introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a 10-nonadecenoate.
IUPAC name: (E)-nonadec-10-enoic acid
SMILES: CCCCCCCC/C=C/CCCCCCCCC(=O)O
SELFIES: [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/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9+
Topological polar surface area: 37.3
XLogP: 7.1
The molecule is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is a conjugate base of an azumolene.
IUPAC name: 3-[(E)-[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate
SMILES: O=C1N=C([O-])CN1/N=C/c1ncc(-c2ccc(Br)cc2)o1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][N][Ring1][=Branch1][/N][=C][/C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N]
InChI: InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-15-12(21-10)6-16-18-7-11(19)17-13(18)20/h1-6H,7H2,(H,17,19,20)/p-1/b16-6+
Topological polar surface area: 94.1
XLogP: 2.8
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1
Topological polar surface area: 228.0
XLogP: 13.5
The molecule is a heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has a role as a mycotoxin and an EC 2.7.7.6 (RNA polymerase) inhibitor.
IUPAC name: 2-[(1R,4S,8R,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H](N=C(O)CN=C1O)C(O)=N[C@@H](CC(=N)O)C(=O)N1C[C@H](O)C[C@H]1C(O)=N[C@@H]([C@@H](C)[C@@H](O)CO)C(O)=N2
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][#C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][S@][=Branch1][C][=O][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C][N][=C][Ring2][Ring1][=C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O][=N][Ring2][Branch1][Ring2]
InChI: InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1
Topological polar surface area: 400.0
XLogP: -4.4
The molecule is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate.
IUPAC name: (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 212.0
XLogP: -2.6
The molecule is a member of sn-glycerol 3-phosphates and a member of imidazoles. It has a role as an Escherichia coli metabolite. It derives from a glycerol. It is a conjugate acid of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-).
IUPAC name: [(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)c1cnc[nH]1
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
Topological polar surface area: 136.0
XLogP: -3.2
The molecule is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.
IUPAC name: [(1S)-1-[(2S,3S,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethyl] 2-aminoethyl hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]([C@H](CO)OP(=O)(O)OCCN)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch1][P][O][C@@H1][C@@H1][Branch2][Ring2][N][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch2][Ring1][C][C@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C30H55N2O26P/c1-8(37)32-13-16(41)14(39)10(5-34)51-28(13)56-25-19(44)18(43)23(12(7-36)58-59(48,49)50-3-2-31)54-30(25)55-24-21(46)27(47)53-22(9(38)4-33)26(24)57-29-20(45)17(42)15(40)11(6-35)52-29/h9-30,33-36,38-47H,2-7,31H2,1H3,(H,32,37)(H,48,49)/t9-,10+,11+,12-,13+,14+,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+/m0/s1
Topological polar surface area: 459.0
XLogP: -13.5
The molecule is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][P][C][S][C@H1][Branch1][S][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
Topological polar surface area: 163.0
XLogP: 0.2
The molecule is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin.
IUPAC name: (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
SMILES: N[C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1
Topological polar surface area: 159.0
XLogP: -2.4
The molecule is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium.
IUPAC name: disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate
SMILES: N=c1nc([O-])c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH]c2[nH]1.O.O.O.O.O.O.O.[Na+].[Na+]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C].[O].[O].[O].[O].[O].[O].[O].[Na+1].[Na+1]
InChI: InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1
Topological polar surface area: 200.0
The molecule is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.
IUPAC name: 2-carbamoyloxypropyl(trimethyl)azanium
SMILES: CC(C[N+](C)(C)C)OC(=N)O
SELFIES: [C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
Topological polar surface area: 52.3
XLogP: 0.0
The molecule is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid.
IUPAC name: [(1R,2R,4R,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1
Topological polar surface area: 85.4
XLogP: 1.9
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-3-[hydroxy-[2-(octadecanoylamino)ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/b29-26-,30-27-/t56-/m1/s1
Topological polar surface area: 138.0
XLogP: 21.5
The molecule is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-).
IUPAC name: heptanedioate
SMILES: O=C([O-])CCCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 80.3
XLogP: 1.8
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. It derives from a L-tryptophan and a L-isoleucine.
IUPAC name: (2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,13-,15-/m0/s1
Topological polar surface area: 108.0
XLogP: -0.7
The molecule is a carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a hydroxy monocarboxylic acid and a carboxylic ester. It is a conjugate acid of a 3-hydroxydecanoyl-3-hydroxydecanoate.
IUPAC name: 3-(3-hydroxydecanoyloxy)decanoic acid
SMILES: CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)
Topological polar surface area: 83.8
XLogP: 5.8
The molecule is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.
IUPAC name: 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea
SMILES: CCOP(=O)(OCC)C(C)N=C(O)N(CCCl)N=O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][Branch1][C][C][N][=C][Branch1][C][O][N][Branch1][Ring2][C][C][Cl][N][=O]
InChI: InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)
Topological polar surface area: 97.3
XLogP: 0.9
The molecule is an organosulfonate oxoanion that is the conjugate base of nuclear fast red free acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a nuclear fast red free acid.
IUPAC name: 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILES: Nc1c(O)c(S(=O)(=O)O)c([O-])c2c1C(=O)c1ccccc1C2=O
SELFIES: [N][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][O-1][C][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)/p-1
Topological polar surface area: 166.0
XLogP: 1.8
The molecule is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine.
IUPAC name: (2S)-2-azaniumyl-3-(3-hydroxyphenyl)propanoate
SMILES: N[C@@H](Cc1cccc(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 88.0
XLogP: -1.1
The molecule is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
SELFIES: [C][C@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch2][Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][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][Ring2][Ring1][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@][Ring2][Ring2][=Branch1][Branch1][C][C][C@H1][Ring2][Ring2][O][C][C][C@][Ring2][Ring2][#C][Branch1][C][C][C@@][Ring2][Branch1][Ring1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch2][C]
InChI: InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,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+/m0/s1
Topological polar surface area: 276.0
XLogP: 0.1
The molecule is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,4S,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILES: C=C1[C@@H](O)[C@@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O
SELFIES: [C][=C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][O][C][C@][C@H1][Ring1][=Branch1][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@H1][Ring1][=C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@][Ring2][Ring1][O][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1
Topological polar surface area: 154.0
XLogP: -2.8
The molecule is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.
IUPAC name: 5-oxohexanoic acid
SMILES: CC(=O)CCCC(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: -0.3
The molecule is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)/C=C/c1ccc([O-])c([O-])c1
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-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2]
InChI: InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 441.0
XLogP: -4.6