introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate.
IUPAC name: (2S,3S,4R,5S,6R)-4,5-diacetamido-6-[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-methyl-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]oxy-3-hydroxyoxane-2-carboxylate
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](C)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](N=C(C)[O-])[C@@H]2N=C(C)[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][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@@H1][Ring1][=C][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Ring1][O][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/p-3/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1
Topological polar surface area: 304.0
XLogP: 15.5
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][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][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H81NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-36(45)42-33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)37(46)34(44)28-25-22-19-17-16-18-21-24-27-32(2)3/h32-35,37-41,43-44,46-49H,4-31H2,1-3H3,(H,42,45)/t33-,34+,35+,37-,38+,39-,40+,41+/m0/s1
Topological polar surface area: 169.0
XLogP: 10.9
The molecule is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has a role as a plant metabolite and an antineoplastic agent. It is a trihydroxyflavone and an extended flavonoid.
IUPAC name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES: CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][=Branch1][=C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C]
InChI: InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
Topological polar surface area: 96.2
XLogP: 5.5
The molecule is a carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose(1-).
IUPAC name: [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonic acid
SMILES: O=S(=O)(O)C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C@H1][O][C][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 153.0
XLogP: -3.3
The molecule is the (S)-enantiomer of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide. It is the active enantiomer of dimethenamid, a herbicide applied to the soil to control various broad-leaved weeds and grasses. It has a role as a herbicide, an agrochemical and an antimitotic. It is an enantiomer of a (R)-dimethenamid.
IUPAC name: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILES: COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
SELFIES: [C][O][C][C@H1][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C]
InChI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1
Topological polar surface area: 57.8
XLogP: 2.6
The molecule is an amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica. It has a role as a marine metabolite and an animal metabolite. It is an amino-acid betaine, a member of imidazoles and a methyl sulfide. It derives from an ergothioneine.
IUPAC name: (2S)-3-(2-methylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate
SMILES: CSc1ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]1
SELFIES: [C][S][C][=N][C][=C][Branch2][Ring1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][C][C][C][NH1][Ring1][=C]
InChI: InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/t8-/m0/s1
Topological polar surface area: 94.1
XLogP: 1.5
The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.
IUPAC name: 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES: CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
SELFIES: [C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
Topological polar surface area: 23.5
XLogP: 4.0
The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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][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/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40+,41+,42-,43+/m1/s1
Topological polar surface area: 152.0
XLogP: 12.6
The molecule is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
IUPAC name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@H](C)N=C(O)CN)C(=O)O
SELFIES: [C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.9
The molecule is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
IUPAC name: 2-benzylbutanedioic acid
SMILES: O=C(O)CC(Cc1ccccc1)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
Topological polar surface area: 74.6
XLogP: 1.2
The molecule is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, an O-acyl carbohydrate, a disaccharide derivative and a nitrile. It derives from a trans-cinnamic acid.
IUPAC name: [(3R,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(S)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES: N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
SELFIES: [N][#C][C@@H1][Branch2][=Branch1][=C][O][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][C@@H1][O][C][C@@H1][Branch2][Ring2][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][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][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1
Topological polar surface area: 288.0
XLogP: -2.1
The molecule is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.
IUPAC name: sodium;[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] sulfate
SMILES: CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+]
SELFIES: [C][C][Branch1][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][P][Ring1][N][C][O][Ring2][Ring1][C].[Na+1]
InChI: InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1
Topological polar surface area: 125.0
The molecule is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.
IUPAC name: 2-(2-hydroxyethyl)-3,4-dioxonaphthalen-1-olate
SMILES: O=C1C(=O)c2ccccc2C([O-])=C1CCO
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring1][N][C][C][O]
InChI: InChI=1S/C12H10O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,13-14H,5-6H2/p-1
Topological polar surface area: 77.4
XLogP: 1.1
The molecule is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: 3-[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O]
InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1
Topological polar surface area: 87.0
XLogP: 1.1
The molecule is a monomethoxyflavone that is the 7-methyl ether derivative of kaempferol. It has a role as a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a kaempferol.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Topological polar surface area: 96.2
XLogP: 2.2
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][#Branch1][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][=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/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
Topological polar surface area: 417.0
XLogP: -0.9
The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is a fatty acyl-AMP(1-) and a saturated fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoyl phosphate
SMILES: CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/p-1/t15-,18-,19-,22-/m1/s1
Topological polar surface area: 195.0
XLogP: 2.1
The molecule is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.
IUPAC name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][#C][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch1][C]
InChI: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
Topological polar surface area: 198.0
XLogP: 6.9
The molecule is a tetramethoxyflavone that is the 5,7,3',4'-tetramethy-derivative of quercetin. It has a role as a plant metabolite. It is a tetramethoxyflavone and a member of flavonols. It derives from a quercetin.
IUPAC name: 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one
SMILES: COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3
Topological polar surface area: 83.4
XLogP: 2.9
The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin D acid.
IUPAC name: (4S,5S)-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3-azaniumyl-6-[[(3S)-3-azaniumyl-6-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydro-1H-imidazol-3-ium-4-carboxylate
SMILES: N=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=N[C@H]([C@H](O)C[NH3+])[C@@H](C(=O)O)N2)O[C@@H]1CO
SELFIES: [N][=C][Branch1][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C@H1][Branch2][Ring1][Branch2][N][C][=N][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][NH3+1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][O][C@@H1][Ring2][Ring2][S][C][O]
InChI: InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1
Topological polar surface area: 426.0
XLogP: -9.4
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-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] (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriaconta-19,22,25,28-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@@H](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][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@@H1][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/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 409.0
XLogP: 7.1