introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a hydrochloride and a morpholine antifungal drug. It contains an amorolfine(1+).
IUPAC name: (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride
SMILES: CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1.Cl
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C].[Cl]
InChI: InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;
Topological polar surface area: 12.5
The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.
IUPAC name: 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
SMILES: Cn1c(O)nc2nc(O)n(C)c2c1=O
SELFIES: [C][N][C][Branch1][C][O][=N][C][N][=C][Branch1][C][O][N][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
Topological polar surface area: 81.8
XLogP: -0.2
The molecule is a diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a member of formamides and a triol. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-formyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES: COC[C@]12CN(C=O)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
SELFIES: [C][O][C][C@][C][N][Branch1][Ring1][C][=O][C][C@@H1][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][C@@][Ring1][#Branch1][Branch1][O][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][P][O][C@@H1][C][C@@][Branch1][C][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C@][Ring2][Ring1][N][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C33H43NO12/c1-16(36)46-33-21-18(12-31(40,28(44-5)26(33)38)27(21)45-29(39)17-9-7-6-8-10-17)32-20(42-3)11-19(37)30(14-41-2)13-34(15-35)25(32)22(33)23(43-4)24(30)32/h6-10,15,18-28,37-38,40H,11-14H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
Topological polar surface area: 171.0
XLogP: -0.6
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-(hexadecanoylamino)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC([O-])=NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-1/t20-/m1/s1
Topological polar surface area: 128.0
XLogP: 4.2
The molecule is a purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a N-methylanthranilic acid and a GDP.
IUPAC name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(O)nc(=N)[nH]c21
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Ring1][S][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-12(25)10(6-33-38(31,32)36-37(28,29)30)34-16(13)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
Topological polar surface area: 266.0
XLogP: -1.9
The molecule is tetracarboxylate anion of coproporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coproporphyrinogen III.
IUPAC name: 3-[8,12,17-tris(2-carboxylatoethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILES: Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])C2
SELFIES: [C][C][=C][NH1][C][=Branch1][O][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][=C]
InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4
Topological polar surface area: 224.0
XLogP: 6.2
The molecule is a hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has a role as a nutraceutical. It contains a sodium succinate (anhydrous).
IUPAC name: disodium;butanedioate;hexahydrate
SMILES: O.O.O.O.O.O.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O].[O].[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C4H6O4.2Na.6H2O/c5-3(6)1-2-4(7)8;;;;;;;;/h1-2H2,(H,5,6)(H,7,8);;;6*1H2/q;2*+1;;;;;;/p-2
Topological polar surface area: 86.3
The molecule is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid.
IUPAC name: 26-hydroxyhexacosanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][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][O]
InChI: InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1
Topological polar surface area: 60.4
XLogP: 11.6
The molecule is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(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] hydrogen phosphate
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)OC1O[C@H](CO)[C@@H](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][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]
InChI: InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1
Topological polar surface area: 201.0
XLogP: 15.8
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 4-methyl-2-oxododecyl group.
IUPAC name: 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
SMILES: CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3
Topological polar surface area: 63.6
XLogP: 4.8
The molecule is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE.
IUPAC name: (10E,12Z)-9-hydroxyoctadeca-10,12-dienoate
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-1]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+
Topological polar surface area: 60.4
XLogP: 6.0
The molecule is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17S)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 0.9
The molecule is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.
IUPAC name: 2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1
Topological polar surface area: 40.0
XLogP: 4.3
The molecule is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide.
IUPAC name: azanidylidenemethylideneazanide
SMILES: [N-]=C=[N-]
SELFIES: [N-1][=C][=N-1]
InChI: InChI=1S/CN2/c2-1-3/q-2
Topological polar surface area: 2.0
XLogP: 1.1
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol.
IUPAC name: (2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-azaniumyl-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILES: N[C@@H](CS)C(O)=N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1
Topological polar surface area: 217.0
XLogP: -4.5
The molecule is a compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is a metal sulfate, an iron molecular entity and an ammonium salt. It contains an iron(2+).
IUPAC name: diazanium;iron(2+);disulfate
SMILES: N.N.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Fe+2]
SELFIES: [N].[N].[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/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2
Topological polar surface area: 179.0
The molecule is a 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of a (S)-1-pyrroline-5-carboxylate. It is an enantiomer of a (R)-1-pyrroline-5-carboxylic acid.
IUPAC name: (2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILES: O=C(O)[C@@H]1CCC=N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][=N][Ring1][Branch1]
InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
Topological polar surface area: 49.7
XLogP: -0.5
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC[C@H](C)C(=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-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 421.0
XLogP: 1.3
The molecule is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+).
IUPAC name: (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][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][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 277.0
XLogP: -6.7
The molecule is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose.
IUPAC name: (2R,3R,4S,5S,6R)-3-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)[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][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/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: -5.8
The molecule is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][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][Branch2][Ring1][Ring2][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][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][#C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][O][C@H1][Branch2][Ring1][Ring2][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][Ring1][C][O][O][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)67-30-15(7-45)63-35(60)17(41-11(3)47)32(30)69-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-39-28(58)25(55)21(51)13(5-43)64-39)31(16(8-46)66-36)68-38-27(57)24(54)20(50)10(2)62-38/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,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-,40-/m0/s1
Topological polar surface area: 483.0
XLogP: -10.7
The molecule is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.
IUPAC name: (2-hexadecanoyloxy-3-hydroxypropyl) (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.
IUPAC name: [oxido-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(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-undecaenyl] phosphate
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](O)[C@H]1O
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-1][O][P][=Branch1][C][=O][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/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1
Topological polar surface area: 198.0
XLogP: 15.7