introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione.
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
Topological polar surface area: 230.0
XLogP: -2.8
The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+).
IUPAC name: 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-2-methylpropane-1,3-diol
SMILES: COc1ccc(CN(C)CC(C)(CO)CO)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][P][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=C][Ring1][S]
InChI: InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3
Topological polar surface area: 52.9
XLogP: 1.0
The molecule is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (13Z,16Z,19Z)-docosatrienoate.
IUPAC name: (13Z,16Z,19Z)-docosa-13,16,19-trienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 8.0
The molecule is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid.
IUPAC name: 3-chlorobenzoate
SMILES: O=C([O-])c1cccc(Cl)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.3
The molecule is a dipeptide formed from L-methionine and L-valine residues. It has a role as a metabolite. It derives from a L-methionine and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CSCC[C@H](N)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
Topological polar surface area: 118.0
XLogP: -2.5
The molecule is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondary alcohol and a member of phenols.
IUPAC name: (1S,6bS,7S,12bS)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione
SMILES: O=C1C[C@H](O)[C@H]2c3ccc(O)c4c3[C@H](c3ccc(O)c1c32)[C@@H](O)CC4=O
SELFIES: [O][=C][C][C@H1][Branch1][C][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][P][C][=C][C][=C][Branch1][C][O][C][Ring2][Ring1][Ring1][=C][Ring1][#Branch1][Ring1][S][C@@H1][Branch1][C][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m0/s1
Topological polar surface area: 115.0
XLogP: 1.5
The molecule is a retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). It derives from an 11-cis-retinal.
IUPAC name: (2E,4Z,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
SMILES: CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)C[C@H](O)C1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1
Topological polar surface area: 37.3
XLogP: 4.5
The molecule is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
IUPAC name: 1-(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one
SMILES: CCCCCC(=O)c1c(O)c(Cl)c(O)c(Cl)c1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.0
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. It is a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester. It derives from a 20-HETE.
IUPAC name: methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C21H34O3/c1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h2,4-5,7-8,10-11,13,22H,3,6,9,12,14-20H2,1H3/b4-2-,7-5-,10-8-,13-11-
Topological polar surface area: 46.5
XLogP: 5.0
The molecule is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a pelargonidin 3-O-beta-D-glucoside.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
SMILES: O=c1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1
SELFIES: [O][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][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][Ring2][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-23,25-28H,8H2/t16-,17-,18+,19-,21-/m1/s1
Topological polar surface area: 166.0
XLogP: -0.8
The molecule is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin.
IUPAC name: 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILES: C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O
SELFIES: [C][/C][=C][/C@@H1][C@H1][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][=C][C@H1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=C][O]
InChI: InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 86.6
XLogP: 5.0
The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.
IUPAC name: 3-(2-aminoethylsulfanyl)-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one
SMILES: CCC1C(=O)N2CC(SCCN)CC12
SELFIES: [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][S][C][C][N][C][C][Ring1][N][Ring1][=Branch2]
InChI: InChI=1S/C10H18N2OS/c1-2-8-9-5-7(14-4-3-11)6-12(9)10(8)13/h7-9H,2-6,11H2,1H3
Topological polar surface area: 71.6
XLogP: 0.3
The molecule is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.
IUPAC name: 2,4-dihydroxy-3,5,6-trimethylbenzoic acid
SMILES: Cc1c(C)c(C(=O)O)c(O)c(C)c1O
SELFIES: [C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)
Topological polar surface area: 77.8
XLogP: 2.4
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.
IUPAC name: (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-ium
SMILES: CC1=C[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]2N(C)C1
SELFIES: [C][C][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH2+1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 2.6
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6).
