introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrate that is the heptahydrate form of ferrous ammonium sulfate. It contains a ferrous ammonium sulfate (anhydrous).
IUPAC name: diazanium;iron(2+);disulfate;heptahydrate
SMILES: N.N.O.O.O.O.O.O.O.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Fe+2]
SELFIES: [N].[N].[O].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O][O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+2]
InChI: InChI=1S/Fe.2H3N.2H2O4S.7H2O/c;;;2*1-5(2,3)4;;;;;;;/h;2*1H3;2*(H2,1,2,3,4);7*1H2/q+2;;;;;;;;;;;/p-2
Topological polar surface area: 186.0
The molecule is a fatty acid-taurine conjugate derived from tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyltaurine(1-).
IUPAC name: 2-(tetradecanoylamino)ethanesulfonic acid
SMILES: CCCCCCCCCCCCCC(O)=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)
Topological polar surface area: 91.8
XLogP: 4.7
The molecule is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-valine, and L-tyrosine units joined in sequence. It derives from a L-aspartic acid, a L-phenylalanine, a L-valine and a L-tyrosine.
IUPAC name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H34N4O8/c1-15(2)23(26(37)30-21(27(38)39)13-17-8-10-18(32)11-9-17)31-25(36)20(12-16-6-4-3-5-7-16)29-24(35)19(28)14-22(33)34/h3-11,15,19-21,23,32H,12-14,28H2,1-2H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)/t19-,20-,21-,23-/m0/s1
Topological polar surface area: 208.0
XLogP: -2.8
The molecule is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate base of a dehydrocoformycin.
IUPAC name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-3-ium-8-one
SMILES: OC[C@H]1O[C@@H]([n+]2c[nH]c3c2=NC=NCC=3O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][N+1][=C][NH1][C][C][Ring1][Branch1][=N][C][=N][C][C][=Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/p+1/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 131.0
XLogP: -1.9
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a 3-methyl fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-3-methylhexanoic acid.
IUPAC name: 3-hydroxy-3-methylhexanoate
SMILES: CCCC(C)(O)CC(=O)[O-]
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1
Topological polar surface area: 60.4
XLogP: 1.2
The molecule is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2.
IUPAC name: tin-119
SMILES: [Sn]
SELFIES: [Sn]
InChI: InChI=1S/Sn/i1+0
Topological polar surface area: 0.0
The molecule is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a heptadecanoic acid.
IUPAC name: [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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][Branch1][C][C][C]
InChI: InChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1
Topological polar surface area: 108.0
XLogP: 12.0
The molecule is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11S)-11-hydroperoxylinoleate.
IUPAC name: (9Z,11R,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
SMILES: CCCCC/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-1][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1
Topological polar surface area: 69.6
XLogP: 6.2
The molecule is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of a 5-hydroxyimidazole-4-acetate.
IUPAC name: 2-(4-hydroxy-1H-imidazol-5-yl)acetic acid
SMILES: O=C(O)Cc1nc[nH]c1O
SELFIES: [O][=C][Branch1][C][O][C][C][N][=C][NH1][C][=Ring1][Branch1][O]
InChI: InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 86.2
XLogP: -0.5
The molecule is a ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is a ketone and an ether.
IUPAC name: 4-propoxybutan-2-one
SMILES: CCCOCCC(C)=O
SELFIES: [C][C][C][O][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H14O2/c1-3-5-9-6-4-7(2)8/h3-6H2,1-2H3
Topological polar surface area: 26.3
XLogP: 0.6
The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and an olefinic compound.
IUPAC name: 4-methyl-2-(2-methylprop-1-enyl)oxane
SMILES: CC(C)=CC1CC(C)CCO1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
Topological polar surface area: 9.2
XLogP: 2.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#30. It derives from an oscr#30. It is a conjugate acid of an oscr#30-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H78N7O21P3S/c1-29-30(52)24-31(53)43(69-29)66-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34(55)76-23-21-46-33(54)19-20-47-41(58)38(57)44(2,3)26-68-75(64,65)72-74(62,63)67-25-32-37(71-73(59,60)61)36(56)42(70-32)51-28-50-35-39(45)48-27-49-40(35)51/h27-32,36-38,42-43,52-53,56-57H,4-26H2,1-3H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/t29-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1
Topological polar surface area: 448.0
XLogP: 0.5
The molecule is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)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][=Branch1][=N][O][C@@H1][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][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][Ring2][=Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C32H54N4O21/c1-9(40)33-17-26(49)27(15(7-39)52-29(17)50)56-32-20(36-12(4)43)28(57-31-19(35-11(3)42)25(48)22(45)14(6-38)54-31)23(46)16(55-32)8-51-30-18(34-10(2)41)24(47)21(44)13(5-37)53-30/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: -8.5
The molecule is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is a member of cyclopropanes, a member of pyrazoles, an organobromine compound, a chloropyridine, a secondary carboxamide, a member of monochlorobenzenes and a member of bromobenzenes.
