introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. It derives from a nonanoic acid and a coenzyme A. It is a conjugate acid of a nonanoyl-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] nonanethioate
SMILES: CCCCCCCCC(=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][=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/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.1
The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, a hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a hydride of a friedelane.
IUPAC name: (2R,4aS,6aS,6aR,6bS,8aS,9R,11R,12aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
SMILES: C[C@H]1C(=O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
SELFIES: [C][C@H1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@H1][C@][Ring1][Branch2][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18-22,31H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,25+,26+,27+,28+,29+,30-/m0/s1
Topological polar surface area: 74.6
XLogP: 7.6
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA.
IUPAC name: 6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-6-oxohexanoate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 461.0
XLogP: -6.1
The molecule is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine.
IUPAC name: 1,7-dihydropurin-6-one
SMILES: Oc1ncnc2[nH]cnc12
SELFIES: [O][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Topological polar surface area: 70.1
XLogP: -0.5
The molecule is a diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a member of phenols, a diterpenoid and a member of phenanthrenes.
IUPAC name: 7,8-dimethyl-2-propan-2-ylphenanthren-3-ol
SMILES: Cc1ccc2c(ccc3cc(C(C)C)c(O)cc32)c1C
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][=C][=C][Ring2][Ring1][C][C]
InChI: InChI=1S/C19H20O/c1-11(2)17-9-14-6-8-15-13(4)12(3)5-7-16(15)18(14)10-19(17)20/h5-11,20H,1-4H3
Topological polar surface area: 20.2
XLogP: 5.9
The molecule is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of resorcinols, an organic heterotricyclic compound and an oxacycle.
IUPAC name: 4-furo[2,3-f][1,3]benzodioxol-6-yl-6-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES: CC(C)=CCc1cc(-c2cc3cc4c(cc3o2)OCO4)c(O)cc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][O][Ring1][Branch2][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H18O5/c1-11(2)3-4-12-5-14(16(22)8-15(12)21)18-6-13-7-19-20(24-10-23-19)9-17(13)25-18/h3,5-9,21-22H,4,10H2,1-2H3
Topological polar surface area: 72.1
XLogP: 5.0
The molecule is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It contains a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid and a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid.
IUPAC name: 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
SMILES: Cc1ccc(C(=O)O)c(C2=NC(=O)C(C)(C(C)C)N2)c1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H18N2O3/c1-8(2)15(4)14(20)16-12(17-15)11-7-9(3)5-6-10(11)13(18)19/h5-8H,1-4H3,(H,18,19)(H,16,17,20)
Topological polar surface area: 78.8
XLogP: 2.3
The molecule is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-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-tricosanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=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][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/C44H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h31-33,37-39,43,54-55H,4-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/p-4/t33-,37-,38-,39+,43-/m1/s1
Topological polar surface area: 400.0
XLogP: 5.2
The molecule is a 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. It derives from a 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol.
IUPAC name: (3S,4R,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1
Topological polar surface area: 37.3
XLogP: 7.6
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][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][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C51H101NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-44(55)50(60)52-42(40-61-51-49(59)48(58)47(57)45(39-53)62-51)46(56)43(54)37-34-31-28-26-25-27-30-33-36-41(2)3/h41-49,51,53-59H,4-40H2,1-3H3,(H,52,60)/t42-,43+,44?,45+,46-,47+,48-,49+,51+/m0/s1
Topological polar surface area: 189.0
XLogP: 15.6
The molecule is a tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a pterin phosphate and a tetrahydropterin. It contains a diphosphate group. It is a conjugate acid of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-). It is a tautomer of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate.
IUPAC name: (2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)NCC(COP(=O)(O)OP(=O)(O)O)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][P]
InChI: InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
Topological polar surface area: 205.0
XLogP: -4.2
The molecule is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][C][O][C@H1][C@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H32O18S/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)16(27)32-6(3-20)13(15)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13+,14-,15+,16?,17-,18-/m0/s1
Topological polar surface area: 300.0
XLogP: -6.2
The molecule is a polyunsaturated dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a chorismic acid.
IUPAC name: (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILES: C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-]
SELFIES: [C][=C][Branch2][Ring1][C][O][C@@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
Topological polar surface area: 110.0
XLogP: 1.5
The molecule is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone.
