introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).
IUPAC name: 2-oxo-3-phosphonooxypropanoic acid
SMILES: O=C(O)C(=O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
Topological polar surface area: 121.0
XLogP: -2.1
The molecule is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.
IUPAC name: 2,2-difluoroacetic acid
SMILES: O=C(O)C(F)F
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][F][F]
InChI: InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Topological polar surface area: 37.3
XLogP: 0.6
The molecule is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.
IUPAC name: tris(2-chloroethyl) phosphate
SMILES: O=P(OCCCl)(OCCCl)OCCCl
SELFIES: [O][=P][Branch1][Branch1][O][C][C][Cl][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl]
InChI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
Topological polar surface area: 44.8
XLogP: 1.3
The molecule is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.
IUPAC name: (1S,20R,28S)-28-hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione
SMILES: O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4N[C@@H]3N12
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][C][C@][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][#Branch2][N][Ring2][Ring1][#C][Ring1][=N]
InChI: InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24+,25-/m0/s1
Topological polar surface area: 85.2
XLogP: 2.5
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.
IUPAC name: methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
SMILES: COC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring2][C]
InChI: InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1
Topological polar surface area: 200.0
XLogP: 1.9
The molecule is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
Topological polar surface area: 99.4
XLogP: -2.2
The molecule is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.
IUPAC name: (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILES: c1ccc([C@H]2CN3CCSC3=N2)cc1
SELFIES: [C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C]
InChI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
Topological polar surface area: 40.9
XLogP: 1.8
The molecule is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine.
IUPAC name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1
Topological polar surface area: 369.0
The molecule is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2,3-dihydroxypropyl phosphate
SMILES: O=P([O-])(OCC(O)CO)OC[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6?/m1/s1
Topological polar surface area: 140.0
XLogP: -3.7
The molecule is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose.
IUPAC name: (2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILES: OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.
IUPAC name: azanium
SMILES: [NH4+]
SELFIES: [NH4+1]
InChI: InChI=1S/H3N/h1H3/p+1
Topological polar surface area: 1.0
XLogP: -0.7
The molecule is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-).
IUPAC name: 2-hydroxy-4-oxopentanedioic acid
SMILES: O=C(O)C(=O)CC(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)
Topological polar surface area: 112.0
XLogP: -1.4
The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxy-2-methylbut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C=CC(C)(CO)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][Ring1][C][O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1
Topological polar surface area: 204.0
XLogP: -4.0
The molecule is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;hydrochloride
SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.Cl
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][/C][=C][\NH1][/C][=Branch2][Ring2][Branch1][=C][\C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][S][C][=N][C][Ring2][Ring2][Branch2][=O].[Cl]
InChI: InChI=1S/C33H34N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);1H/b24-13-,27-14-,28-15-;
Topological polar surface area: 161.0
The molecule is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.
IUPAC name: [(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate
SMILES: COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)N3CO1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C@H1][C][C@H1][C][C][C][C@H1][Branch1][S][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Ring2][Ring1][O][N][Ring1][=C][C][O][Ring2][Ring1][C]
InChI: InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23-,24+,25+/m1/s1
Topological polar surface area: 68.2
XLogP: 5.6
The molecule is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H](N)CC(=N)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N4O5/c10-4(3-7(12)15)8(16)13-5(9(17)18)1-2-6(11)14/h4-5H,1-3,10H2,(H2,11,14)(H2,12,15)(H,13,16)(H,17,18)/t4-,5-/m0/s1
Topological polar surface area: 179.0
XLogP: -5.9
The molecule is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.
IUPAC name: 1,3,5-trimethoxybenzene
SMILES: COc1cc(OC)cc(OC)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Topological polar surface area: 27.7
XLogP: 2.0
The molecule is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime.
IUPAC name: (NE)-N-(6-methylsulfanylhexylidene)hydroxylamine
SMILES: CSCCCCC/C=N/O
SELFIES: [C][S][C][C][C][C][C][/C][=N][/O]
InChI: InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6+
Topological polar surface area: 57.9
XLogP: 1.6
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate.
IUPAC name: (2S)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=NCCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
Topological polar surface area: 130.0
XLogP: -4.1
The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide.
IUPAC name: diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium
SMILES: N=C(N)NCCC[C@H]([NH3+])C(=N)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1
Topological polar surface area: 135.0
XLogP: -2.6
The molecule is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines.
SMILES: C(=NCCN1CCOCC1)=NC1CCCCC1
SELFIES: [C][=Branch1][N][=N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2
Topological polar surface area: 37.2
XLogP: 2.6
The molecule is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate.
IUPAC name: 6-acetamido-2-oxohexanoic acid
SMILES: CC(O)=NCCCCC(=O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)
Topological polar surface area: 83.5
XLogP: -0.4
The molecule is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.
IUPAC name: [(2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](O)[C@@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][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][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
Topological polar surface area: 266.0
XLogP: -5.0
The molecule is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.
IUPAC name: (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
Topological polar surface area: 157.0
XLogP: 2.3
The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.
IUPAC name: (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosa-5,8,11-trienoic acid
SMILES: CCCCC[C@H](O)[C@@H](O)C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/t18-,19-/m0/s1
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.
IUPAC name: [(3S,4S)-3,4-dihydroxy-2,5-dioxohexyl] phosphate
SMILES: CC(=O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]
SELFIES: [C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1
Topological polar surface area: 147.0
XLogP: -3.5
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 a palmitoyl 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 hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=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][=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/C30H58O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(34)38-23-22-35-24-26(36-19-16-31)30-29(39-21-18-33)27(25-40-30)37-20-17-32/h26-27,29-33H,2-25H2,1H3/t26?,27?,29-,30-/m1/s1
Topological polar surface area: 133.0
XLogP: 4.7
The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.
IUPAC name: (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioic acid
SMILES: O=C(O)C[C@H](N=C(O)CC1C(O)=Nc2ccccc21)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8?,10-/m0/s1
Topological polar surface area: 133.0
XLogP: -0.8
The molecule is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).
IUPAC name: (2R)-2-[2-[2-[[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid;iron
SMILES: C[C@@H](C(O)=NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CCC1(O)C(=O)O.[Fe]
SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O].[Fe]
InChI: InChI=1S/C16H22N2O12.Fe/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21;/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27);/t8-,15+,16?;/m0./s1
Topological polar surface area: 228.0
The molecule is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.
IUPAC name: 4-methoxybenzoate
SMILES: COc1ccc(C(=O)[O-])cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
Topological polar surface area: 49.4
XLogP: 2.6