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-6-(5-aminopentoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C][C][C][C][C][O][C@@H1][O][C@H1][Branch2][Branch1][N][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Branch1][C][O][C@H1][Branch2][Branch1][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][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][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][=Branch1][N][O]
InChI: InChI=1S/C47H83NO36/c48-4-2-1-3-5-71-41-35(70)36(80-45-40(32(67)25(60)16(9-52)76-45)84-47-39(31(66)24(59)18(11-54)78-47)82-43-34(69)28(63)21(56)14(7-50)74-43)26(61)19(79-41)12-72-44-37(29(64)22(57)15(8-51)75-44)83-46-38(30(65)23(58)17(10-53)77-46)81-42-33(68)27(62)20(55)13(6-49)73-42/h13-47,49-70H,1-12,48H2/t13-,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-,43-,44+,45-,46-,47-/m1/s1
Topological polar surface area: 600.0
XLogP: -12.0
The molecule is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has a role as an antioxidant. It is a phosphorus oxoacid and a member of phosphinic acids. It is a conjugate acid of a phosphinate.
IUPAC name: hydroxy(oxo)phosphanium
SMILES: [H+].[O]P[O]
SELFIES: [H+1].[OH0][P][OH0]
InChI: InChI=1S/HO2P/c1-3-2/h3H/p+1
Topological polar surface area: 37.3
XLogP: -0.7
The molecule is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
SMILES: N[C@@H](Cc1c([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[nH]c2ccccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][Branch2][Ring1][Ring2][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.
IUPAC name: 2-(5-methoxy-1H-indol-3-yl)ethanamine
SMILES: COc1ccc2[nH]cc(CCN)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][Branch1][Ring2][C][C][N][C][Ring1][Branch2][=C][Ring1][N]
InChI: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Topological polar surface area: 51.0
XLogP: 0.5
The molecule is a organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is a conjugate base of a holothurin A4 acid.
IUPAC name: [(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,10S,13S,16S,18R)-5,10-dihydroxy-6-(3-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate
SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][S][O][C@H1][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C][C][C@][Branch1][C][C][C][=C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][O][C][C][C@@][Ring2][Ring1][C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][=N][C][Ring2][Ring1][P][Branch1][C][C][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][#C][O][O][C@@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][#C][O]
InChI: InChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/p-1/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1
Topological polar surface area: 427.0
XLogP: -1.9
The molecule is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid.
IUPAC name: 2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carbaldehyde
SMILES: CC(C=O)C1CCC(C)C1C=O
SELFIES: [C][C][Branch1][Ring1][C][=O][C][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=O]
InChI: InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3
Topological polar surface area: 34.1
XLogP: 1.6
The molecule is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.
IUPAC name: 1H-quinolin-2-one
SMILES: Oc1ccc2ccccc2n1
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
InChI: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
Topological polar surface area: 29.1
XLogP: 1.3
The molecule is a tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-glutamic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILES: NCCCC[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CCC(=O)O)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30N4O7/c21-10-2-1-3-14(22)18(28)24-16(11-12-4-6-13(25)7-5-12)19(29)23-15(20(30)31)8-9-17(26)27/h4-7,14-16,25H,1-3,8-11,21-22H2,(H,23,29)(H,24,28)(H,26,27)(H,30,31)/t14-,15-,16-/m0/s1
Topological polar surface area: 205.0
XLogP: -7.0
The molecule is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][Branch2][C][O][C@@H1][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C40H64N2O32/c1-11(45)41-21-28(57)25(54)19(69-33(21)59)9-66-34-22(42-12(2)46)29(58)26(55)20(70-34)10-68-39(36(62)63)5-18(27(56)31(73-39)16(50)7-44)71-40(37(64)65)4-14(48)24(53)32(74-40)17(51)8-67-38(35(60)61)3-13(47)23(52)30(72-38)15(49)6-43/h13-34,43-44,47-59H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,60,61)(H,62,63)(H,64,65)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1
Topological polar surface area: 557.0
XLogP: -10.8
The molecule is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosa-4,7,10,13,15,19-hexaenoate
SMILES: CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H30O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+
Topological polar surface area: 57.2
XLogP: 5.7