IUPAC name: [(3S)-2-oxooxolan-3-yl]azanium
SMILES: [NH3+][C@H]1CCOC1=O
SELFIES: [NH3+1][C@H1][C][C][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1
Topological polar surface area: 53.9
XLogP: -0.6
The molecule is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.
IUPAC name: 2-[(1R,2R)-3-oxo-2-(4-sulfooxypentyl)cyclopentyl]acetic acid
SMILES: CC(CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O)OS(=O)(=O)O
SELFIES: [C][C][Branch2][Ring1][Ring2][C][C][C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17,18)/t8?,9-,10-/m1/s1
Topological polar surface area: 126.0
XLogP: 0.3
The molecule is an aspartate(2-) that is the conjugate base of L-aspartate(1-). It has a role as a fundamental metabolite. It is an aspartate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-aspartate(1-). It is an enantiomer of a D-aspartate(2-).
IUPAC name: (2S)-2-aminobutanedioate
SMILES: N[C@@H](CC(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1
Topological polar surface area: 106.0
XLogP: -2.6
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. 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-isoleucine.
IUPAC name: (2S,3S)-2-acetamido-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](N=C(C)[O-])C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m0/s1
Topological polar surface area: 69.2
XLogP: 1.3
The molecule is a piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of an anileridine.
IUPAC name: [4-[2-(4-ethoxycarbonyl-4-phenylpiperidin-1-ium-1-yl)ethyl]phenyl]azanium
SMILES: CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc([NH3+])cc2)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][NH3+1][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+2
Topological polar surface area: 58.4
XLogP: 3.7
The molecule is a doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is a conjugate base of a cytoporphyrin.
IUPAC name: (Z)-[3,7-bis(2-carboxyethyl)-12-ethenyl-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22-id-2-ylidene]methanolate
SMILES: C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)O)C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(C)=C3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring2][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?
Topological polar surface area: 156.0
XLogP: 6.5
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide.
IUPAC name: (1R,7R,9S,10S,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
SMILES: CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O
SELFIES: [C][C][Branch1][C][C][C][=C][C@][O][C@H1][Ring1][Ring1][C@H1][O][C][=Branch1][C][=O][C@@][Branch1][S][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][N][Ring1][Branch2][C][Ring1][S][=C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3/t14-,15-,16-,19-,20+/m0/s1
Topological polar surface area: 55.9
XLogP: 2.8
The molecule is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent.
IUPAC name: N,N-diethylnitrous amide
SMILES: CCN(CC)N=O
SELFIES: [C][C][N][Branch1][Ring1][C][C][N][=O]
InChI: InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
Topological polar surface area: 32.7
XLogP: 0.5
The molecule is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is an enantiomer of a glufosinate-P. It is a tautomer of a (2R)-glufosinate zwitterion.
IUPAC name: (2R)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: CP(=O)(O)CC[C@@H](N)C(=O)O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
Topological polar surface area: 101.0
XLogP: -5.0
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H102O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-61H,6-37,39-40H2,1-5H3,(H,63,64,65)/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1
Topological polar surface area: 253.0
XLogP: 16.4
The molecule is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups It contains a trimethylsilyl group. It derives from a paracetamol.
SMILES: CC(=O)N(C1=CC(=C(C=C1)O[Si])[N+](=O)[O-])[Si]
SELFIES: [C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][Si][N+1][=Branch1][C][=O][O-1][Si]
InChI: InChI=1S/C8H6N2O4Si2/c1-5(11)9(15)6-2-3-8(14-16)7(4-6)10(12)13/h2-4H,1H3
Topological polar surface area: 75.4
The molecule is a 4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. It is a 4,6-dioxohept-2-enedioic acid and a beta-diketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-fumarylpyruvate(2-).
IUPAC name: (E)-4,6-dioxohept-2-enedioic acid
SMILES: O=C(O)/C=C/C(=O)CC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+
Topological polar surface area: 109.0
XLogP: -0.7
The molecule is a cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is a conjugate base of a ceftriaxone.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO/N=C(\C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Branch1][C][\C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1
Topological polar surface area: 291.0
XLogP: -0.6