introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.
IUPAC name: 2-[(1R,4S,6R)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILES: C=C(C)[C@@H]1C[C@H](O)C(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@H1][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][N][O]
InChI: InChI=1S/C21H30O3/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h9-11,16-18,22-24H,2,5-8,12H2,1,3-4H3/t16-,17+,18-/m0/s1
Topological polar surface area: 60.7
XLogP: 5.2
The molecule is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid.
IUPAC name: 1-hydroxypiperidine-2-carboxylic acid
SMILES: O=C(O)C1CCCCN1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][O]
InChI: InChI=1S/C6H11NO3/c8-6(9)5-3-1-2-4-7(5)10/h5,10H,1-4H2,(H,8,9)
Topological polar surface area: 60.8
XLogP: -1.5
The molecule is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate.
IUPAC name: 2-hydroxypentanoic acid
SMILES: CCCC(O)C(=O)O
SELFIES: [C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 0.4
The molecule is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.
IUPAC name: 4-[(E)-2-carboxyethenyl]phenolate
SMILES: O=C(O)/C=C/c1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+
Topological polar surface area: 60.4
XLogP: 2.1
The molecule is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,5,6-trihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O[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]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][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][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(34)16(39)20(43)29(52-6)55-24-15(38)10(50-26(47)22(24)45)5-48-27-19(42)18(41)13(36)9(54-27)4-49-28-23(46)25(14(37)8(3-33)51-28)56-30-21(44)17(40)12(35)7(2-32)53-30/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29-,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -10.1
The molecule is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-).
IUPAC name: 3-[bis(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonic acid
SMILES: CC1=CC(=C(c2ccc(N)c(S(=O)(=O)O)c2)c2ccc(N)c(S(=O)(=O)O)c2)C=C(S(=O)(=O)O)C1=N
SELFIES: [C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][P][=N]
InChI: InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
Topological polar surface area: 264.0
XLogP: 1.2
The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
IUPAC name: 2-[3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
SMILES: O=c1c(O)c(-c2cc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch2][Ring2][#Branch1][C][=C][C][Branch1][C][O][=C][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][Branch1][C][O][=C][Ring2][Ring1][Ring2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring1][Branch2]
InChI: InChI=1S/C21H20O13/c22-5-12-14(27)16(29)18(31)21(33-12)34-20-9(25)1-6(2-10(20)26)19-17(30)15(28)13-8(24)3-7(23)4-11(13)32-19/h1-4,12,14,16,18,21-27,29-31H,5H2/t12-,14-,16+,18-,21-/m1/s1
Topological polar surface area: 227.0
XLogP: 0.0
The molecule is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-).
IUPAC name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 202.0
XLogP: -3.0
The molecule is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-).
IUPAC name: calcium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
SELFIES: [C][C][Branch1][C][C][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[Ca+2]
InChI: InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1
Topological polar surface area: 304.0
The molecule is a monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. It derives from a beta-D-glucose.
IUPAC name: (2S,4aR,6R,7R,8R,8aR)-6,7-dihydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES: CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring1][S][Ring1][#Branch2]
InChI: InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1
Topological polar surface area: 115.0
XLogP: -1.8
The molecule is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-).
IUPAC name: 5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2,5-dioxopentanoic acid
SMILES: O=C(O)CN=C(O)[C@H](CS)N=C(O)CCC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1
Topological polar surface area: 151.0
XLogP: -1.9
The molecule is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.
IUPAC name: 2,6-dihydroxyanthracene-9,10-dione
SMILES: O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][P]
InChI: InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
Topological polar surface area: 74.6
XLogP: 2.2
The molecule is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).
IUPAC name: (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
SMILES: CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl.O
SELFIES: [C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl].[O]
InChI: InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
Topological polar surface area: 34.5
The molecule is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone.
IUPAC name: (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
SELFIES: [O][=C][Branch2][Ring2][=Branch1][/C][=C][/C][=C][C][=C][Branch1][C][O][C][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][Ring2][Ring1][Ring1][C][=C][C][=C][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][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Topological polar surface area: 256.0
XLogP: -0.8
The molecule is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.
IUPAC name: (3R)-piperidin-1-ium-3-carboxylate
SMILES: O=C(O)[C@@H]1CCCNC1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][N][C][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
Topological polar surface area: 56.7
XLogP: -2.2
The molecule is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.
IUPAC name: sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C].[Na+1]
InChI: InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
Topological polar surface area: 110.0
The molecule is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanyl]propanoic acid
SMILES: N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#C][C][S][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Topological polar surface area: 177.0
XLogP: -5.6
The molecule is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It derives from a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
Topological polar surface area: 321.0
XLogP: -6.7
The molecule is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is a conjugate acid of an oxetanocin A 4-(dihydrogen phosphate).
IUPAC name: [(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]1CO
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring1][#Branch2][C][O]
InChI: InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6-,10-/m1/s1
Topological polar surface area: 172.0
XLogP: -2.6
The molecule is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines.
IUPAC name: (2S)-2-acetamido-6-[[[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphoryl]amino]hexanoic acid
SMILES: CC(O)=N[C@@H](CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O)N1CCOCC1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][#Branch2][C][C][C][C][N][P][=Branch1][C][=O][Branch2][Ring2][=Branch1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H39N8O9P/c1-15(33)29-16(24(36)37)6-4-5-7-28-42(38,31-8-10-39-11-9-31)40-12-17-19(34)20(35)23(41-17)32-14-27-18-21(30(2)3)25-13-26-22(18)32/h13-14,16-17,19-20,23,34-35H,4-12H2,1-3H3,(H,28,38)(H,29,33)(H,36,37)/t16-,17+,19+,20+,23+,42?/m0/s1
Topological polar surface area: 214.0
XLogP: -2.1
The molecule is a trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of thiazolidines and a monocarboxylic acid. It derives from a penicillanic acid.
IUPAC name: (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1
Topological polar surface area: 74.6
XLogP: -1.3
The molecule is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.
IUPAC name: 5-chloro-2-hydroxybenzoic acid
SMILES: O=C(O)c1cc(Cl)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
Topological polar surface area: 57.5
XLogP: 3.1
The molecule is a dipeptide formed from L-alanyl and L-leucine residues. It has a role as a metabolite. It is a tautomer of an Ala-Leu zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.8
The molecule is a member of guanidines and an organosulfinic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion.
IUPAC name: 2-(diaminomethylideneamino)ethanesulfinic acid
SMILES: N=C(N)NCCS(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)
Topological polar surface area: 121.0
XLogP: -2.1
The molecule is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.
IUPAC name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.3
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring2][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)33-24(22-30-5)23-32-34(28,29)31-21-20-26(2,3)4/h24H,6-23H2,1-5H3/t24-/m1/s1
Topological polar surface area: 94.1
XLogP: 6.1
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-(5-oxo-1,2-oxazol-2-yl)propanoic acid
SMILES: N[C@@H](Cn1ccc(=O)o1)C(=O)O
SELFIES: [N][C@@H1][Branch1][N][C][N][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1
Topological polar surface area: 92.9
XLogP: -3.1
The molecule is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of corroles and a tetrapyrrole fundamental parent.
IUPAC name: 22,23-dihydro-21H-corrin
SMILES: C1=Cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1
SELFIES: [C][=C][C][=N][C][Ring1][Branch1][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][N][=C][C][=C][C][=C][Ring2][Ring1][C][NH1][Ring1][Branch1][NH1][Ring1][O][NH1][Ring1][P]
InChI: InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H
Topological polar surface area: 60.3
XLogP: 4.0