introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.
IUPAC name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES: CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
Topological polar surface area: 107.0
XLogP: 4.2
The molecule is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.
IUPAC name: [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
Topological polar surface area: 153.0
XLogP: -4.3
The molecule is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.
IUPAC name: 2-amino-4-phosphonooxybutanoic acid
SMILES: NC(CCOP(=O)(O)O)C(=O)O
SELFIES: [N][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
Topological polar surface area: 130.0
XLogP: -5.5
The molecule is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.
IUPAC name: diethoxy-(4-methylsulfinylphenoxy)-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
Topological polar surface area: 96.1
XLogP: 2.2
The molecule is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.
IUPAC name: [3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl] 4-hydroxy-3,5-dimethoxybenzoate
SMILES: COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O]
InChI: InChI=1S/C18H18O9/c1-24-14-4-9(5-15(25-2)17(14)22)18(23)27-13-7-10(19)6-12(20)11(13)8-16(21)26-3/h4-7,19-20,22H,8H2,1-3H3
Topological polar surface area: 132.0
XLogP: 2.0
The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
IUPAC name: (6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1][=C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13H,6-7H2,1-5H3/b9-8+/t12-,13+,23-/m0/s1
Topological polar surface area: 69.7
XLogP: 4.4
The molecule is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][=Branch1][Ring2][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Branch1][Ring2][=C][C][C@][Branch1][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][Branch1][C][C][C][C@@][Branch1][C][C][C@][Ring1][P][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][O][C][Branch1][C][C][=O][C][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C35H54O10/c1-19(2)20(3)15-28(37)45-27-18-26-31(6)11-10-24(44-29-17-25(42-8)30(38)21(4)43-29)16-23(31)9-12-34(26,40)35(41)14-13-33(39,22(5)36)32(27,35)7/h9,15,19,21,24-27,29-30,38-41H,10-14,16-18H2,1-8H3/b20-15+/t21-,24+,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-/m1/s1
Topological polar surface area: 152.0
XLogP: 2.8
The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).
IUPAC name: trisodium;3-(3-carboxypropyl)-2-[(E,3E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILES: CC1(CCCC(=O)[O-])C(=CC=Cc2cc(-c3ccccc3)[o+]c3cc4c(cc23)C(CS(=O)(=O)O)=CC(C)(C)N4CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]
SELFIES: [C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch2][Branch1][S][=C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O+1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][S][Ring1][=Branch1][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Branch1][#C].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3
Topological polar surface area: 315.0
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][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/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,41,44H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t41-/m0/s1
Topological polar surface area: 72.8
XLogP: 15.4
The molecule is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
IUPAC name: 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
SMILES: CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
Topological polar surface area: 83.1
XLogP: 5.4
The molecule is a 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a polyphenol and an olefinic compound. It derives from a daidzein.
IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES: CC(C)=CCc1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][Ring2][Ring1][Ring1][=Ring1][=C]
InChI: InChI=1S/C20H18O4/c1-12(2)3-8-15-18(22)10-9-16-19(23)17(11-24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3
Topological polar surface area: 66.8
XLogP: 4.4
The molecule is an azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the control of various diseases. It has a role as an antifungal agrochemical. It is an azabicycloalkane and a dichlorophenyl dicarboximide fungicide.
IUPAC name: (1R,5S)-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILES: C[C@@]12C[C@]1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O
SELFIES: [C][C@@][C][C@][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+
Topological polar surface area: 37.4
XLogP: 3.0
The molecule is a dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine It has a role as a human metabolite. It is a conjugate acid of a pyroglutamylglutaminate.
IUPAC name: (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1
Topological polar surface area: 139.0
XLogP: -2.2
The molecule is a carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It derives from a (S)-2-trans-abscisic acid.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][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/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21-/m1/s1
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.
IUPAC name: 6-amino-7,9-dihydropurin-8-one
SMILES: Nc1ncnc2[nH]c(O)nc12
SELFIES: [N][C][=N][C][=N][C][NH1][C][Branch1][C][O][=N][C][Ring1][#Branch2][=Ring1][=Branch1]
InChI: InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
Topological polar surface area: 92.9
XLogP: -1.2
The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
IUPAC name: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
SELFIES: [N][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
Topological polar surface area: 99.8
XLogP: 0.4
The molecule is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(46-24(11)48-22-14(34)8(3-29)43-23(41)20(22)40)5-42-25-19(39)17(37)21(9(4-30)45-25)47-26-18(38)16(36)12(32)7(2-28)44-26/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.
IUPAC name: (4S)-4-amino-5-(naphthalen-2-ylamino)-5-oxopentanoate
SMILES: N[C@@H](CCC(=O)[O-])C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/p-1/t13-/m0/s1
Topological polar surface area: 95.2
XLogP: -0.3
The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).
IUPAC name: [(2S,3S,4S)-3,4-dihydroxy-2-[[(2S)-2-hydroxytetracosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-1/t38-,39-,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1
Topological polar surface area: 250.0
XLogP: 11.9
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.
IUPAC name: N-(2-hydroxyethyl)docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=NCCO
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][=N][C][C][O]
InChI: InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27)
Topological polar surface area: 49.3
XLogP: 9.4
The molecule is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.
IUPAC name: 2-(3-methylbut-2-enoylamino)acetic acid
SMILES: CC(C)=CC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)
Topological polar surface area: 66.4
XLogP: 0.6
The molecule is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
IUPAC name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][O][P][C@H1][C][C@H1][Branch2][#Branch2][#Branch2][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][#Branch1][N][C][=Branch1][C][=O][N][=C][Ring2][Branch2][Ring1][O]
InChI: InChI=1S/C50H67N10O36P5/c1-21-11-56(46(67)51-41(21)62)36-6-26(61)31(88-36)16-84-98(75,76)94-28-8-38(58-13-23(3)43(64)53-48(58)69)90-33(28)18-86-100(79,80)96-30-10-40(60-15-25(5)45(66)55-50(60)71)92-35(30)20-87-101(81,82)95-29-9-39(59-14-24(4)44(65)54-49(59)70)91-34(29)19-85-99(77,78)93-27-7-37(89-32(27)17-83-97(72,73)74)57-12-22(2)42(63)52-47(57)68/h11-15,26-40,61H,6-10,16-20H2,1-5H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,51,62,67)(H,52,63,68)(H,53,64,69)(H,54,65,70)(H,55,66,71)(H2,72,73,74)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1
Topological polar surface area: 603.0
XLogP: -9.0
The molecule is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
IUPAC name: methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
SELFIES: [C][=C][C@H1][C@H1][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][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C@@H1][N][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
Topological polar surface area: 163.0
XLogP: 0.6
The molecule is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.
IUPAC name: 2-hydroxy-2-methyl-3-oxobutanoate
SMILES: CC(=O)C(C)(O)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 77.4
XLogP: -0.1