introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
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]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](CO)N=C(C)O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C34H60N2O34S3/c1-9-18(42)22(46)24(48)32(63-9)67-27(12(4-37)35-10(2)39)28(13(41)6-60-71(51,52)53)68-34-26(50)30(20(44)14(5-38)64-34)70-31-17(36-11(3)40)21(45)29(16(66-31)8-62-73(57,58)59)69-33-25(49)23(47)19(43)15(65-33)7-61-72(54,55)56/h9,12-34,37-38,41-50H,4-8H2,1-3H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t9-,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: 591.0
XLogP: -11.7
The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol.
IUPAC name: (4S,5E,7R,10E,13R)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILES: CO[C@@]1(C)/C=C/[C@@](O)(C(C)C)CCC2=C[C@@H](C/C(C)=C/CC1)OC2=O
SELFIES: [C][O][C@@][Branch1][C][C][/C][=C][/C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][=C][C@@H1][Branch1][N][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring2][O][C][Ring1][O][=O]
InChI: InChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/b12-11+,16-7+/t18-,20-,21-/m1/s1
Topological polar surface area: 55.8
XLogP: 3.3
The molecule is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-).
IUPAC name: [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc([O-])nc([O-])c1N2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][Branch1][C][O-1][=N][C][Branch1][C][O-1][=C][Ring1][Branch2][N][Ring2][Ring1][N]
InChI: InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1
Topological polar surface area: 207.0
XLogP: -2.4
The molecule is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.
IUPAC name: 5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILES: COc1ccc([C@H]2Oc3cc(OC)c(OC)cc3[C@@H]2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1
Topological polar surface area: 57.2
XLogP: 3.3
The molecule is a mixed metal oxide with formula Fe2O4Zn. It is a mixed metal oxide, a zinc coordination entity and an iron coordination entity. It contains an iron(3+).
IUPAC name: hydroxy(oxo)iron;zinc
SMILES: [Fe+].[Fe+].[OH-].[OH-].[O].[O].[Zn]
SELFIES: [Fe+1].[Fe+1].[OH1-1].[OH1-1].[OH0].[OH0].[Zn]
InChI: InChI=1S/2Fe.2H2O.2O.Zn/h;;2*1H2;;;/q2*+1;;;;;/p-2
Topological polar surface area: 74.6
The molecule is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is a member of aminoxyls and a glycerophospholipid.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)COCC([O-])=NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c([N+](=O)[O-])cc1[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][=Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][O][C][C][Branch1][C][O-1][=N][C][C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][OH0][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1
Topological polar surface area: 299.0
XLogP: 15.7
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent.
IUPAC name: (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C=C2
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C30H34O5/c1-17(2)7-9-19-13-21(14-20-11-12-30(5,6)35-28(19)20)26-16-25(33)27-24(32)15-23(31)22(29(27)34-26)10-8-18(3)4/h7-8,11-15,26,31-32H,9-10,16H2,1-6H3/t26-/m0/s1
Topological polar surface area: 76.0
XLogP: 7.5
The molecule is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carring an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides.
IUPAC name: 3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILES: CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
SELFIES: [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch2][Ring1][S][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][O][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2][F]
InChI: InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
Topological polar surface area: 141.0
XLogP: 2.0
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is a conjugate base of a steviolbioside.
IUPAC name: (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch2][Ring2][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][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][Ring2][#Branch2]
InChI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/p-1/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Topological polar surface area: 219.0
XLogP: 1.3
The molecule is a 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has a role as a mitochondrial respiratory-chain inhibitor and a metabolite. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
IUPAC name: (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
SMILES: CO/C(=C/C(=N)O)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)/C=C/C=C/C(C)C)n2)n1)OC
SELFIES: [C][O][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=N][O][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][/C][=C][/C][=C][S][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][Branch1][C][C][/C][=C][/C][=C][/C][Branch1][C][C][C][=N][Ring1][=C][=N][Ring2][Ring1][Ring1][O][C]
InChI: InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1
Topological polar surface area: 144.0
XLogP: 4.8
The molecule is a methyl ketone heptan-2-one carrying a double bond at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
IUPAC name: (E)-hept-4-en-2-one
SMILES: CC/C=C/CC(C)=O
SELFIES: [C][C][/C][=C][/C][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+
Topological polar surface area: 17.1
XLogP: 1.4
The molecule is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane.
IUPAC name: tridecan-2-one
SMILES: CCCCCCCCCCCC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
Topological polar surface area: 17.1
XLogP: 5.2
The molecule is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.7
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosadienoate. It is a conjugate base of an (11Z,14Z)-icosadienoic acid.
IUPAC name: (11Z,14Z)-icosa-11,14-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-
Topological polar surface area: 40.1
XLogP: 8.3
The molecule is an (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a hexanoic acid.
IUPAC name: (5R)-5-hydroxyhexanoic acid
SMILES: C[C@@H](O)CCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.2
The molecule is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol.
IUPAC name: [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate
SMILES: COc1cc(/C=C/COC(C)=O)ccc1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][/C][=C][/C][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+
Topological polar surface area: 61.8
XLogP: 2.0
The molecule is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid.
IUPAC name: 4-amino-4-cyanobutanoic acid
SMILES: N#CC(N)CCC(=O)O
SELFIES: [N][#C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)
Topological polar surface area: 87.1
XLogP: -3.3
The molecule is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol.
IUPAC name: 3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid
SMILES: O=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)c(-c3cc(CCO)ccc3O)c(O)c(O)c1C2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=Branch2][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring2][C][C][O][=C][C][=C][Ring1][=Branch2][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=O]
InChI: InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)
Topological polar surface area: 230.0
XLogP: 3.0
The molecule is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin.
IUPAC name: (2R,4S)-2-[(1R)-2-(butylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CCCCN=C(O)[C@@H](N=C(O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1
Topological polar surface area: 133.0
XLogP: -0.1
The molecule is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has a role as an anti-inflammatory drug and a lymphocyte function-associated antigen-1 antagonist. It is a L-phenylalanine derivative, a sulfone, a N-acyl-L-alpha-amino acid, a member of isoquinolines and a member of 1-benzofurans.
IUPAC name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILES: CS(=O)(=O)c1cccc(C[C@H](N=C(O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
Topological polar surface area: 142.0
XLogP: 4.7
The molecule is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a codeine.
IUPAC name: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][NH1+1][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N]
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1
Topological polar surface area: 43.1
XLogP: 1.1
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-docosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][=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/C43H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,30-32,36-38,42,53-54H,4-7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.3
The molecule is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone.
IUPAC name: diaminomethylidene-[(E)-[(1E)-1-(diaminomethylideneamino)azaniumylidenepropan-2-ylidene]amino]azanium
SMILES: CC(/C=N/NC(=[NH2+])[NH3+])=N\NC(=N)N
SELFIES: [C][C][Branch1][=Branch2][/C][=N][/N][C][=Branch1][C][=NH2+1][NH3+1][=N][\N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/b10-2+,11-3+
Topological polar surface area: 157.0
XLogP: -2.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (9E)-12-(phosphonooxy)octadecenoic acid.
IUPAC name: (E)-12-phosphonatooxyoctadec-9-enoate
SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][S][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+
Topological polar surface area: 113.0
XLogP: 5.1
The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][C][O][C@H1][C@H1][Branch2][Ring1][=N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 185.0
XLogP: -0.3