introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
IUPAC name: (2S)-5,7-dihydroxy-2-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C25H28O5/c1-14(2)8-10-16-6-5-7-18(24(16)29)22-13-21(28)23-20(27)12-19(26)17(25(23)30-22)11-9-15(3)4/h5-9,12,22,26-27,29H,10-11,13H2,1-4H3/t22-/m0/s1
Topological polar surface area: 87.0
XLogP: 6.2
The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has a role as an animal metabolite. It is a sphingomyelin 38:1 and a sphingomyelin d18:1. It derives from an icosanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1
Topological polar surface area: 108.0
XLogP: 14.4
The molecule is a tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
IUPAC name: [(2R,3S,4S)-3-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4,5-trihydroxypentyl] dihydrogen phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H]([C@H](O)COP(=O)(O)O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][#C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][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][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1
Topological polar surface area: 365.0
XLogP: -8.4
The molecule is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.
IUPAC name: [(3S,3'R,4'S,5'R,6'R)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILES: CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O
SELFIES: [C][C][C@H1][Branch1][C][C][C][C][/C][=C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch2][Ring1][Ring1][O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C31H42O10/c1-4-19(2)11-7-5-8-12-20(3)23(34)13-9-6-10-14-26(36)40-29-28(37)25(17-32)41-31(30(29)38)27-21(18-39-31)15-22(33)16-24(27)35/h5-6,8-10,12,14-16,19,23,25,28-30,32-35,37-38H,4,7,11,13,17-18H2,1-3H3/b8-5+,9-6+,14-10+,20-12+/t19-,23-,25+,28+,29-,30+,31-/m0/s1
Topological polar surface area: 166.0
XLogP: 3.8
The molecule is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has a role as a mouse metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
IUPAC name: 6-(cyclopropylamino)-1H-1,3,5-triazine-2,4-dione
SMILES: Oc1nc(=NC2CC2)nc(O)[nH]1
SELFIES: [O][C][=N][C][=Branch1][#Branch1][=N][C][C][C][Ring1][Ring1][N][=C][Branch1][C][O][NH1][Ring1][O]
InChI: InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)
Topological polar surface area: 82.6
XLogP: -0.5
The molecule is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O]
InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1
Topological polar surface area: 87.0
XLogP: 1.5
The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 458.0
XLogP: -2.9
The molecule is a furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has a role as an antifungal agent and a fungal metabolite. It is a gamma-lactone and a furofuran.
IUPAC name: (3aS,6R,6aR)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
SMILES: C=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CCCCCC
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C]
InChI: InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3/t9-,10+,11+/m1/s1
Topological polar surface area: 52.6
XLogP: 3.1
The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has a role as a bacterial metabolite, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It derives from a gamma-linolenic acid.
IUPAC name: methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-
Topological polar surface area: 26.3
XLogP: 6.2
The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCC/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][=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/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.1
The molecule is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).
IUPAC name: (1S,2R,5R,6R,14R,16R)-5-[(2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
SMILES: CC1CN(C)CCC1CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4
SELFIES: [C][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C][=C][C][=C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C@][Ring1][=Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][Ring1][O][Ring1][Branch1]
InChI: InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3/t22-,23?,24?,27-,28-,29-,30-,31-,32-/m1/s1
Topological polar surface area: 15.7
XLogP: 6.4
The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
IUPAC name: 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one
SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2c1OC(C)(C)C=C2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][O][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3
Topological polar surface area: 145.0
XLogP: 5.2
The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,5-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC(O)=N[C@@H](CSc1cc([O-])ccc1O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Ring2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][S][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1
Topological polar surface area: 232.0
XLogP: -2.0
The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)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: CCCCCCCCCCCCC/C=C/[C@@H](O)[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]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)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=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][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/m0/s1
Topological polar surface area: 461.0
XLogP: 4.5
The molecule is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1
Topological polar surface area: 60.4
XLogP: 38.3
The molecule is a sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It derives from a perfluorooctane-1-sulfonic acid and an ethylamine.
IUPAC name: N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILES: CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3
Topological polar surface area: 54.6
XLogP: 5.6
The molecule is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.
IUPAC name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1
Topological polar surface area: 27.0
XLogP: 5.3
The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylmannose derivative. It derives from a N-acetyl-D-mannosamine and a beta-D-galactose.
IUPAC name: N-[(3S,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7+,8+,9-,10+,11-,12-,13?,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.
IUPAC name: 2-(3-methylbutanoylamino)acetate
SMILES: CC(C)CC([O-])=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 69.2
XLogP: 1.0
The molecule is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.
IUPAC name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSSC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Ring1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1
Topological polar surface area: 273.0
XLogP: -7.7