introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-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] (E)-docos-2-enethioate
SMILES: CCCCCCCCCCCCCCCCCCC/C=C/C(=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][=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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b23-22+/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.8
The molecule is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.
IUPAC name: 4-[(4-aminophenyl)diazenyl]aniline
SMILES: Nc1ccc(N=Nc2ccc(N)cc2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][=C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
Topological polar surface area: 76.8
XLogP: 2.7
The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)[O-]
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][#Branch1][C][O][C][=Branch1][C][=O][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][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.2
The molecule is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO.
SMILES: CC1(C)N([O])C(c2ccc(C(=O)[O-])cc2)=[N+]([O-])C1(C)C
SELFIES: [C][C][Branch1][C][C][N][Branch1][C][OH0][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N+1][Branch1][C][O-1][C][Ring1][P][Branch1][C][C][C]
InChI: InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)/p-1
Topological polar surface area: 73.1
XLogP: 1.4
The molecule is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a dimethoxybenzene, a member of phenols, an aromatic ketone, a primary alcohol and a primary alpha-hydroxy ketone.
IUPAC name: 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
SMILES: COc1cc(C(=O)CO)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
Topological polar surface area: 76.0
XLogP: -0.4
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m0/s1
Topological polar surface area: 149.0
XLogP: 10.0
The molecule is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).
IUPAC name: (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILES: C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1
Topological polar surface area: 125.0
XLogP: 4.4
The molecule is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.
IUPAC name: 3,4-dihydroxybenzoic acid
SMILES: O=C(O)c1ccc(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Topological polar surface area: 77.8
XLogP: 1.1
The molecule is a dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). It derives from an aniline.
IUPAC name: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES: Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1
SELFIES: [N][C][=C][C][=C][Branch1][S][C@@H1][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][#C]
InChI: InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
Topological polar surface area: 98.7
XLogP: -0.9
The molecule is a ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. It derives from a ganglioside GM1.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(octadecanoylamino)octadecoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch2][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C73H133N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h44-51,53-71,77-81,84-86,88-95H,5-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
Topological polar surface area: 541.0
XLogP: 4.5
The molecule is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid.
IUPAC name: (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES: C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O)[C@@H]21
SELFIES: [C][C@H1][C][C][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1
Topological polar surface area: 69.6
XLogP: 1.9
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone.
IUPAC name: 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][O][C]
InChI: InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Topological polar surface area: 81.7
XLogP: 3.0
The molecule is a monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a 2-imino-3-(indol-3-yl)propanoic acid and a 2-iminio-3-(indol-3-yl)propanoate.
IUPAC name: 2-imino-3-(1H-indol-3-yl)propanoate
SMILES: N=C(Cc1c[nH]c2ccccc12)C(=O)[O-]
SELFIES: [N][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/p-1
Topological polar surface area: 79.8
XLogP: 2.0
The molecule is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It contains a pitavastatin(1-).
IUPAC name: calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILES: O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1].[O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1].[Ca+2]
InChI: InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1
Topological polar surface area: 187.0
The molecule is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a L-fucopyranose and an alpha-D-glucose.
IUPAC name: (3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
SMILES: C[C@@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)8(17)10(11(19)20-3)22-12-9(18)7(16)6(15)4(2-13)21-12/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 N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate base of a N-tetradecanoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H64NO6P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39-40(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H2,36,37,38)/p-2/b27-25+/t30-,31+/m0/s1
Topological polar surface area: 122.0
XLogP: 10.5
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid. It is a conjugate acid of an oscr#1(1-).
IUPAC name: 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O]
InChI: InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1
Topological polar surface area: 96.2
XLogP: 0.5
The molecule is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1
Topological polar surface area: 207.0
XLogP: -3.7
The molecule is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a pyrrolidine alkaloid. It derives from a hydride of a nicotine.
IUPAC name: 3-[(2S)-pyrrolidin-2-yl]pyridine
SMILES: c1cncc([C@@H]2CCCN2)c1
SELFIES: [C][=C][N][=C][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][O]
InChI: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1
Topological polar surface area: 24.9
XLogP: 0.2
The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-).
IUPAC name: potassium;(2E)-3-ethyl-2-[(2E,4E)-5-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate
SMILES: CC[N+]1=C(C=CC=CC=C2N(C)c3ccc(N=C([O-])CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.[K+]
SELFIES: [C][C][N+1][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][=C][Branch1][C][O-1][C][I][C][=C][Ring1][O][C][Ring1][#C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Ring1][=C].[K+1]
InChI: InChI=1S/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1
Topological polar surface area: 167.0
The molecule is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2.
IUPAC name: (Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,6-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/p-1/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.7
The molecule is a glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. It is an amino cyclitol glycoside and a glycoside phosphate. It derives from a ribostamycin. It is a conjugate base of a 5''-phosphoribostamycin(2+).
IUPAC name: [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=N][O][C@H1][C@H1][Branch2][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=Branch1][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
Topological polar surface area: 309.0
XLogP: -10.3
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.
IUPAC name: [(2R)-1-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1
Topological polar surface area: 78.9
XLogP: 23.2
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-methylsuccinyl-CoA.
IUPAC name: (3S)-4-[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]-3-methyl-4-oxobutanoate
SMILES: C[C@@H](CC(=O)[O-])C(=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@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][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/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 440.0
XLogP: -5.3