introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has a role as an antifungal agent. It is a conjugate base of a 2,4-diacetylphloroglucinol.
IUPAC name: 2,6-diacetyl-3,5-dihydroxyphenolate
SMILES: CC(=O)c1c([O-])cc(O)c(C(C)=O)c1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][O][O]
InChI: InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3/p-1
Topological polar surface area: 97.7
XLogP: 2.0
The molecule is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib.
IUPAC name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
SELFIES: [C][C@@H1][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
Topological polar surface area: 78.0
XLogP: 3.7
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a cis-4-coumaric acid.
IUPAC name: (2R,3S)-2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILES: O=C(/C=C\c1ccc(O)cc1)O[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][=C][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3-/t10-,11+/m1/s1
Topological polar surface area: 141.0
XLogP: 0.4
The molecule is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[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][Ring2][#Branch2][O][C][C@H1][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][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]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
IUPAC name: (9Z,11R,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C@@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/b4-3-,14-11-,15-12-/t17-/m0/s1
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
IUPAC name: (12R)-7-chloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-12-carboxamide
SMILES: CN=C(O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n21
SELFIES: [C][N][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H16ClN3O4/c1-23-20(27)21(28)19(26)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)21/h3-9,24,28H,1-2H3,(H,23,27)/t21-/m1/s1
Topological polar surface area: 96.4
XLogP: 3.4
The molecule is an polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin. It has a role as a plant metabolite. It is a conjugate base of a pectin.
IUPAC name: (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1
Topological polar surface area: 130.0
XLogP: -1.7
The molecule is a tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
IUPAC name: 1,3,5-trichloro-2-(4-chlorophenyl)benzene
SMILES: Clc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1
SELFIES: [Cl][C][=C][C][=C][Branch1][S][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][#C]
InChI: InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H
Topological polar surface area: 0.0
XLogP: 6.3
The molecule is a branched amino octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues. It is a glucosamine oligosaccharide and an amino octasaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-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)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(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]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch2][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][#Branch1][#Branch1][O][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][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@@H1][Ring2][Ring2][N][C][O][C@@H1][Ring2][Branch1][Branch2][O][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][Ring2][=Branch1][=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]
InChI: InChI=1S/C52H88N2O39/c1-11-23(63)28(68)33(73)48(79-11)88-39-19(9-59)85-47(22(54-14(4)62)42(39)91-50-35(75)30(70)25(65)15(5-55)82-50)93-44-27(67)17(7-57)84-52(37(44)77)89-40-20(10-60)86-46(21(53-13(3)61)41(40)90-49-34(74)29(69)24(64)12(2)80-49)92-43-26(66)16(6-56)83-51(36(43)76)87-38-18(8-58)81-45(78)32(72)31(38)71/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,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-,48-,49-,50-,51-,52-/m0/s1
Topological polar surface area: 642.0
XLogP: -14.4
The molecule is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a member of catechols.
IUPAC name: 5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylideneoxolan-2-one
SMILES: C=C1CC(CCCCCCCCCc2cccc(O)c2O)OC1=O
SELFIES: [C][=C][C][C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][O][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2
Topological polar surface area: 66.8
XLogP: 6.0
The molecule is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.
IUPAC name: oxido-(oxido(dioxo)chromio)oxy-dioxochromium
SMILES: [Cr].[Cr].[O-].[O-].[O].[O].[O].[O].[O]
SELFIES: [Cr].[Cr].[O-1].[O-1].[OH0].[OH0].[OH0].[OH0].[OH0]
InChI: InChI=1S/2Cr.7O/q;;;;;;;2*-1
Topological polar surface area: 124.0
The molecule is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+).
IUPAC name: 3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one;dihydrochloride
SMILES: CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1.Cl.Cl
SELFIES: [C][C][O][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl].[Cl]
InChI: InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H
Topological polar surface area: 32.8
The molecule is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).
