introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][Branch1][S][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=C][Ring2][Ring2][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Topological polar surface area: 267.0
XLogP: -2.5
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 77.8
XLogP: 6.5
The molecule is a member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 4-pyridones, a monocarboxylic acid amide and an alkaloid.
IUPAC name: 6-benzyl-4-oxo-1H-pyridine-3-carboxamide
SMILES: N=C(O)c1c[nH]c(Cc2ccccc2)cc1=O
SELFIES: [N][=C][Branch1][C][O][C][=C][NH1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=O]
InChI: InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16)
Topological polar surface area: 72.2
XLogP: 1.7
The molecule is a monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
IUPAC name: (1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
SMILES: COc1cc2c(cc1OC)[C@@]13CCN(C)CC4=CCO[C@H]5CC(=O)N2[C@H]1[C@H]5[C@H]4CC3=O
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@][C][C][N][Branch1][C][C][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C@H1][Ring1][S][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1
Topological polar surface area: 68.3
XLogP: 0.2
The molecule is an aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It derives from a paromomycin.
IUPAC name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]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]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
SELFIES: [N][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][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][N][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
Topological polar surface area: 430.0
The molecule is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.
IUPAC name: 3-methylhexanedioic acid
SMILES: CC(CCC(=O)O)CC(=O)O
SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
Topological polar surface area: 74.6
XLogP: 0.4
The molecule is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-lysyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2,6-diaminohexanoate
SMILES: NCCCC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(25)31-12-9(5-29-32(26,27)28)30-15(11(12)24)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24H,1-5,17-18H2,(H2,19,20,21)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 244.0
XLogP: -6.0
The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.
IUPAC name: 2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC1(OC)CCC2(C=CC(=O)C=C2)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][Ring1][=N]
InChI: InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3/t25-,27?/m1/s1
Topological polar surface area: 55.8
XLogP: 8.2
The molecule is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1
Topological polar surface area: 352.0
XLogP: -6.8
The molecule is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11-,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylmannose. It derives from a beta-D-xylose.
IUPAC name: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a tetradecanoic acid. It is a conjugate acid of a myristoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetradecanethioate
SMILES: CCCCCCCCCCCCCC(=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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is a conjugate base of a (9Z)-12-(phosphonooxy)octadecenoic acid.
IUPAC name: (Z)-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 an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion.
IUPAC name: (2S)-1-methylpyrrolidine-2-carboxylic acid
SMILES: CN1CCC[C@H]1C(=O)O
SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 40.5
XLogP: -1.9
The molecule is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-).
IUPAC name: disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILES: O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C].[Na+1].[Na+1]
InChI: InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
Topological polar surface area: 172.0
The molecule is the D-enantiomer of phenylalanine. It is a phenylalanine and a D-alpha-amino acid. It is a conjugate base of a D-phenylalaninium. It is a conjugate acid of a D-phenylalaninate. It is an enantiomer of a L-phenylalanine. It is a tautomer of a D-phenylalanine zwitterion.
IUPAC name: (2R)-2-amino-3-phenylpropanoic acid
SMILES: N[C@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. It is a very long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexacosanoic acid.
IUPAC name: 3-oxohexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)
Topological polar surface area: 54.4
XLogP: 11.3
The molecule is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a N-acyl-L-alanine. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine.
IUPAC name: (2S)-2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]propanoic acid
SMILES: C[C@H](N=C(O)CCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][S][N][=C][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1
Topological polar surface area: 159.0
XLogP: 0.2
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-oxo-ETE-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=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][=Branch1][C][=O][/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/C41H64N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-28,30,34-36,40,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b7-6-,12-10-,13-11-,19-16+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: -0.8
The molecule is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.
IUPAC name: N-[5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
SMILES: N=C(N)NCCCC(N=C(O)c1ccccc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)
Topological polar surface area: 123.0
XLogP: 2.6
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
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]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O][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][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C32H55NO26/c1-7(39)33-13-17(43)24(56-30-21(47)18(44)14(40)8(2-34)52-30)12(6-38)55-29(13)58-26-15(41)9(3-35)54-32(22(26)48)59-27-16(42)10(4-36)53-31(23(27)49)57-25-11(5-37)51-28(50)20(46)19(25)45/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30+,31+,32+/m1/s1
Topological polar surface area: 436.0
XLogP: -10.1