introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
IUPAC name: (3S,5S,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(CO)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1
Topological polar surface area: 40.5
XLogP: 7.3
The molecule is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.
IUPAC name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
SMILES: O=C(O)CC(O)(CC(=O)C(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
Topological polar surface area: 149.0
XLogP: -1.8
The molecule is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.
IUPAC name: (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol
SMILES: COc1ccc2cc([C@H](C)CO)ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1
Topological polar surface area: 29.5
XLogP: 3.1
The molecule is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation.
IUPAC name: 4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzene-1,3-dicarboxylic acid
SMILES: CCN1c2cc3[o+]c4cc5c(cc4c(-c4ccc(C(=O)O)cc4C(=O)O)c3cc2C(C)=CC1(C)C)C(C)=CC(C)(C)N5CC
SELFIES: [C][C][N][C][=C][C][=O+1][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][C][=C][C][Ring2][Ring1][#C][Branch1][C][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][P][C][C]
InChI: InChI=1S/C37H38N2O5/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43)/p+1
Topological polar surface area: 90.1
XLogP: 4.9
The molecule is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).
IUPAC name: hydrogen phosphate
SMILES: O=P([O-])([O-])O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2
Topological polar surface area: 83.4
XLogP: -2.3
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.
IUPAC name: 3-(2,4-dihydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-4-oxochromen-5-olate
SMILES: COc1cc2occ(-c3ccc([O-])cc3O)c(=O)c2c(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1
Topological polar surface area: 99.0
XLogP: 4.7
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE.
IUPAC name: (6Z,8E,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
SMILES: CCCCC/C=C\CC(/C=C/C=C\CCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][=C][/C][=C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+
Topological polar surface area: 69.6
XLogP: 5.5
The molecule is a hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It contains a beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring2][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][Ring2][Ring2][O][O][C@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C39H69NO30/c1-10-16(46)29(27(57)37(60-10)67-30-19(49)13(7-43)61-34(26(30)56)59-4-2-3-40)66-38-28(58)31(20(50)14(8-44)64-38)68-39-33(70-36-25(55)23(53)18(48)12(6-42)63-36)32(21(51)15(9-45)65-39)69-35-24(54)22(52)17(47)11(5-41)62-35/h10-39,41-58H,2-9,40H2,1H3/t10-,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+,37-,38-,39-/m0/s1
Topological polar surface area: 501.0
XLogP: -10.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a linoleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][O][C][C][N]
InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.7
The molecule is a carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has a role as a plant metabolite. It is a carotenone, an enone, a diketone and a methyl ketone.
IUPAC name: (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
SMILES: CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
Topological polar surface area: 34.1
XLogP: 11.8
The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-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] 16-methyl-3-oxoheptadecanethioate
SMILES: CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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]
InChI: InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.2
The molecule is a bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.
IUPAC name: (4E,8E)-4,8,11,14,14-pentamethylbicyclo[9.4.0]pentadeca-1(15),4,8-triene
SMILES: C/C1=C\CC2(C)CCC(C)(C)C=C2CC/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32/c1-16-7-6-8-17(2)11-12-20(5)14-13-19(3,4)15-18(20)10-9-16/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+
Topological polar surface area: 0.0
XLogP: 5.9
The molecule is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a glycosyloxyflavone, a monohydroxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
IUPAC name: 2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][#Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][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][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S][O][C][=C][C][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)25(12-34)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(10-22(27)47-20)46-33-31(42)30(41)29(40)26(13-35)49-33/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28+,29+,30-,31+,33+/m0/s1
Topological polar surface area: 244.0
XLogP: 1.0
The molecule is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound.
IUPAC name: (1R,9S,14E)-2,11-dihydroxy-14-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES: C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(O)=N[C@@]31N(O)c1ccccc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][/C][=Branch1][=Branch2][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@][Ring1][N][Ring2][Ring1][C][N][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
Topological polar surface area: 122.0
XLogP: 2.5
The molecule is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).
IUPAC name: methyl hydrogen sulfate
SMILES: COS(=O)(=O)O
SELFIES: [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
Topological polar surface area: 72.0
XLogP: -0.8
The molecule is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][O][C@@H1][Ring2][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
Topological polar surface area: 350.0
XLogP: -8.5
The molecule is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic.
IUPAC name: 5-methyl-1-phenylpyridin-2-one
SMILES: Cc1ccc(=O)n(-c2ccccc2)c1
SELFIES: [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N]
InChI: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
Topological polar surface area: 20.3
XLogP: 1.9
The molecule is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid.
IUPAC name: formamide
SMILES: N=CO
SELFIES: [N][=C][O]
InChI: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
Topological polar surface area: 43.1
XLogP: -0.8
The molecule is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid.
IUPAC name: [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.7
The molecule is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1
Topological polar surface area: 172.0
XLogP: -3.0
The molecule is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.
IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
SMILES: COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,25-29H,8H2,1H3/t17-,18-,19+,20-,22-/m1/s1
Topological polar surface area: 175.0
XLogP: -0.9
The molecule is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester.
IUPAC name: tert-butyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-20(2,3)4/h5-18H2,1-4H3
Topological polar surface area: 26.3
XLogP: 8.4
The molecule is an optically active form of allysine having L-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an allysine, a non-proteinogenic L-alpha-amino acid and an aminoadipate semialdehyde. It is a tautomer of a L-allysine zwitterion.
IUPAC name: (2S)-2-amino-6-oxohexanoic acid
SMILES: N[C@@H](CCCC=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.2
The molecule is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-gluconic acid.
IUPAC name: (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
SMILES: O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1
Topological polar surface area: 121.0
XLogP: -2.2
The molecule is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion.
IUPAC name: (2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES: N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
SELFIES: [N][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1
Topological polar surface area: 104.0
XLogP: -2.7
The molecule is a glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and a beta-D-xylose.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1