introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrapeptide composed of L-asparagine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H35N5O7/c1-9(2)5-12(22-16(27)11(20)7-15(21)26)17(28)23-13(6-10(3)4)18(29)24-14(8-25)19(30)31/h9-14,25H,5-8,20H2,1-4H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 214.0
XLogP: -4.1
The molecule is a steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(4)-dafachronic acid.
IUPAC name: (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]
SELFIES: [C][C@H1][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 57.2
XLogP: 7.7
The molecule is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.
IUPAC name: 2,3-dihydro-1H-indene
SMILES: c1ccc2c(c1)CCC2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Topological polar surface area: 0.0
XLogP: 3.2
The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (1'S,5'S)-5'-hydroxyaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a (1'S,5'S)-5'-hydroxyaverantin.
IUPAC name: 2-[(1S,5S)-1,5-dihydroxyhexyl]-3,6,8-trihydroxy-9,10-dioxoanthracen-1-olate
SMILES: C[C@H](O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O
SELFIES: [C][C@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/p-1/t8-,12-/m0/s1
Topological polar surface area: 158.0
XLogP: 3.2
The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate.
IUPAC name: (2S,3S,4R,5S,6R)-5-acetamido-3-[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-3-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](C)[C@H](N=C(C)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [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][\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][\C][C][/C][Branch1][C][C][=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][Ring1][C][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1
Topological polar surface area: 383.0
XLogP: 12.8
The molecule is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).
IUPAC name: N'-(4-aminobutyl)butane-1,4-diamine
SMILES: NCCCCNCCCCN
SELFIES: [N][C][C][C][C][N][C][C][C][C][N]
InChI: InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Topological polar surface area: 64.099
XLogP: -0.7
The molecule is an ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 17.1
XLogP: 8.8
The molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).
IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
Topological polar surface area: 141.0
XLogP: 0.2
The molecule is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][S][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
Topological polar surface area: 116.0
XLogP: 1.9
The molecule is a tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is a tripeptide and an organoiodine compound.
IUPAC name: 2-[[2-[[2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILES: NC(Cc1cc(I)c(O)c(I)c1)C(O)=NC(Cc1cc(I)c(O)c(I)c1)C(O)=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
SELFIES: [N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H23I6N3O7/c28-13-1-10(2-14(29)22(13)37)7-19(34)25(40)35-20(8-11-3-15(30)23(38)16(31)4-11)26(41)36-21(27(42)43)9-12-5-17(32)24(39)18(33)6-12/h1-6,19-21,37-39H,7-9,34H2,(H,35,40)(H,36,41)(H,42,43)
Topological polar surface area: 182.0
XLogP: 2.8
The molecule is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-).
IUPAC name: (10E,12Z)-9-oxooctadeca-10,12-dienoic acid
SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
Topological polar surface area: 54.4
XLogP: 5.2
The molecule is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-).
IUPAC name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](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][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
Topological polar surface area: 157.0
XLogP: -0.8
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycocyanobilin.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)/N=C(O)[C@@H]/1C
SELFIES: [C][/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][Ring1][C][C][=C][Ring1][Branch2][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][Branch1][C][O][C@@H1][-/Ring2][Ring2][Branch2][C]
InChI: InChI=1S/C33H38N4O6/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/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,24-13-,27-14-,28-15-/t19-/m1/s1
Topological polar surface area: 167.0
XLogP: 3.8
The molecule is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It derives from a chlorhexidine.
IUPAC name: (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILES: N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [N][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
Topological polar surface area: 455.0
The molecule is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-glucose 1-phosphate.
IUPAC name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 163.0
XLogP: -4.0
The molecule is a tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has a role as a fungal metabolite. It is a carbotricyclic compound, a sesterterpene and a polycyclic olefin.
IUPAC name: (1R,3E,7E,11R,12R,15S,16R)-1,4,8,12-tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene
SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@][Branch1][C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C@H1][Ring1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1
Topological polar surface area: 0.0
XLogP: 8.2
The molecule is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)13(28)15(14)34-18-12(27)10(25)8(23)5(2-20)32-18/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 branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is a glycoside and a trisaccharide derivative.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-2-methyl-6-propoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][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][#Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C23H41NO14/c1-5-6-33-23-20(38-22-18(32)17(31)13(27)8(2)34-22)19(14(28)9(3)35-23)37-21-12(24-10(4)26)16(30)15(29)11(7-25)36-21/h8-9,11-23,25,27-32H,5-7H2,1-4H3,(H,24,26)/t8-,9-,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23+/m0/s1
Topological polar surface area: 226.0
XLogP: -3.3
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a primary alcohol.
IUPAC name: 4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one
SMILES: O=C(CCCCCCCCCCCCCCO)Cc1cc(O)cc(=O)o1
SELFIES: [O][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C21H34O5/c22-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(23)15-20-16-19(24)17-21(25)26-20/h16-17,22,24H,1-15H2
Topological polar surface area: 83.8
XLogP: 5.0
The molecule is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 253.0
XLogP: -5.2
The molecule is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone.
IUPAC name: 2-(hydroxymethyl)benzene-1,4-diol
SMILES: OCc1cc(O)ccc1O
SELFIES: [O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
Topological polar surface area: 60.7
XLogP: 0.7
The molecule is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has a role as a photosensitizing agent and a plant metabolite.
IUPAC name: diphenylmethanone
SMILES: O=C(c1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Topological polar surface area: 17.1
XLogP: 3.4
The molecule is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.
IUPAC name: 4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
SMILES: CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
SELFIES: [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
Topological polar surface area: 72.7
XLogP: 3.4