introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a dihydroxyflavone and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][#Branch1][Branch1][O][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][S][O][Ring2][Ring2][Branch1][C][=C][Ring2][Ring2][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1
Topological polar surface area: 396.0
XLogP: -2.2
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an enone, an acetate ester, a diol, a cyclic terpene ketone and a pentacyclic triterpenoid.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-1-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@@H](C(C)C)[C@]2(CO)CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@@H]12)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@@H]4O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][#C][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][=C][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
Topological polar surface area: 83.8
XLogP: 5.4
The molecule is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Branch2][#Branch1][O][C@H1][C@@H1][Branch2][#Branch1][C][O][C][C@H1][O][C@H1][Branch2][Branch1][=N][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch2][Ring2][=Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)66-29-22(50)15(43)9(3-39)62-35(29)57-5-11-17(45)21(49)26(54)34(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-36-30(23(51)16(44)10(4-40)63-36)67-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1
Topological polar surface area: 506.0
XLogP: -11.7
The molecule is a glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond It derives from a D-galactofuranose and a beta-D-galactofuranose.
IUPAC name: (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxolan-3-yl]oxyoxolane-3,4-diol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H]([C@H](O)CO)OC(O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)8-5(17)6(18)12(22-8)23-10-7(19)11(20)21-9(10)4(16)2-14/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10-,11?,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C27H45N3O19/c1-8(33)28-15-11(36)4-27(26(43)44,49-23(15)18(38)12(37)5-31)45-7-14-19(39)20(40)17(30-10(3)35)25(47-14)48-22-13(6-32)46-24(42)16(21(22)41)29-9(2)34/h11-25,31-32,36-42H,4-7H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,27+/m0/s1
Topological polar surface area: 353.0
XLogP: -7.8
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. It derives from a malonic acid.
IUPAC name: 3-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][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][O]
InChI: InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m0/s1
Topological polar surface area: 225.0
XLogP: -2.3
The molecule is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines.
IUPAC name: thiomorpholine
SMILES: C1CSCCN1
SELFIES: [C][C][S][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
Topological polar surface area: 37.3
XLogP: 0.2
The molecule is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.
IUPAC name: 3-hydroxy-7H-purin-6-one
SMILES: O=c1ncn(O)c2[nH]cnc12
SELFIES: [O][=C][N][=C][N][Branch1][C][O][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1]
InChI: InChI=1S/C5H4N4O2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2,11H,(H,6,7)
Topological polar surface area: 81.6
XLogP: -0.8
The molecule is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. It is a N-acylethanolamine and a prostaglandins Falpha. It derives from a prostaglandin F2alpha.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=NCCO)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][#C][C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1
Topological polar surface area: 110.0
XLogP: 1.8
The molecule is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.
IUPAC name: [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Topological polar surface area: 97.7
XLogP: 1.5
The molecule is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acetyl-amino acid and a N-acylglycine. It is a conjugate acid of a N-acetylglycinate.
IUPAC name: 2-acetamidoacetic acid
SMILES: CC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Topological polar surface area: 66.4
XLogP: -1.2
The molecule is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1
Topological polar surface area: 356.0
XLogP: 11.9
The molecule is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of an erythromycin D.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][C]
InChI: InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1
Topological polar surface area: 186.0
XLogP: 3.4
The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of ethanolamines, a propanolamine, a monocarboxylic acid amide and a primary amino compound.
IUPAC name: 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
SMILES: N=C(O)Cc1ccc(OCC(O)CN)cc1
SELFIES: [N][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=C][Ring1][N]
InChI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
Topological polar surface area: 98.6
XLogP: -1.2
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine.
IUPAC name: (2S)-2-acetamido-2-phenylacetate
SMILES: CC([O-])=N[C@H](C(=O)O)c1ccccc1
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/p-1/t9-/m0/s1
Topological polar surface area: 69.2
XLogP: 1.5
The molecule is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile.
IUPAC name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-[cyano(1H-indol-3-yl)methyl]sulfanylethyl]amino]-5-oxopentanoic acid
SMILES: N#CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring1][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][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)/t12-,14-,15?/m0/s1
Topological polar surface area: 195.0
XLogP: -1.9
The molecule is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2COS(=O)(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)14(8(30-15(9)25)4-29-33(26,27)28)32-16-10(18-6(2)21)12(23)11(22)7(3-19)31-16/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1
Topological polar surface area: 259.0
XLogP: -5.1
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.
IUPAC name: [(1R,3E,5R,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
SMILES: C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C
SELFIES: [C][=C][C][C][C@H1][C@@H1][Branch2][Ring2][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][C@H1][Ring2][Ring1][=N][O][C][Ring2][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-10,12,14-15,19,21-22,24-26,31-32H,1,11,13,16H2,2-5H3/b14-12+,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1
Topological polar surface area: 83.8
XLogP: 4.8
The molecule is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene.
IUPAC name: 5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylideneoxolan-2-one
SMILES: C=C1CC(CCCCCCCCCc2cccc(OC)c2OC)OC1=O
SELFIES: [C][=C][C][C][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C22H32O4/c1-17-16-19(26-22(17)23)14-10-8-6-4-5-7-9-12-18-13-11-15-20(24-2)21(18)25-3/h11,13,15,19H,1,4-10,12,14,16H2,2-3H3
Topological polar surface area: 44.8
XLogP: 6.7
The molecule is a 4-oxo monocarboxylic acid anion. It derives from a glutaramate. It is a conjugate base of a 4-oxoglutaramic acid.
IUPAC name: 5-amino-4,5-dioxopentanoate
SMILES: NC(=O)C(=O)CCC(=O)[O-]
SELFIES: [N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1
Topological polar surface area: 100.0
XLogP: -0.9
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H83N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(44)40(46)41-36(34-50-51(47,48)49-33-32-42(4,5)6)39(45)37(43)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-39,43-45H,7-34H2,1-6H3,(H-,41,46,47,48)/t36-,37+,38?,39-/m0/s1
Topological polar surface area: 148.0
XLogP: 11.2
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.
IUPAC name: 8-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxyoctanoate
SMILES: C/C(=C\C(=O)OCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
SELFIES: [C][/C][=Branch2][Ring1][Ring1][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][=N][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/p-1/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1
Topological polar surface area: 136.0
XLogP: 3.8
The molecule is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It contains a triton.
IUPAC name: tritium monohydride
SMILES: [3HH]
SELFIES: [3HH1]
InChI: InChI=1S/H2/h1H/i1+2
Topological polar surface area: 0.0
XLogP: 0.0