introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
IUPAC name: (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacos-17-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,43-45,47-50,52-53,55-57H,3-16,19-42H2,1-2H3,(H,51,54)/b18-17-/t43-,44+,45+,47-,48-,49+,50+/m0/s1
Topological polar surface area: 149.0
XLogP: 16.3
The molecule is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.
IUPAC name: octyl hydrogen sulfate
SMILES: CCCCCCCCOS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)
Topological polar surface area: 72.0
XLogP: 2.6
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
IUPAC name: (4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.
IUPAC name: (E)-12-hydroxydodec-2-enoic acid
SMILES: O=C(O)/C=C/CCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h8,10,13H,1-7,9,11H2,(H,14,15)/b10-8+
Topological polar surface area: 57.5
XLogP: 3.2
The molecule is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-).
IUPAC name: (4R)-5-[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]ethylsulfanyl]-4-hydroxy-5-oxopentanoic acid
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)[C@H](O)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 447.0
XLogP: -6.4
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E.
IUPAC name: 1,12,23-trioxido-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
SMILES: O=C1CCC(O)=NCCCCCN([O-])C(=O)CCC(O)=NCCCCCN([O-])C(=O)CCC(O)=NCCCCCN1[O-]
SELFIES: [O][=C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Ring2][Ring2][Branch2][O-1]
InChI: InChI=1S/C27H45N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1-21H2,(H,28,34)(H,29,35)(H,30,36)/q-3
Topological polar surface area: 217.0
XLogP: -2.5
The molecule is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.
IUPAC name: (1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILES: CC1(C)C(=O)[C@@]2(C)CC[C@@H]1C2
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@@H1][Ring1][=Branch2][C][Ring1][=Branch1]
InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Topological polar surface area: 17.1
XLogP: 2.3
The molecule is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite.
IUPAC name: dihydrogen phosphite
SMILES: [O-]P(O)O
SELFIES: [O-1][P][Branch1][C][O][O]
InChI: InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1
Topological polar surface area: 63.5
XLogP: -1.6
The molecule is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-).
SMILES: [S-]SS
SELFIES: [S-1][S][S]
InChI: InChI=1S/H2S3/c1-3-2/h1-2H/p-1
Topological polar surface area: 27.3
XLogP: 1.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3.
IUPAC name: (Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H]2C[C@H]1OO2
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 78.8
XLogP: 3.8
The molecule is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt.
IUPAC name: azanium;nitrate
SMILES: N.O=[N+]([O-])O
SELFIES: [N].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1
Topological polar surface area: 63.9
The molecule is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol.
IUPAC name: 3-acetyloxypropyl acetate
SMILES: CC(=O)OCCCOC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
Topological polar surface area: 52.6
XLogP: 0.4
The molecule is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine.
IUPAC name: (4S)-4-amino-5-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
Topological polar surface area: 159.0
XLogP: -3.3
The molecule is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate.
IUPAC name: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid
SMILES: O=C(O)c1cccc2c1N=C1CC=C[C@@H](C(=O)O)[C@@H]1N2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch2][N][Ring1][=N]
InChI: InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/t8-,12+/m1/s1
Topological polar surface area: 99.0
XLogP: 1.1
The molecule is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.
IUPAC name: [oxido-[oxido-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 241.0
XLogP: -6.1
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-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] octanethioate
SMILES: CCCCCCCC(=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][=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.6
The molecule is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/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-])OCC[N+](C)(C)C
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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.2
The molecule is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid.
IUPAC name: 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
SMILES: O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][NH1][C][=C][Ring1][Branch1][Cl]
InChI: InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
Topological polar surface area: 61.6
XLogP: 4.4
The molecule is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-).
IUPAC name: 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]chromen-4-olate
SMILES: CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1
Topological polar surface area: 66.4
XLogP: 3.3
The molecule is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaene-2,31-diol
SMILES: CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)(C)O
SELFIES: [C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][C][Branch1][C][C][Branch1][C][C][O][=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][Branch1][C][C][O]
InChI: InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,17,19-25,27-29,41-42H,16,18,26,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
Topological polar surface area: 40.5
XLogP: 12.8
The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether.
IUPAC name: (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES: CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
SELFIES: [C][O][C@@H1][C][=C][C@@H1][C][C][C@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][=N][Ring1][Branch2][O]
InChI: InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1
Topological polar surface area: 49.7
XLogP: 6.1
The molecule is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+).
IUPAC name: (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;(E)-but-2-enedioic acid
SMILES: C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
SELFIES: [C][=C][C][N][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Topological polar surface area: 104.0
The molecule is a fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a fenchane monoterpenoid and a carbobicyclic compound.
IUPAC name: (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILES: CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
Topological polar surface area: 20.2
XLogP: 2.5
The molecule is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+).
IUPAC name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
SELFIES: [C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N].[Cl]
InChI: InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1
Topological polar surface area: 82.1
The molecule is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is an icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosa-6,8,11,13-tetraenoic acid
SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1
Topological polar surface area: 74.6
XLogP: 3.9
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (3E,5Z)-tetradecadienoic acid.
IUPAC name: (3E,5Z)-tetradeca-3,5-dienoate
SMILES: CCCCCCCC/C=C\C=C\CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+
Topological polar surface area: 40.1
XLogP: 5.7
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA.
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] 2,6-dihydroxycyclohexane-1-carbothioate
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)C1C(O)CCCC1O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][#Branch1][O]
InChI: InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1
Topological polar surface area: 429.0
XLogP: -5.5
The molecule is a morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has a role as an opioid analgesic, a mu-opioid receptor agonist, a plant metabolite, an environmental contaminant, a xenobiotic, a vasodilator agent, an anaesthetic and a drug allergen. It is an organic heteropentacyclic compound, a tertiary amino compound and a morphinane alkaloid. It is a conjugate base of a morphine(1+). It derives from a hydride of a morphinan.
IUPAC name: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
SELFIES: [C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C]
InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
Topological polar surface area: 52.9
XLogP: 0.8