N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
Topological polar surface area: 67.8
XLogP: -2.3
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.
IUPAC name: 3-[4-(1-carboxylatoethyl)phenyl]-2-methylpropanoate
SMILES: CC(Cc1ccc(C(C)C(=O)[O-])cc1)C(=O)[O-]
SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/p-2
Topological polar surface area: 80.3
XLogP: 3.6
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2C(O)O[C@H](CO)[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@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][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(25)13(28)15(30)20(32-5)35-16-9(21-6(2)24)19(34-8(4-23)12(16)27)36-17-14(29)11(26)7(3-22)33-18(17)31/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is a dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion.
IUPAC name: (2S)-2-amino-5-oxo-5-(2-sulfoethylamino)pentanoic acid
SMILES: N[C@@H](CCC(O)=NCCS(=O)(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
Topological polar surface area: 155.0
XLogP: -4.9
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of an ascr#25(1-).
IUPAC name: (E,14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoic acid
SMILES: C[C@H](CCCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C21H38O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h12,14,16-19,21-23H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17+,18-,19-,21-/m1/s1
Topological polar surface area: 96.2
XLogP: 4.6
The molecule is a sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cholestanoid, an organic peroxide, a sterol 3-beta-D-glucoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]12C)OO3
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][=C][C@][Ring1][#Branch1][C][=C][C@][Branch2][Ring2][Ring2][C][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][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][O][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C34H52O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,12,15-16,19-25,27-30,35-38H,9-11,13-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+,31+,32+,33+,34-/m0/s1
Topological polar surface area: 118.0
XLogP: 4.5
The molecule is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocarboxylic acid amide.
IUPAC name: 2-(N-[acetyl(methyl)amino]anilino)-N,N-dimethyl-2-oxoacetamide
SMILES: CC(=O)N(C)N(C(=O)C(=O)N(C)C)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
Topological polar surface area: 60.9
XLogP: 0.9