IUPAC name: 5-bromo-N-[2-bromo-4-chloro-6-(1-cyclopropylethylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
SMILES: CC(N=C(O)c1cc(Cl)cc(Br)c1N=C(O)c1cc(Br)nn1-c1ncccc1Cl)C1CC1
SELFIES: [C][C][Branch2][Ring2][N][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)
Topological polar surface area: 88.9
XLogP: 6.3
The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine.
IUPAC name: 1,5-dimethyl-4-(methylamino)-2-phenylpyrazol-3-one
SMILES: CNc1c(C)n(C)n(-c2ccccc2)c1=O
SELFIES: [C][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
InChI: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
Topological polar surface area: 35.6
XLogP: 0.8
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.
IUPAC name: 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILES: COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1
SELFIES: [C][O][C][C][=C][Branch1][=N][/C][=C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#C]
InChI: InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+
Topological polar surface area: 52.6
XLogP: 1.9
The molecule is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin.
IUPAC name: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1
Topological polar surface area: 127.0
XLogP: 1.5
The molecule is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 19, 22, 25 ,28 and 31 (the 19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and a tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate.
IUPAC name: (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)O
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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 13.2
The molecule is an organochlorine compound, a nitrile, a terminal acetylenic compound and a biaryl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide.
IUPAC name: 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile
SMILES: C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2
SELFIES: [C][#C][C][N][Branch1][C][C][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=N][N][C][=Branch1][Branch1][=C][Ring1][Branch1][Cl][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3
Topological polar surface area: 62.7
XLogP: 2.2
The molecule is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is a monocarboxylic acid, a member of catechols and a (dihydroxyphenyl)propanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate.
IUPAC name: 3-(3,4-dihydroxyphenyl)propanoic acid
SMILES: O=C(O)CCc1ccc(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Topological polar surface area: 77.8
XLogP: -0.5
The molecule is the organophosphate oxoanion formed by proton loss from each of the phospho groups of dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate It is a conjugate base of a dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-aminopropyl phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OCCCN)O[C@H](CO)[C@@H](OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][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-1][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C19H37N3O17P2/c1-8(25)21-12-15(28)14(27)10(6-23)35-18(12)39-41(32,33)37-17-11(7-24)36-19(13(16(17)29)22-9(2)26)38-40(30,31)34-5-3-4-20/h10-19,23-24,27-29H,3-7,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)(H,32,33)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1
Topological polar surface area: 321.0
XLogP: -7.1
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an aromatic amide and an organosulfonic acid.
IUPAC name: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
SMILES: CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)COC
SELFIES: [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C]
InChI: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
Topological polar surface area: 92.3
XLogP: 1.4
The molecule is the simplest member of the class of dihydroflavonols that is flavanone with a hydroxy substituent at the 3-position. It is a member of dihydroflavonols and a secondary alpha-hydroxy ketone.
IUPAC name: 3-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1c2ccccc2OC(c2ccccc2)C1O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][O]
InChI: InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H
Topological polar surface area: 46.5
XLogP: 2.4
The molecule is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organic heteropentacyclic compound and a primary alcohol.
IUPAC name: [(1R,10S,11S,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl]methanol
SMILES: CC[C@@H]1CN2CC[C@@]34C(=Nc5ccccc53)[C@@H](CO)[C@H]1C[C@H]24
SELFIES: [C][C][C@@H1][C][N][C][C][C@@][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][C][C][C@H1][Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17,22H,2,7-11H2,1H3/t12-,13+,14+,17+,19-/m1/s1
Topological polar surface area: 35.8
XLogP: 2.0
The molecule is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine.
IUPAC name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-azaniumylhexanoyl]amino]propanoyl]amino]propanoate
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](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=N)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][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-1][C@H1][Branch2][=Branch1][Ring1][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][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][C@H1][Ring2][Branch1][=C][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1
Topological polar surface area: 540.0
XLogP: 9.8
The molecule is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group.
IUPAC name: 3-cyclopentylpropanoic acid
SMILES: O=C(O)CCC1CCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.3