introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxylauroyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxydodecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCC[C@H](O)CC(=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@H1][Branch1][C][O][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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1
Topological polar surface area: 421.0
XLogP: -2.2
The molecule is a tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tri-trans,poly-cis-undecaprenyl diphosphate(3-).
IUPAC name: phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,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-undecaenyl] hydrogen 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
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][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-
Topological polar surface area: 113.0
XLogP: 17.4
The molecule is a 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an apoptosis inducer.
IUPAC name: (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
SMILES: O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21
SELFIES: [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
Topological polar surface area: 29.1
XLogP: 4.7
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
IUPAC name: (2S,3S,4R,5R,6R)-3-[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](N=C(C)O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O
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][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Branch1][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C93H161N5O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-61(100)49-63(101)97-62(48-60-45-42-41-43-46-60)85(112)98-65(86(113)95-52(3)84(111)94-51(2)50-120-88-74(110)78(117-12)76(116-11)58(9)125-88)54(5)122-93-82(69(105)66(102)55(6)124-93)130-90-73(109)77(67(103)56(7)123-90)128-92-81(119-14)72(108)75(57(8)126-92)127-89-71(107)70(106)79(83(131-89)87(114)115)129-91-80(118-13)68(104)64(53(4)121-91)96-59(10)99/h41-43,45-46,51-58,61-62,64-83,88-93,100,102-110H,15-40,44,47-50H2,1-14H3,(H,94,111)(H,95,113)(H,96,99)(H,97,101)(H,98,112)(H,114,115)/t51-,52+,53-,54+,55-,56-,57-,58-,61?,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,88?,89+,90-,91-,92-,93?/m0/s1
Topological polar surface area: 533.0
XLogP: 8.9
The molecule is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid.
IUPAC name: [(2R)-3-icosanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)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][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,46H,6-8,10,12-14,16,18-20,22,24-45H2,1-5H3/b11-9-,17-15-,23-21-/t46-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.5
The molecule is a cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 sphingosine.
IUPAC name: [(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]azanium
SMILES: CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/p+1/b17-16+/t19-,20+/m0/s1
Topological polar surface area: 68.1
XLogP: 6.4
The molecule is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20N4O7/c1-9(21)18-13(8-10-2-4-11(5-3-10)20(26)27)15(23)19-12(16(24)25)6-7-14(17)22/h2-5,12-13H,6-8H2,1H3,(H2,17,22)(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1
Topological polar surface area: 184.0
XLogP: -0.6
The molecule is a carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a kanamycin A. It is a conjugate base of a 6''-O-carbamoylkanamycin A(4+).
IUPAC name: [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl carbamate
SMILES: N=C(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O
SELFIES: [N][=C][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
Topological polar surface area: 315.0
XLogP: -7.5
The molecule is the monohydrate form of lidocaine hydrochloride. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine hydrochloride.
IUPAC name: [2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride;hydrate
SMILES: CCN(CC)CC(O)=Nc1c(C)cccc1C.Cl.O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl].[O]
InChI: InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2
Topological polar surface area: 34.5
The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.
IUPAC name: 2-[[2-[[(2S)-2-acetamido-3-[3-[(4-arsonophenyl)diazenyl]-4-hydroxyphenyl]propanoyl]amino]acetyl]amino]acetic acid
SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(O)=NCC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H24AsN5O9/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34,35)36/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H2,34,35,36)/t17-/m0/s1
Topological polar surface area: 227.0
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
IUPAC name: (1R,10S,11S,14R)-14-methoxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILES: CO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@@H]23
SELFIES: [C][O][C@@H1][O][C][C@@][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=C]
InChI: InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19+,20+,21-/m0/s1
Topological polar surface area: 38.7
XLogP: 4.9
The molecule is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid.
IUPAC name: 3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoate
SMILES: COC(=O)C(O)C(C(=O)[O-])C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C]
InChI: InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1
Topological polar surface area: 86.7
XLogP: 1.0
The molecule is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid.
IUPAC name: (Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoate
SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10-
Topological polar surface area: 52.7
XLogP: 5.4
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamyl-L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C20H23N3O6/c21-15(7-9-17(24)25)19(28)23-16(8-10-18(26)27)20(29)22-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15-16H,7-10,21H2,(H,22,29)(H,23,28)(H,24,25)(H,26,27)/t15-,16-/m0/s1
Topological polar surface area: 159.0
XLogP: -1.7
The molecule is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
IUPAC name: disodium;dioxido(dioxo)molybdenum;heptahydrate
SMILES: O.O.O.O.O.O.O.[Mo].[Na+].[Na+].[O-].[O-].[O].[O]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[Mo].[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mo.2Na.7H2O.4O/h;;;7*1H2;;;;/q;2*+1;;;;;;;;;;2*-1
Topological polar surface area: 87.3
The molecule is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
IUPAC name: (10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-[[(3R)-3-methyl-2-oxopentanoyl]amino]-9,14,17-trioxo-N-[(Z)-prop-1-enyl]-8,13,16-triazatetracyclo[18.3.1.02,7.06,10]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide
SMILES: C/C=C\N=C(O)[C@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](NC(=O)C(=O)[C@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21+,25+,27-,33+/m1/s1
Topological polar surface area: 266.0
XLogP: -0.4
The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.
IUPAC name: 1H-indole-4-carbaldehyde
SMILES: O=Cc1cccc2[nH]ccc12
SELFIES: [O][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
Topological polar surface area: 32.9
XLogP: 2.2
The molecule is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
Topological polar surface area: 292.0
XLogP: -6.1
The molecule is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of 1-benzothiophenes, a N-acylpiperazine, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an aromatic primary alcohol.
IUPAC name: N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILES: CC(C)C[C@H](N=C(O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
Topological polar surface area: 173.0
XLogP: 4.4
The molecule is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite.
IUPAC name: 1-phenylethanol
SMILES: CC(O)c1ccccc1
SELFIES: [C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Topological polar surface area: 20.2
XLogP: 1.4
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J3.
IUPAC name: (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILES: CC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][/C][=C][/C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H26O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h3-4,6-7,9-10,13,15-17H,2,5,8,11-12,14H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-6+,18-13+/t17-/m0/s1
Topological polar surface area: 57.2
XLogP: 4.9
The molecule is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite. It is a conjugate acid of a (R)-pantothenate.
IUPAC name: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Topological polar surface area: 107.0
XLogP: -1.1
The molecule is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is a tautomer of a beta-Asp-Arg zwitterion.
IUPAC name: (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)C[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
Topological polar surface area: 194.0
XLogP: -5.3
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of phenols.
IUPAC name: 4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1
SELFIES: [C][/C][=C][/C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+
Topological polar surface area: 33.4
XLogP: 4.6