introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-).
IUPAC name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[hydroxy-[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]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]propanoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=N)O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][C@H1][Ring2][Branch1][=C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1
Topological polar surface area: 530.0
XLogP: 9.3
The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It contains a thiocyclam(1+).
IUPAC name: N,N-dimethyltrithian-5-amine;hydrochloride
SMILES: CN(C)C1CSSSC1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][S][S][S][C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C5H11NS3.ClH/c1-6(2)5-3-7-9-8-4-5;/h5H,3-4H2,1-2H3;1H
Topological polar surface area: 79.1
The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
IUPAC name: (3S,7R)-18-hydroxy-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
SMILES: COc1ccc(O)c2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OCC[C@@H]41
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N][O][C@H1][O][C][C][C@@H1][Ring1][S][Ring1][Branch1]
InChI: InChI=1S/C19H16O7/c1-22-10-4-3-9(20)17-14(10)16(21)15-11(23-2)7-12-13(18(15)26-17)8-5-6-24-19(8)25-12/h3-4,7-8,19-20H,5-6H2,1-2H3/t8-,19+/m0/s1
Topological polar surface area: 83.4
XLogP: 2.5
The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-2-hydroxytetracos-15-enoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/b10-9-
Topological polar surface area: 57.5
XLogP: 9.8
The molecule is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
IUPAC name: [(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate
SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)[O-])CC[C@@H]12
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][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 95.0
XLogP: 3.7
The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin.
IUPAC name: (2R,4S)-2-[(1R)-2-[[(5S)-5-amino-5-carboxypentyl]amino]-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H]([C@H](N=C(O)[C@H](N)c2ccc(O)cc2)C(O)=NCCCC[C@H](N)C(=O)O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring2][O][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H33N5O7S/c1-22(2)16(21(33)34)27-19(35-22)15(18(30)25-10-4-3-5-13(23)20(31)32)26-17(29)14(24)11-6-8-12(28)9-7-11/h6-9,13-16,19,27-28H,3-5,10,23-24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)(H,33,34)/t13-,14+,15+,16-,19+/m0/s1
Topological polar surface area: 242.0
XLogP: -5.0
The molecule is an enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
IUPAC name: methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl
SELFIES: [C][O][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C19H16ClF3O4/c1-25-11-15(18(24)26-2)14-6-4-3-5-12(14)10-27-17-8-7-13(9-16(17)20)19(21,22)23/h3-9,11H,10H2,1-2H3/b15-11+
Topological polar surface area: 44.8
XLogP: 4.9
The molecule is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid It has a role as a juvenile hormone mimic. It is a farnesane sesquiterpenoid and an ethyl ester.
IUPAC name: ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILES: CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+
Topological polar surface area: 26.3
XLogP: 6.2
The molecule is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has a role as a histological dye. It contains a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.
IUPAC name: disodium;7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c([O-])ccc2c1.[Na+].[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O-1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
Topological polar surface area: 176.0
The molecule is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has a role as a radiation protective agent, an antioxidant and a drug metabolite. It is a diamine and an alkanethiol. It derives from a cysteamine.
IUPAC name: 2-(3-aminopropylamino)ethanethiol
SMILES: NCCCNCCS
SELFIES: [N][C][C][C][N][C][C][S]
InChI: InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
Topological polar surface area: 39.0
XLogP: -0.5
The molecule is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic acid.
IUPAC name: 2,4,6-trioxoheptanoate
SMILES: CC(=O)CC(=O)CC(=O)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1
Topological polar surface area: 91.3
XLogP: 0.0
The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-pentadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-pentadec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC/C=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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-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]
InChI: InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b16-15+/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.7
The molecule is a branched oligosaccharide phosphate comprising a D-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtB mutant of the core oligosaccharide of Neisseria meningitidis.
IUPAC name: (4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-5-[(2S,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]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(=O)(O)OCCN)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]5O)O[C@@H]4[C@@H](O)CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][O][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][#Branch2][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][C][O][C@H1][C@H1][Branch2][Branch1][=N][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][Ring2][Ring1][Ring1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@@H1][Ring2][Branch1][#Branch2][C@@H1][Branch1][C][O][C][O][O][C@@H1][Ring2][=Branch1][#Branch1][C][O][C@@H1][Ring2][#Branch1][Ring1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=C][O]
InChI: InChI=1S/C52H90N3O43P/c1-13(63)54-23-28(72)25(69)19(9-59)85-45(23)93-40-27(71)21(11-61)87-48(33(40)77)92-39-22(12-62)88-47(31(75)30(39)74)95-43-37(17(67)7-57)91-49(90-36-15(65)5-52(81,51(79)80)97-38(36)18(68)8-58)34(78)41(43)94-50-44(96-46-24(55-14(2)64)29(73)26(70)20(10-60)86-46)42(98-99(82,83)84-4-3-53)32(76)35(89-50)16(66)6-56/h15-50,56-62,65-78,81H,3-12,53H2,1-2H3,(H,54,63)(H,55,64)(H,79,80)(H,82,83)/t15-,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+,46-,47+,48+,49+,50-,52?/m1/s1
Topological polar surface area: 742.0
XLogP: -19.1
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It derives from an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
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][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][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]
InChI: InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b21-18-/t39-/m1/s1
Topological polar surface area: 119.0
XLogP: 15.3
The molecule is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine.
IUPAC name: N'-[2-(aziridin-1-yl)ethyl]ethane-1,2-diamine
SMILES: NCCNCCN1CC1
SELFIES: [N][C][C][N][C][C][N][C][C][Ring1][Ring1]
InChI: InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
Topological polar surface area: 41.1
XLogP: -1.3
The molecule is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
IUPAC name: trimethyl-[3-[4-[(Z,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
SMILES: CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21
SELFIES: [C][N][C][=Branch2][Ring1][#C][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C26H31N3S/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2
Topological polar surface area: 32.4
XLogP: 5.8
The molecule is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: 2-methylbutan-2-amine
SMILES: CCC(C)(C)N
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][C][N]
InChI: InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3
Topological polar surface area: 26.0
XLogP: 0.8
The molecule is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4O)[C@@H]3N=C(C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)22(48)18(44)11(4-37)55-31)21(47)14(7-40)57-34(29)58-26-16(36-10(3)42)32(56-13(6-39)19(26)45)59-27-20(46)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30?,31-,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -8.5
The molecule is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an estrone 3-sulfate.
IUPAC name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1
Topological polar surface area: 91.9
XLogP: 2.5
The molecule is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary alcohol, a carbobicyclic compound and a primary allylic alcohol. It derives from a hydride of a labdane.
IUPAC name: (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILES: C/C(=C\CO)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C
SELFIES: [C][/C][=Branch1][Ring2][=C][\C][O][C][C][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C]
InChI: InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1
Topological polar surface area: 40.5
XLogP: 5.3
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=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][=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-1][O-1]
InChI: InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/p-2/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m1/s1
Topological polar surface area: 125.0
XLogP: 11.9