introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carbohydrate acid derivative anion that is HP_dp02_0008 [alpha-Delta4,5-UA(2S)-(1->4)-alpha-D-GlcpNS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation. It is an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0008.
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2CO)O1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][Ring1][N]
InChI: InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
Topological polar surface area: 301.0
XLogP: -4.5
The molecule is an N-hydroxydocosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z)-3-hydroxydocos-13-enoyl. It has a role as a human urinary metabolite.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxydocos-13-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(O)CC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1
Topological polar surface area: 128.0
XLogP: 13.3
The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (Z)-(hydroxyimino)methyl group at position 6. It has been isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus. It has a role as a marine metabolite and a bacterial metabolite. It is an aromatic ether, an aldoxime, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
IUPAC name: (NZ)-N-[(4-methoxy-6-pyridin-2-ylpyridin-2-yl)methylidene]hydroxylamine
SMILES: COc1cc(/C=N\O)nc(-c2ccccn2)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring2][/C][=N][\O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C]
InChI: InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8-
Topological polar surface area: 67.6
XLogP: 1.5
The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It derives from an ethanol.
IUPAC name: ethyl butanoate
SMILES: CCCC(=O)OCC
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
Topological polar surface area: 26.3
XLogP: 1.3
The molecule is a linear amino tetrasaccharide comprising D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group attached at the 3-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)43-26(22)45-20-10(5-30)44-24(11(15(20)35)27-7(2)31)46-21-14(34)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24?,25-,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -7.4
The molecule is a beta-amino acid that is caprylic acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a beta-amino-fatty acid. It derives from an octanoic acid.
IUPAC name: 3-aminooctanoic acid
SMILES: CCCCCC(N)CC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-7(9)6-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Topological polar surface area: 63.3
XLogP: -1.1
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the phenolic hydroxy group of 1-naphthol. It has a role as a bacterial metabolite. It derives from a tetradecanoic acid and a 1-naphthol.
IUPAC name: naphthalen-1-yl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)Oc1cccc2ccccc12
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-24(25)26-23-19-15-17-21-16-13-14-18-22(21)23/h13-19H,2-12,20H2,1H3
Topological polar surface area: 26.3
XLogP: 9.0
The molecule is a tetritol that is erythritol substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from an erythritol.
IUPAC name: (2R,3S)-2-methylbutane-1,2,3,4-tetrol
SMILES: C[C@@](O)(CO)[C@@H](O)CO
SELFIES: [C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m0/s1
Topological polar surface area: 80.9
XLogP: -2.2
The molecule is tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cyclohexa-1,5-diene-1-carbonyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.3
The molecule is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a secondary carboxamide, a member of pyrazoles, a dichlorobenzene and a member of piperidines.
IUPAC name: 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
SMILES: O=C(NC1CCNCC1)c1n[nH]cc1N=C(O)c1c(Cl)cccc1Cl
SELFIES: [O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
Topological polar surface area: 98.9
XLogP: 2.6
The molecule is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the four triphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-triphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-triphosphate.
IUPAC name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-4/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 277.0
XLogP: -3.9
The molecule is a polycyclic cage that is the methyl ester derivative of platencin A2. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A2.
IUPAC name: methyl 2,4-dihydroxy-3-[3-[(1R,5S,6R,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate
SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)OC)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3
SELFIES: [C][=C][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C@@H1][Ring2][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][=N][C@@H1][Branch1][C][O][C][Ring2][Ring1][=C]
InChI: InChI=1S/C25H29NO7/c1-13-11-25-9-6-19(29)24(2,18(25)10-15(13)17(28)12-25)8-7-20(30)26-21-16(27)5-4-14(22(21)31)23(32)33-3/h4-6,9,15,17-18,27-28,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t15-,17-,18-,24-,25+/m0/s1
Topological polar surface area: 133.0
XLogP: 2.3
The molecule is an icosanoid anion that is the conjugate base of 8(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of an 8(S)-HETE.
IUPAC name: (5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a human metabolite and a mouse metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It derives from an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
IUPAC name: 2-(2-hydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1ccccc1O
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Topological polar surface area: 57.5
XLogP: 0.9
The molecule is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-fructofuranose 1-phosphate.
