introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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-undecaenoxy]phosphoryl] 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[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[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][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1
Topological polar surface area: 453.0
XLogP: 9.1
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EET(1-). It derives from an arachidonate. It is a conjugate base of an 11,12-EET.
IUPAC name: (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tripeptide, a C-nitro compound, a member of furans and a member of indoles.
IUPAC name: N-[6-[[5-amino-6-[[5-amino-6-[[1-amino-6-[4-(1H-indol-3-yl)butanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILES: N=C(O)C(CCCCN=C(O)CCCc1c[nH]c2ccccc12)N=C(O)C(N)CCCCN=C(O)C(N)CCCCN=C(O)CCCCCNC(=O)c1ccc([N+](=O)[O-])o1
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C41H62N10O9/c42-30(15-5-9-23-45-35(52)19-2-1-8-25-48-41(57)34-21-22-37(60-34)51(58)59)39(55)47-26-10-6-16-31(43)40(56)50-33(38(44)54)18-7-11-24-46-36(53)20-12-13-28-27-49-32-17-4-3-14-29(28)32/h3-4,14,17,21-22,27,30-31,33,49H,1-2,5-13,15-16,18-20,23-26,42-43H2,(H2,44,54)(H,45,52)(H,46,53)(H,47,55)(H,48,57)(H,50,56)
Topological polar surface area: 315.0
XLogP: 1.8
The molecule is a dipeptide composed of L-asparagine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILES: N=C(O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)/t5-,6-/m0/s1
Topological polar surface area: 127.0
XLogP: -4.2
The molecule is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal.
IUPAC name: (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
SMILES: COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1CCO[C@@H]1O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1
Topological polar surface area: 74.2
XLogP: 3.1
The molecule is a lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:3/0:0. It derives from an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)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][C@@H1][Branch1][C][O][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/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3/b10-9-,13-12-,16-15-/t27-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.4
The molecule is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is an oligopeptide and a peptide hormone. It derives from a bradykinin. It is a conjugate base of a [Hyp(3)]-bradykinin(2+).
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Branch2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
Topological polar surface area: 439.0
XLogP: -5.8
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is a conjugate base of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrosooxan-2-yl] phosphate
SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)C[C@]1(C)N=O
SELFIES: [C][O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N][=O]
InChI: InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 235.0
XLogP: -3.3
The molecule is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has a role as a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.
IUPAC name: (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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][O]
InChI: InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 6.7
The molecule is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin.
IUPAC name: 1-methylimidazolidine-2,4-dione
SMILES: CN1CC(O)=NC1=O
SELFIES: [C][N][C][C][Branch1][C][O][=N][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Topological polar surface area: 49.4
XLogP: -0.9
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, an icosanoid anion and a polyunsaturated fatty acid anion. It derives from an 11,12-EET(1-). It is a conjugate base of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid.
IUPAC name: (5Z,8Z)-10-[3-[(Z)-8-hydroxyoct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILES: O=C([O-])CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-17-13-9-5-4-7-11-15-19-18(24-19)14-10-6-2-1-3-8-12-16-20(22)23/h1,3,6-7,10-11,18-19,21H,2,4-5,8-9,12-17H2,(H,22,23)/p-1/b3-1-,10-6-,11-7-
Topological polar surface area: 72.9
XLogP: 4.5
The molecule is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope.
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1
Topological polar surface area: 285.0
XLogP: -6.3
The molecule is the D-enantiomer of histidinate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinate(1-). It is an enantiomer of a L-histidinate(2-).
IUPAC name: (2R)-2-amino-3-imidazol-1-id-4-ylpropanoate
SMILES: N[C@H](Cc1cnc[n-]1)C(=O)[O-]
SELFIES: [N][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N-1][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1
Topological polar surface area: 80.0
XLogP: -2.0
The molecule is a thiamine. It has a role as a water-soluble vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a thiamine(2+).
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][=Branch1][C][=N][NH1][Ring1][P]
InChI: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
Topological polar surface area: 104.0
XLogP: 1.0
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.
IUPAC name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILES: CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
SELFIES: [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][S][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][Cl]
InChI: InChI=1S/C16H18ClF3N4OS/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3
Topological polar surface area: 76.3
XLogP: 3.6
The molecule is a glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. It derives from a N-acetyl-D-galactosaminitol and a N-acetyl-alpha-D-galactosamine.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12-,13-,14+,15+,16+/m0/s1
Topological polar surface area: 218.0
XLogP: -5.2
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/p-1/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1
Topological polar surface area: 308.0
XLogP: 11.1
The molecule is an organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate.
IUPAC name: [(E,3S)-3-methyldec-4-enyl] sulfate
SMILES: CCCCC/C=C/[C@@H](C)CCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h7-8,11H,3-6,9-10H2,1-2H3,(H,12,13,14)/p-1/b8-7+/t11-/m1/s1
Topological polar surface area: 74.8
XLogP: 3.2
The molecule is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
IUPAC name: (E,2R,3R,9S,10S)-2-ethyl-3-hydroxy-9-methoxy-5,10-dimethyldodec-6-enoate
SMILES: CC[C@H](C)[C@H](C/C=C/C(C)C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][/C][=C][/C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C17H32O4/c1-6-13(4)16(21-5)10-8-9-12(3)11-15(18)14(7-2)17(19)20/h8-9,12-16,18H,6-7,10-11H2,1-5H3,(H,19,20)/p-1/b9-8+/t12?,13-,14+,15+,16-/m0/s1
Topological polar surface area: 69.6
XLogP: 4.2
The molecule is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/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 hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mutalomycin.
IUPAC name: (2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoate
SMILES: CO[C@H]1[C@@H](C)[C@@H]([C@H](C)[C@H]2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@@H]5O[C@@H]([C@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@@H]5C)O4)O3)C[C@H](O)[C@H]2C)O[C@@](O)([C@H](C)C(=O)[O-])[C@@H]1C
SELFIES: [C][O][C@H1][C@@H1][Branch1][C][C][C@@H1][Branch2][=Branch1][=N][C@H1][Branch1][C][C][C@H1][O][C@@][Branch2][Branch1][=Branch2][C][C][C@@][Branch1][C][C][Branch2][Ring2][N][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][=C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][C@H1][O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][Ring1][#C][C][O][Ring2][Ring1][=Branch1][O][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][C][O][C@@][Branch1][C][O][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Branch1][C][C]
InChI: InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/p-1/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35+,37-,38-,39-,40+,41+/m0/s1
Topological polar surface area: 165.0
XLogP: 6.5
The molecule is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][Ring2][Ring1][=N][C]
InChI: InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1
Topological polar surface area: 86.5
XLogP: 3.9
The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine.
IUPAC name: 1,2,3,4-tetrahydroacridin-9-amine
SMILES: N=c1c2c([nH]c3ccccc13)CCCC2
SELFIES: [N][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N]
InChI: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
Topological polar surface area: 38.9
XLogP: 2.7