introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage. It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has a role as a carbohydrate allergen. It is an amino heptasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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][Branch2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][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][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][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][N][O]
InChI: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,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-,41-,42-,43-,44+,45-/m0/s1
Topological polar surface area: 563.0
XLogP: -13.2
The molecule is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes and an imidazole antifungal drug.
IUPAC name: 1-[(2-fluorophenyl)-(4-fluorophenyl)-phenylmethyl]imidazole
SMILES: Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
SELFIES: [F][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
Topological polar surface area: 17.8
XLogP: 4.6
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](N=C([O-])CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][=Branch1][C][C@@H1][O][C@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O-1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O][C][Branch1][C][O][=N][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1
Topological polar surface area: 347.0
XLogP: -6.8
The molecule is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3S)-3-isopropenyl-6-oxoheptanoic acid.
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] (3S)-6-oxo-3-prop-1-en-2-ylheptanethioate
SMILES: C=C(C)[C@@H](CCC(C)=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@@H1][Branch1][Branch2][C][C][C][Branch1][C][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/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1
Topological polar surface area: 406.0
XLogP: -4.2
The molecule is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid.
IUPAC name: tricosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C23H46O2/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/h2-22H2,1H3,(H,24,25)/p-1
Topological polar surface area: 40.1
XLogP: 10.8
The molecule is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid.
IUPAC name: acetamidomethyl(hydroxy)phosphinate
SMILES: CC([O-])=NCP(=O)(O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-1
Topological polar surface area: 89.5
XLogP: -2.3
The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
IUPAC name: 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][O][C][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
Topological polar surface area: 94.4
XLogP: 3.1
The molecule is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.
IUPAC name: bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=P][Branch1][C][O][Branch2][Ring2][#C][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
Topological polar surface area: 55.8
XLogP: 8.6
The molecule is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-).
IUPAC name: dihydroxy(dioxido)silane
SMILES: [O-][Si]([O-])(O)O
SELFIES: [O-1][Si][Branch1][C][O-1][Branch1][C][O][O]
InChI: InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2
Topological polar surface area: 86.6
The molecule is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It derives from an acetic acid.
IUPAC name: [2-(hydroxyamino)-2-oxoethyl]phosphonic acid
SMILES: O=P(O)(O)CC(O)=NO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][C][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
Topological polar surface area: 107.0
XLogP: -2.7
The molecule is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
IUPAC name: (2R,3S,4S,5R)-5-[(1R)-1-hydroxyethyl]oxolane-2,3,4-triol
SMILES: C[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
Topological polar surface area: 90.2
XLogP: -1.5
The molecule is a hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It is a hydrochloride and a hydrate. It contains a metoclopramide hydrochloride and a metoclopramide(2+).
IUPAC name: 2-[(4-azaniumyl-5-chloro-2-methoxybenzoyl)amino]ethyl-diethylazanium;dichloride;hydrate
SMILES: CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC.Cl.Cl.O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C].[Cl].[Cl].[O]
InChI: InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2
Topological polar surface area: 71.4
The molecule is an acetate salt comprising equal numbers of acetate and thallium ions. It has a role as a neurotoxin and an apoptosis inducer. It is a thallium molecular entity and an acetate salt. It contains a thallium(1+).
IUPAC name: thallium(1+);acetate
SMILES: CC(=O)[O-].[Tl+]
SELFIES: [C][C][=Branch1][C][=O][O-1].[Tl+1]
InChI: InChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has a role as a plant metabolite. It is an epoxy fatty acid, a monounsaturated fatty acid, a long-chain fatty acid and an epoxyoctadecenoic acid. It derives from an octadec-9-enoic acid. It is a conjugate acid of a vernolate.
IUPAC name: (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILES: CCCCCC1OC1C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
Topological polar surface area: 49.8
XLogP: 5.6
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Topological polar surface area: 26.3
XLogP: 16.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 2-hydroxybutyric acid.
IUPAC name: 2-hydroxybutanoate
SMILES: CCC(O)C(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
Topological polar surface area: 60.4
XLogP: 0.7
The molecule is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.
IUPAC name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][NH1+1][Branch1][C][C][C][C][C@][Ring1][P][Ring1][=C][Ring1][=Branch2]
InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1
Topological polar surface area: 60.2
XLogP: 1.2
The molecule is a branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4).
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[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]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch2][=Branch1][Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][O][C@H1][Ring2][=Branch1][=N][O]
InChI: InChI=1S/C45H75N3O34/c1-11(54)46-21-14(57)4-45(44(70)71,81-36(21)24(59)15(58)5-49)82-38-27(62)18(8-52)76-43(33(38)68)79-35-20(73-39(69)22(29(35)64)47-12(2)55)10-72-41-31(66)30(65)34(19(9-53)77-41)78-42-32(67)37(26(61)17(7-51)75-42)80-40-23(48-13(3)56)28(63)25(60)16(6-50)74-40/h14-43,49-53,57-69H,4-10H2,1-3H3,(H,46,54)(H,47,55)(H,48,56)(H,70,71)/t14-,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-,41+,42-,43-,45-/m0/s1
Topological polar surface area: 590.0
XLogP: -12.5
The molecule is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an anthranilate. It is a conjugate base of a N-(5-phospho-beta-D-ribosyl)anthranilic acid.
IUPAC name: 2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]amino]benzoate
SMILES: O=C([O-])c1ccccc1N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1
Topological polar surface area: 174.0
XLogP: -0.7
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin I2(1-). It is a conjugate base of a 19-hydroxyprostaglandin I2.
IUPAC name: (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3,7-dihydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O-1][O][C@H1][Ring1][N][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/p-1/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1
Topological polar surface area: 110.0
XLogP: 2.1
The molecule is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.
IUPAC name: piperazine-2,5-dione
SMILES: OC1=NCC(O)=NC1
SELFIES: [O][C][=N][C][C][Branch1][C][O][=N][C][Ring1][#Branch1]
InChI: InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
Topological polar surface area: 58.2
XLogP: -1.3
The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
IUPAC name: 7-(3-methylbut-2-enyl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILES: CC(C)=CC/C=C(\C)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][/C][=C][Branch1][C][\C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][Ring1][P]
InChI: InChI=1S/C22H28O3/c1-14(2)7-6-8-16(5)20-13-18-12-19(22(23)24)11-17(21(18)25-20)10-9-15(3)4/h7-9,11-12,20H,6,10,13H2,1-5H3,(H,23,24)/b16-8+
Topological polar surface area: 46.5
XLogP: 6.5
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R,16R)-5,14-diacetyloxy-16-(methoxymethyl)-4,8,12-trimethyl-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
SMILES: COC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][O][C][C@@H1][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][=C][Ring1][Ring2]
InChI: InChI=1S/C27H38O10/c1-14-8-10-20(33-16(3)28)15(2)9-11-22(35-18(5)30)27(6)25(37-27)24-23(21(12-14)34-17(4)29)19(13-32-7)26(31)36-24/h8-9,19-25H,10-13H2,1-7H3/b14-8+,15-9+/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1
Topological polar surface area: 127.0
XLogP: 1.7