introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.
IUPAC name: (3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3[C@H](O[C@@H]4[C@@H](O[C@@H]5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@H1][Branch2][Branch1][#C][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30+/m1/s1
Topological polar surface area: 427.0
XLogP: -9.0
The molecule is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
Topological polar surface area: 77.4
XLogP: 5.3
The molecule is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+).
IUPAC name: acridin-9-amine
SMILES: N=c1c2ccccc2[nH]c2ccccc12
SELFIES: [N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
Topological polar surface area: 38.9
XLogP: 2.8
The molecule is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound.
IUPAC name: [(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILES: CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O
SELFIES: [C][O][C@@H1][C][C@H1][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1
Topological polar surface area: 82.1
XLogP: 5.2
The molecule is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,29,31,42H,6-7,9,11-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,31-29-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 11.9
The molecule is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OCCC(C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Branch1][C][C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C33H60NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h14,16,18,23,27,29-33,35,37-38H,8-13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-1/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1
Topological polar surface area: 158.0
XLogP: 6.4
The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.
IUPAC name: [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILES: CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)O)OC=C2C1=O
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][O][O][C][=C][Ring1][O][C][Ring1][P][=O]
InChI: InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3
Topological polar surface area: 110.0
XLogP: 2.0
The molecule is a branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-hydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][N][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][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][N][=C][Branch1][C][C][O][C@@H1][Ring2][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][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C32H54N4O21/c1-9(40)33-17-24(47)21(44)13(5-37)53-30(17)51-8-16-27(56-31-18(34-10(2)41)25(48)22(45)14(6-38)54-31)28(20(29(50)52-16)36-12(4)43)57-32-19(35-11(3)42)26(49)23(46)15(7-39)55-32/h13-32,37-39,44-50H,5-8H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30-,31+,32+/m1/s1
Topological polar surface area: 383.0
XLogP: -7.9
The molecule is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.
IUPAC name: (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc([S-])[nH]1)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][N][=C][Branch1][C][S-1][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Topological polar surface area: 96.3
XLogP: 0.3
The molecule is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-).
IUPAC name: 2-oxo-3-sulfinopropanoic acid
SMILES: O=C(O)C(=O)CS(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
Topological polar surface area: 111.0
XLogP: -1.0
The molecule is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It derives from a L-gulonic acid.
IUPAC name: (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
SMILES: O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O
SELFIES: [O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
Topological polar surface area: 107.0
XLogP: -2.0
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
IUPAC name: 1-(1H-imidazol-5-yl)propan-2-amine
SMILES: CC(N)Cc1cnc[nH]1
SELFIES: [C][C][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)
Topological polar surface area: 54.7
XLogP: -0.3
The molecule is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-4,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,16,18-21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 2.0
The molecule is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
IUPAC name: (2S,3R,4R,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
SMILES: [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C
SELFIES: [C-1][#N+1][C@@H1][C@@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][=C]
InChI: InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1
Topological polar surface area: 20.2
XLogP: 5.1
The molecule is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
IUPAC name: 3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1
Topological polar surface area: 96.7
XLogP: 4.1
The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone.
IUPAC name: 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILES: CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O
SELFIES: [C][C][Branch1][C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][F][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
Topological polar surface area: 55.8
XLogP: 4.7
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a conjugate base of a 20-hydroxyprostaglandin E2.
IUPAC name: (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILES: O=C([O-])CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 118.0
XLogP: 1.9
The molecule is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a ternatin C5(2-).
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][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][Branch1][C][O][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][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1
Topological polar surface area: 403.0
The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B.
IUPAC name: 6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-5-olate
SMILES: COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3cc2c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][C][Ring1][=N][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O5/c1-8-4-11(17)15-13(21-8)6-9-5-10(19-2)7-12(20-3)14(9)16(15)18/h4-7,18H,1-3H3/p-1
Topological polar surface area: 67.8
XLogP: 3.4
The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.
IUPAC name: [(E)-hex-2-enyl] acetate
SMILES: CCC/C=C/COC(C)=O
SELFIES: [C][C][C][/C][=C][/C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
Topological polar surface area: 26.3
XLogP: 2.0
The molecule is a dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has a role as an epitope and a xenobiotic. It derives from a 1,2-dichlorobenzene.
IUPAC name: 3,4-dichloroaniline
SMILES: Nc1ccc(Cl)c(Cl)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Topological polar surface area: 26.0
XLogP: 2.7
The molecule is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has a role as a coenzyme. It is a dialkyl phosphate anion, a ribitol phosphate, a member of pyrimidoquinolines and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3. It is a conjugate acid of a coenzyme alpha-F420-3(6-).
IUPAC name: (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c([O-])nc(O)nc21)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Topological polar surface area: 446.0
XLogP: -3.3
The molecule is a cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds. It is a cyclic oligosaccharide and a maltodextrin.
IUPAC name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane-21,22,23,24,25,26,27,28-octol
SMILES: OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
SELFIES: [O][C][C@H1][O][C@@H1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C@H1][Ring2][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][O][C@@H1][Ring1][=C][C][O][O][C@@H1][Ring2][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring2][Ring2][C][O]
InChI: InChI=1S/C24H40O20/c25-1-5-17-9(29)13(33)21(37-5)42-18-6(2-26)39-23(15(35)11(18)31)44-20-8(4-28)40-24(16(36)12(20)32)43-19-7(3-27)38-22(41-17)14(34)10(19)30/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
Topological polar surface area: 317.0
XLogP: -8.6