introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.1
The molecule is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde.
IUPAC name: (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide
SMILES: CCCC[C@@H](C=O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(C)O
SELFIES: [C][C][C][C][C@@H1][Branch1][Ring1][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
Topological polar surface area: 104.0
XLogP: 3.0
The molecule is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).
IUPAC name: 3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1
Topological polar surface area: 326.0
XLogP: -6.2
The molecule is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
IUPAC name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC(C(=O)O)[C@]2(O)C(=O)CO
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][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1
Topological polar surface area: 132.0
XLogP: 0.8
The molecule is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid.
IUPAC name: methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
Topological polar surface area: 26.3
XLogP: 6.2
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-).
IUPAC name: (3R,8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
SMILES: C[C@H](CCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#C][C][C][C][C][C@@H1][Branch1][C][O][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/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11-,12-,13-,15-/m1/s1
Topological polar surface area: 116.0
XLogP: 0.2
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 101.0
XLogP: 2.8
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid.
IUPAC name: (5Z,8Z,11Z,13R)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
SMILES: CCCCC[C@@H]1O[C@H]1[C@H](O)/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1
Topological polar surface area: 72.9
XLogP: 4.8
The molecule is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol.
IUPAC name: 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
SMILES: OC[C@@H](O)[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
Topological polar surface area: 101.0
XLogP: 1.9
The molecule is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=N][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][O][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch2][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Ring2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@H1][Ring2][Ring2][#Branch2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@H1][Ring2][Branch1][S][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@H1][Ring2][#Branch1][=Branch1][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@@H1][Branch1][C][O][C@H1][Ring2][Branch2][N][O]
InChI: InChI=1S/C50H64N25O37P7/c51-36-21-41(61-6-56-36)71(11-66-21)46-31(81)26(76)16(102-46)1-97-114(85,86)107-32-27(77)17(103-47(32)72-12-67-22-37(52)57-7-62-42(22)72)2-98-115(87,88)108-33-28(78)18(104-48(33)73-13-68-23-38(53)58-8-63-43(23)73)3-99-116(89,90)109-34-29(79)19(105-49(34)74-14-69-24-39(54)59-9-64-44(24)74)4-100-117(91,92)110-35-30(80)20(5-101-118(93,94)112-119(95,96)111-113(82,83)84)106-50(35)75-15-70-25-40(55)60-10-65-45(25)75/h6-20,26-35,46-50,76-81H,1-5H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,51,56,61)(H2,52,57,62)(H2,53,58,63)(H2,54,59,64)(H2,55,60,65)(H2,82,83,84)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,46-,47-,48-,49-,50-/m1/s1
Topological polar surface area: 899.0
XLogP: -16.0
The molecule is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester.
IUPAC name: methyl (E)-11-[6-[(E)-3-hydroperoxypent-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]undec-10-enoate
SMILES: CCC(/C=C/C1C2CC(OO2)C1/C=C/CCCCCCCCC(=O)OC)OO
SELFIES: [C][C][C][Branch2][Ring1][S][/C][=C][/C][C][C][C][Branch1][Branch1][O][O][Ring1][Branch1][C][Ring1][#Branch1][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][O][O]
InChI: InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3/b12-10+,15-14+
Topological polar surface area: 74.2
XLogP: 4.9
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).
IUPAC name: pentanedioate
SMILES: O=C([O-])CCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2
Topological polar surface area: 80.3
XLogP: 1.0
The molecule is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.
IUPAC name: (2R,3S,4S,5S,6R)-4-[(2S,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)[C@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Ring1][S][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][#C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1
Topological polar surface area: 284.0
XLogP: -5.1
The molecule is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine.
IUPAC name: 6-chloro-1H-1,3,5-triazine-2,4-dione
SMILES: Oc1nc(O)nc(Cl)n1
SELFIES: [O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]
InChI: InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)
Topological polar surface area: 70.6
XLogP: 0.1
The molecule is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
Topological polar surface area: 91.2
XLogP: -1.6
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.
IUPAC name: [(2R,3R,4S,6R)-4-azaniumyl-3-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C[C@H](N)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][Branch2][O][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O-1]
InChI: InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1
Topological polar surface area: 244.0
XLogP: -4.5
The molecule is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
IUPAC name: 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methoxybenzenesulfonate
SMILES: COc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3
Topological polar surface area: 87.3
XLogP: 2.1
The molecule is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).
IUPAC name: N'-(3-aminopropyl)butane-1,4-diamine
SMILES: NCCCCNCCCN
SELFIES: [N][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Topological polar surface area: 64.099
XLogP: -1.0
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.
IUPAC name: (2Z)-2-(phosphomethylidene)butanedioate
SMILES: O=C([O-])C/C(=C/P(=O)=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][/C][=Branch1][#Branch1][=C][/P][=Branch1][C][=O][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H5O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2H,1H2,(H,6,7)(H,8,9)/p-2/b3-2-
Topological polar surface area: 120.0
XLogP: -0.8
The molecule is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.
IUPAC name: 3,4-dihydro-2H-pyrrole-2-carboxylate
SMILES: O=C([O-])C1CCC=N1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=N][Ring1][Branch1]
InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1
Topological polar surface area: 52.5
XLogP: 0.1
The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.
IUPAC name: 4-oxo-1H-quinoline-2-carboxylic acid
SMILES: O=C(O)c1cc(=O)c2ccccc2[nH]1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O]
InChI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Topological polar surface area: 66.4
XLogP: 1.3
The molecule is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.
IUPAC name: (2R,3R)-2,5-bis(azaniumyl)-3-methylpentanoate
SMILES: C[C@H](CC[NH3+])[C@@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][Ring2][C][C][NH3+1][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1
Topological polar surface area: 95.4
XLogP: -2.5
The molecule is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1.
IUPAC name: methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9R,10S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate
SMILES: COC(=O)c1ccc(O)c(N=C(O)CC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)[C@@H]3O)[C@H]42)c1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][N][O][C@@][Ring1][Branch1][Branch1][C][C][C@@H1][Ring1][=Branch2][O][C@H1][Ring1][O][Ring1][P][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H29NO8/c1-23(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-25-11-12-10-15(20(23)25)34-24(12,2)22(25)32/h4-6,9,12,15,20,22,27,30,32H,7-8,10-11H2,1-3H3,(H,26,29)/t12-,15+,20+,22+,23-,24-,25-/m1/s1
Topological polar surface area: 142.0
XLogP: 1.7
The molecule is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.
IUPAC name: heptacene
SMILES: c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H
Topological polar surface area: 0.0
XLogP: 8.6
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate.
IUPAC name: 13-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-36(39)40-34(30-26-6-4-2)31-27-23-20-17-16-18-21-24-28-32-35(37)38/h12-13,34H,3-11,14-33H2,1-2H3,(H,37,38)/b13-12-
Topological polar surface area: 63.6
XLogP: 14.4
The molecule is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=c1nc(O)cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=N][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 178.0
XLogP: -3.8
The molecule is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.5