introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. It derives from a sphingosine and an octadecanoic acid. It is a conjugate acid of a N-octadecanoylsphingosine 1-phosphate(2-).
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
Topological polar surface area: 116.0
XLogP: 12.9
The molecule is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester.
IUPAC name: 2,3-dihydroxypropyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-palmitoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-palmitoyl-sn-glycerol.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1
Topological polar surface area: 78.9
XLogP: 22.2
The molecule is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. It contains a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate). It derives from a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid).
IUPAC name: disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILES: Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
SELFIES: [N][C][=C][Branch2][Branch1][=Branch1][N][=N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
Topological polar surface area: 233.0
The molecule is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.
IUPAC name: pentanoate
SMILES: CCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
Topological polar surface area: 40.1
XLogP: 2.0
The molecule is an organic radical anion obtained from carbon dioxide. It is a metabolite of carbon tetrachloride. It has a role as a xenobiotic metabolite. It is a carbon oxide and an organic radical anion.
SMILES: O=[C][O-]
SELFIES: [O][=CH0][O-1]
InChI: InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1
Topological polar surface area: 40.1
XLogP: 0.5
The molecule is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
IUPAC name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(O)=NCN2CCCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=C][C][Branch1][C][O][=N][C][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
Topological polar surface area: 171.0
XLogP: -0.9
The molecule is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate.
IUPAC name: 3-methylbutanoic acid
SMILES: CC(C)CC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is an aspartate(1-) that is the conjugate base of D-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of a D-aspartic acid. It is a conjugate acid of a D-aspartate(2-). It is an enantiomer of a L-aspartate(1-).
IUPAC name: (2R)-2-azaniumylbutanedioate
SMILES: N[C@H](CC(=O)[O-])C(=O)O
SELFIES: [N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
Topological polar surface area: 108.0
XLogP: -2.6
The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group. It has a role as a nonionic surfactant.
IUPAC name: 2-[2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OCC(OCCO)[C@H]1OCCO
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][O][C][C][Branch1][Branch1][O][C][C][O][C@H1][O][C][C][Branch1][Branch1][O][C][C][O][C@H1][Ring1][=Branch2][O][C][C][O]
InChI: InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9-/t28?,29?,31-,32-/m1/s1
Topological polar surface area: 133.0
XLogP: 4.8
The molecule is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is a conjugate base of a (2S,3S)-2-methylcitric acid.
IUPAC name: (2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate
SMILES: C[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1
Topological polar surface area: 141.0
XLogP: 0.5
The molecule is a galactotriose consisting of two beta-D-galactopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-D-galactopyranose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[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][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/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: -6.9
The molecule is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It derives from a chrysophanol.
IUPAC name: 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILES: Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][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][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
Topological polar surface area: 154.0
XLogP: 1.3
The molecule is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose.
IUPAC name: (2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILES: NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+,6-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.1
The molecule is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug.
IUPAC name: 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
SMILES: CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][O][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
Topological polar surface area: 94.8
XLogP: 4.8
The molecule is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid.
IUPAC name: (3aS,6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
SMILES: C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)O)CC/C=C(\C)CC[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][=Branch1][/C][=Branch1][C][=O][O][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9+/t17-,18-/m0/s1
Topological polar surface area: 63.6
XLogP: 2.7
The molecule is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose.
IUPAC name: (4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
SMILES: O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1
Topological polar surface area: 87.0
XLogP: -1.6
The molecule is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2.
IUPAC name: sodium-23
SMILES: [Na]
SELFIES: [Na]
InChI: InChI=1S/Na/i1+0
Topological polar surface area: 0.0
The molecule is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][#Branch1][N][C][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][O][O]
InChI: InChI=1S/C28H50N2O29P2/c29-13-18(39)16(37)11(53-24(13)59-61(48,49)50)5-51-23-14(30)19(40)22(58-60(45,46)47)12(54-23)6-52-27(25(41)42)2-10(17(38)21(56-27)9(35)4-32)55-28(26(43)44)1-7(33)15(36)20(57-28)8(34)3-31/h7-24,31-40H,1-6,29-30H2,(H,41,42)(H,43,44)(H2,45,46,47)(H2,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1
Topological polar surface area: 527.0
XLogP: -16.3
The molecule is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanine.
IUPAC name: (2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C([O-])=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1
Topological polar surface area: 364.0
XLogP: -5.9
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][=N][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C33H56N7O21P3S/c1-18-19(41)13-20(42)32(58-18)55-11-6-4-5-7-23(44)65-12-10-35-22(43)8-9-36-30(47)27(46)33(2,3)15-57-64(53,54)61-63(51,52)56-14-21-26(60-62(48,49)50)25(45)31(59-21)40-17-39-24-28(34)37-16-38-29(24)40/h16-21,25-27,31-32,41-42,45-46H,4-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/t18-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1
Topological polar surface area: 459.0
XLogP: -5.8
The molecule is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 162.0
XLogP: -3.5
The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate.
IUPAC name: (3-dodecoxy-2-oxopropyl) phosphate
SMILES: CCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H31O6P/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19/h2-14H2,1H3,(H2,17,18,19)/p-2
Topological polar surface area: 98.7
XLogP: 3.5
The molecule is a nitrobenzoic acid carrying the nitro substituent at position 2. It derives from a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.
IUPAC name: 2-nitrobenzoic acid
SMILES: O=C(O)c1ccccc1[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
Topological polar surface area: 83.1
XLogP: 1.5
The molecule is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate.
IUPAC name: 2-[[2-(1H-indol-3-yl)acetyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
Topological polar surface area: 82.2
XLogP: 0.8
The molecule is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.
IUPAC name: 1-[(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]ethanone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][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/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 37.3
XLogP: 4.9
The molecule is a sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has a role as a coenzyme, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, a Mycoplasma genitalium metabolite and a cofactor. It is a conjugate acid of a S-adenosyl-L-methioninate. It is a tautomer of a S-adenosyl-L-methionine zwitterion.
IUPAC name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
SMILES: C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][S+1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=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]
InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
Topological polar surface area: 184.0
XLogP: -3.5
The molecule is a polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of a decaprenol phosphate(2-).
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen 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/COP(=O)(O)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][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+
Topological polar surface area: 66.8
XLogP: 16.7