introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has a role as a radioopaque medium. It contains a 2-iodohippurate.
IUPAC name: sodium;2-[(2-iodobenzoyl)amino]acetate
SMILES: O=C([O-])CN=C(O)c1ccccc1I.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I].[Na+1]
InChI: InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1
Topological polar surface area: 69.2
The molecule is a trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose residue via a beta-(2->6)-linkage. It derives from a sucrose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.5
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][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/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 400.0
XLogP: 7.4
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a metabolite and a plant metabolite. It is an acetate ester, a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.
IUPAC name: [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](C)[C@H]2OC(C)=O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring2][Ring2][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C32H34O10/c1-16-17(2)27(42-32(34)19-11-9-8-10-12-19)21-14-23-29(40-15-39-23)31(38-7)25(21)24-20(26(16)41-18(3)33)13-22(35-4)28(36-5)30(24)37-6/h8-14,16-17,26-27H,15H2,1-7H3/t16-,17+,26+,27+/m0/s1
Topological polar surface area: 108.0
XLogP: 5.7
The molecule is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-).
IUPAC name: (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate
SMILES: O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1
Topological polar surface area: 161.0
XLogP: -1.8
The molecule is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.
IUPAC name: 1,1-dichloroethene
SMILES: C=C(Cl)Cl
SELFIES: [C][=C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2H2Cl2/c1-2(3)4/h1H2
Topological polar surface area: 0.0
XLogP: 2.3
The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. It derives from a palmitoleic acid. It is a conjugate acid of a 1-palmitoleoyl-sn-glycerol 3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
SELFIES: [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][O]
InChI: InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-/t18-/m1/s1
Topological polar surface area: 113.0
XLogP: 4.1
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#18, an icas#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid.
IUPAC name: (3R,10R)-3-hydroxy-10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundecanoic acid
SMILES: C[C@H](CCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][P][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31)/t16-,17+,18-,22-,23-,26-/m1/s1
Topological polar surface area: 138.0
XLogP: 3.6
The molecule is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion.
IUPAC name: (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,12a-dihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,11-diolate
SMILES: CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Ring1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1
Topological polar surface area: 172.0
XLogP: 0.1
The molecule is a member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is a member of sennosides and an oxo dicarboxylic acid.
IUPAC name: (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
SMILES: O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch2][Branch1][O][C@H1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][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][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#C][C][=C][C][=C][C][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][Ring2][Ring1][C][C][Ring2][Branch1][=Branch1][=O]
InChI: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
Topological polar surface area: 348.0
XLogP: 1.2
The molecule is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has a role as a human metabolite. It is a conjugate acid of a sarcosine.
IUPAC name: carboxymethyl(methyl)azanium
SMILES: C[NH2+]CC(=O)O
SELFIES: [C][NH2+1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1
Topological polar surface area: 53.9
XLogP: -2.8
The molecule is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate.
IUPAC name: 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
SMILES: O=C(O)C[C@@]1(Cl)C=CC(=O)O1
SELFIES: [O][=C][Branch1][C][O][C][C@@][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1
Topological polar surface area: 63.6
XLogP: 0.3
The molecule is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-).
IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
Topological polar surface area: 137.0
XLogP: 1.5
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(13Z,16Z,19Z,22Z)-3-oxooctacosa-13,16,19,22-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=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/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 417.0
XLogP: 3.6
The molecule is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
SELFIES: [C][C][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
Topological polar surface area: 77.8
XLogP: 6.6
The molecule is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).
IUPAC name: (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide;hydrochloride
SMILES: CCCCCCCCCCCCC[C@@H]1CC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@H](C)C(O)=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(O)=N[C@@H]([C@H](O)CC(=N)O)C(O)=NCC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H](CCCN)C(=O)O1.Cl
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][O][C@H1][Branch1][C][O][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][Ring2][#Branch1][#C].[Cl]
InChI: InChI=1S/C71H116N14O23.ClH/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45;/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104);1H/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+;/m1./s1
Topological polar surface area: 589.0
The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
IUPAC name: 9,10-dihydroxy-8-methoxy-1-oxo-6-propan-2-yloxy-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
SMILES: C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1C(OC(C)C)O2
SELFIES: [C][/C][=C][/C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][=O][=C][Ring1][N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H20O8/c1-5-6-10-7-12-14(19(24)27-10)15-13(20(28-12)26-9(2)3)11(8-21)18(25-4)17(23)16(15)22/h5-9,20,22-23H,1-4H3/b6-5+
Topological polar surface area: 112.0
XLogP: 2.2
The molecule is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)].
IUPAC name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [C][C][=C][N][Branch2][Branch1][O][C@H1][C][C@H1][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=N][N][=C][Ring1][Branch2][O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][S][C][=Branch1][C][=O][N][=C][Ring2][Ring2][#Branch1][O].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][N][C@H1][C][C@H1][Branch2][Ring2][Branch1][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][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][P][C][=Ring2][Ring2][=Branch1][NH1][Ring2][Ring2][O]
InChI: InChI=1S/C20H26N10O12P2.C20H29N5O14P2/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(31)10(40-12)3-39-44(36,37)42-9-2-13(41-11(9)4-38-43(33,34)35)30-7-26-15-18(30)27-20(22)28-19(15)32;1-9-5-24(19(28)22-17(9)21)15-3-11(26)13(37-15)7-36-41(33,34)39-12-4-16(38-14(12)8-35-40(30,31)32)25-6-10(2)18(27)23-20(25)29/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32);5-6,11-16,26H,3-4,7-8H2,1-2H3,(H,33,34)(H2,21,22,28)(H,23,27,29)(H2,30,31,32)/t8-,9-,10+,11+,12+,13+;11-,12-,13+,14+,15+,16+/m00/s1
Topological polar surface area: 585.0
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-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] (Z,3R)-3-hydroxydocos-13-enethioate
SMILES: CCCCCCCC/C=C\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][\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][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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 409.0
XLogP: 2.7