IUPAC name: (6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=N[C@H](C)C(=O)O)C(=O)O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][O][O][C@H1][C@H1][Branch2][Branch1][P][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring2][S][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][N][O]
InChI: InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1
Topological polar surface area: 451.0
XLogP: -8.6
The molecule is a monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is a 2-methyl-branched fatty aldehyde and a monounsaturated fatty aldehyde.
IUPAC name: 2-methylundec-10-enal
SMILES: C=CCCCCCCCC(C)C=O
SELFIES: [C][=C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h3,11-12H,1,4-10H2,2H3
Topological polar surface area: 17.1
XLogP: 4.4
The molecule is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.
IUPAC name: 3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine
SMILES: N=c1nc(N2CCCCC2)cc(N)n1O
SELFIES: [N][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][N][N][Ring1][=N][O]
InChI: InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2
Topological polar surface area: 88.9
XLogP: 1.2
The molecule is a nitrogen oxoanion. It is a conjugate base of a hyponitrous acid. It is a conjugate acid of a hyponitrite(2-).
IUPAC name: hydroxy(oxido)diazene
SMILES: [O-]N=NO
SELFIES: [O-1][N][=N][O]
InChI: InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1
Topological polar surface area: 68.0
XLogP: 0.0
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#20, an icas#20 and a (3R,11R)-3,11-dihydroxylauric acid.
IUPAC name: (3R,11R)-3-hydroxy-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydodecanoic acid
SMILES: C[C@H](CCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][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][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C27H39NO8/c1-17(10-6-4-3-5-7-11-19(29)14-25(31)32)34-27-23(30)15-24(18(2)35-27)36-26(33)21-16-28-22-13-9-8-12-20(21)22/h8-9,12-13,16-19,23-24,27-30H,3-7,10-11,14-15H2,1-2H3,(H,31,32)/t17-,18+,19-,23-,24-,27-/m1/s1
Topological polar surface area: 138.0
XLogP: 4.1
The molecule is a C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis.
IUPAC name: (Z)-hexadec-11-enoic acid
SMILES: CCCC/C=C\CCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-
Topological polar surface area: 37.3
XLogP: 6.1
The molecule is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
SELFIES: [C][C][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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C41H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t38?,39-,40+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.9
The molecule is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.
IUPAC name: (Z)-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic acid
SMILES: O=C(O)CCCCCCC/C=C\CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][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]
InChI: InChI=1S/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/b2-1-/t19-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 137.0
XLogP: 4.1
The molecule is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid.
IUPAC name: (5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][/C][=C][/C][=C][/C@@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 2.1
The molecule is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-).
IUPAC name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Branch2][#Branch2][O][C@@H1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][O][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Ring2][Ring2][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
Topological polar surface area: 444.0
XLogP: 2.4
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha.
IUPAC name: 3-[2-[[3-(2-carboxylatoethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][O][=C][/C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-
Topological polar surface area: 170.0
XLogP: 4.2
The molecule is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
IUPAC name: 2,2,4,6,6-pentamethylheptane
SMILES: CC(CC(C)(C)C)CC(C)(C)C
SELFIES: [C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
Topological polar surface area: 0.0
XLogP: 5.6
The molecule is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. It is a leukotriene and a methyl ester. It derives from a leukotriene E4.
IUPAC name: (2R)-2-amino-3-[(5S,6R,7E,9E,11Z,14Z)-5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanylpropanoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)OC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C24H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(31-19-20(25)24(28)29)21(26)16-15-18-23(27)30-2/h7-8,10-14,17,20-22,26H,3-6,9,15-16,18-19,25H2,1-2H3,(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1
Topological polar surface area: 135.0
XLogP: 2.4
The molecule is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate.
IUPAC name: 2-(2-oxo-3H-furan-5-yl)acetic acid
SMILES: O=C(O)CC1=CCC(=O)O1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)
Topological polar surface area: 63.6
XLogP: -0.3