IUPAC name: [(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -4.1
The molecule is an organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-C-(indol-3-yl)glycerol 3-phosphate.
IUPAC name: [2,3-dihydroxy-3-(1H-indol-3-yl)propyl] phosphate
SMILES: O=P([O-])([O-])OCC(O)C(O)c1c[nH]c2ccccc12
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2
Topological polar surface area: 129.0
XLogP: -1.4
The molecule is an N-(polyunsaturated fatty acyl)ethanolamine that is anandamide in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and an endocannabinoid. It derives from an anandamide and a 20-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-20-hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
SMILES: OCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCO
SELFIES: [O][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][C][O]
InChI: InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-
Topological polar surface area: 69.6
XLogP: 3.8
The molecule is an organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a L-histidinal.
IUPAC name: [(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]azanium
SMILES: [NH3+][C@H](C=O)Cc1cnc[nH]1
SELFIES: [NH3+1][C@H1][Branch1][Ring1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1
Topological polar surface area: 73.4
XLogP: -1.0
The molecule is an optically active form of lactate having (R)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-lactic acid. It is an enantiomer of a (S)-lactate.
IUPAC name: (2R)-2-hydroxypropanoate
SMILES: C[C@@H](O)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1
Topological polar surface area: 60.4
XLogP: 0.2
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a dimethoxybenzene, a member of phenols and a primary alcohol.
IUPAC name: (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3cccc(O)c3OC)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Branch2][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C31H36O11/c1-36-23-10-16(8-9-21(23)33)28-19-14-41-29(20(19)15-40-28)17-11-24(37-2)31(25(12-17)38-3)42-26(13-32)27(35)18-6-5-7-22(34)30(18)39-4/h5-12,19-20,26-29,32-35H,13-15H2,1-4H3/t19-,20-,26+,27-,28+,29+/m1/s1
Topological polar surface area: 146.0
XLogP: 2.4
The molecule is a fatty amide resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of dopamine. It is present as an endogenous compound in the mammalian brain. It is a monocarboxylic acid amide, a fatty amide and a member of catechols. It derives from a hexadecanoic acid and a dopamine.
IUPAC name: N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=NCCc1ccc(O)c(O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)
Topological polar surface area: 69.6
XLogP: 6.6
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a benzylnitrilo group at position 4. It is a member of quinazolines, a secondary amino compound and a member of benzenes.
IUPAC name: N-benzylquinazolin-4-amine
SMILES: c1ccc(CN=c2[nH]cnc3ccccc23)cc1
SELFIES: [C][=C][C][=C][Branch1][P][C][N][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
Topological polar surface area: 37.8
XLogP: 3.9
The molecule is a hydrate that is the dihydrate form of calcium chloride. It is a hydrate, a calcium salt and an inorganic chloride. It contains a calcium dichloride.
IUPAC name: calcium;dichloride;dihydrate
SMILES: O.O.[Ca+2].[Cl-].[Cl-]
SELFIES: [O].[O].[Ca+2].[Cl-1].[Cl-1]
InChI: InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
Topological polar surface area: 2.0
The molecule is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][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][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)17(37)11(5-32)48-28(24)49-23-14(30-9(3)34)25(43)46-12(18(23)38)6-44-26-13(29-8(2)33)19(39)16(36)10(4-31)47-26/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -7.4
The molecule is a chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has a role as a metabolite. It is a chlorocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 2-chloroacrylate.
IUPAC name: 2-chloroprop-2-enoic acid
SMILES: C=C(Cl)C(=O)O
SELFIES: [C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is a conjugate base of a (+)-jasmonic acid.
IUPAC name: 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1
Topological polar surface area: 57.2
XLogP: 2.2
The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin guanine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(VI)-molybdopterin guanine dinucleotide.
IUPAC name: [[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;dioxomolybdenum(2+)
SMILES: N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)[C@@H]1N2.[Mo+2].[O].[O]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C@@H1][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[Mo+2].[OH0].[OH0]
InChI: InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-4/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1
Topological polar surface area: 380.0
The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-hexadecyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-3-hexadecoxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/p-2/t19-/m1/s1
Topological polar surface area: 102.0
XLogP: 5.3