introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a member of chromanes and a dicarboxylic acid. It derives from a gamma-CEHC. It is a conjugate acid of a gamma-CEHC beta-glucuronide anion.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[2-(2-carboxyethyl)-2,7,8-trimethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: Cc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)OC(C)(CCC(=O)O)CC2
SELFIES: [C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][Ring1][C][O][C][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=C]
InChI: InChI=1S/C21H28O10/c1-9-10(2)17-11(4-6-21(3,31-17)7-5-13(22)23)8-12(9)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8,14-16,18,20,24-26H,4-7H2,1-3H3,(H,22,23)(H,27,28)/t14-,15-,16+,18-,20+,21?/m0/s1
Topological polar surface area: 163.0
XLogP: 1.2
The molecule is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of an ent-7alpha-hydroxykaur-16-en-19-oate.
IUPAC name: (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1
Topological polar surface area: 57.5
XLogP: 3.9
The molecule is a neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has a role as a plant metabolite and a platelet-activating factor receptor antagonist. It is an enone, a cyclic ketone, a bridged compound, a dimethoxybenzene, a carbobicyclic compound, a secondary alcohol and a neolignan.
IUPAC name: (1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
SMILES: C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@H]2O
SELFIES: [C][=C][C][C][=C][C@][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@H1][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C21H26O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18,20,23H,1,7H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1
Topological polar surface area: 65.0
XLogP: 2.5
The molecule is a limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an acetate ester and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-13,17-diacetyloxy-6-(furan-3-yl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-12-(2-methylpropanoyloxy)-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(=O)C(C)C)[C@@]13OC(C)=O)[C@@H](O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch2][Branch1][=N][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][=C][=C][Ring1][#Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][=Branch2][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C40H50O14/c1-11-20(4)33(46)52-35-37(8)18-39(53-21(5)41)38(9,25(37)16-26(43)48-10)24-12-14-36(7)28(29(44)34(47)50-30(36)23-13-15-49-17-23)27(24)31(51-32(45)19(2)3)40(35,39)54-22(6)42/h11,13,15,17,19,24-25,29-31,35,44H,12,14,16,18H2,1-10H3/b20-11+/t24-,25-,29+,30-,31-,35-,36+,37-,38+,39+,40+/m0/s1
Topological polar surface area: 191.0
XLogP: 3.6
The molecule is a tertiary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
IUPAC name: 2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol
SMILES: CC1=CCC(C2=CCCC(C(C)(C)O)C2)C1(C)C
SELFIES: [C][C][=C][C][C][Branch2][Ring1][Ring1][C][=C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch2][C][Ring1][#C][Branch1][C][C][C]
InChI: InChI=1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3
Topological polar surface area: 20.2
XLogP: 3.5
The molecule is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (2R,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])c1ccc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][S]
InChI: InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11-/m1/s1
Topological polar surface area: 125.0
XLogP: -0.3
The molecule is a hydrate that is the tetrahydrate form of iron dichloride. It is a hydrate, an iron coordination entity and an inorganic chloride. It contains an iron dichloride.
IUPAC name: dichloroiron;tetrahydrate
SMILES: O.O.O.O.[Cl-].[Cl-].[Fe+2]
SELFIES: [O].[O].[O].[O].[Cl-1].[Cl-1].[Fe+2]
InChI: InChI=1S/2ClH.Fe.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2
Topological polar surface area: 4.0
The molecule is a cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a tertiary alcohol.
IUPAC name: (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILES: O=C1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene.
IUPAC name: nitrosobenzene
SMILES: O=Nc1ccccc1
SELFIES: [O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 29.4
XLogP: 2.0
The molecule is a sulfur hydride. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydrogen sulfide. It is a conjugate acid of a sulfide(2-).
IUPAC name: sulfanide
SMILES: [SH-]
SELFIES: [SH1-1]
InChI: InChI=1S/H2S/h1H2/p-1
Topological polar surface area: 1.0
XLogP: 0.5
The molecule is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is a conjugate base of a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole.
IUPAC name: 1-[(2S)-4,6-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]imidazole
SMILES: Clc1cc(Cl)c2c(c1)CCc1ccccc1[C@@H]2n1ccnc1
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/t18-/m0/s1
Topological polar surface area: 17.8
XLogP: 4.9
The molecule is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate.
IUPAC name: 6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione
SMILES: C=CC(C)(CCC=C(C)C)c1c(O)cc2c(c1O)C(=O)C(C)=C(OC)C2=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Ring1][N][=O]
InChI: InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3
Topological polar surface area: 83.8
XLogP: 5.8
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is 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 and a monocarboxylic acid. It derives from an ascr#28 and a (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of a bhas#28(1-).
IUPAC name: (3R,15R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexadecanoic acid
SMILES: C[C@H](CCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][C][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][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C22H42O7/c1-16(28-22-20(25)15-19(24)17(2)29-22)12-10-8-6-4-3-5-7-9-11-13-18(23)14-21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)/t16-,17+,18-,19-,20-,22-/m1/s1
Topological polar surface area: 116.0
XLogP: 4.0
The molecule is an organic sodium salt that is the disodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a lissamine fast red(2-).
IUPAC name: disodium;5-[(4-acetamido-2-sulfonatophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
SMILES: CC([O-])=Nc1ccc(N=Nc2c(N)ccc3cc(S(=O)(=O)O)cc([O-])c23)c(S(=O)(=O)O)c1.[Na+].[Na+]
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][Branch2][Ring1][P][N][=N][C][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][S][Ring1][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][N].[Na+1].[Na+1]
InChI: InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
Topological polar surface area: 231.0
The molecule is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxy-scyllo-inosamine.
IUPAC name: [(1S,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]azanium
SMILES: [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1
Topological polar surface area: 109.0
XLogP: -3.0
The molecule is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[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-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=Branch1][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1
Topological polar surface area: 325.0
XLogP: 12.9
The molecule is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has a role as a plant metabolite and a histological dye. It is an organic heterotetracyclic compound, a polyphenol, a tertiary alcohol and an oxacycle.
IUPAC name: 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
SMILES: Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
Topological polar surface area: 110.0
XLogP: 1.2
The molecule is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine. It is a monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a L-thyroxine.
IUPAC name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1
Topological polar surface area: 95.6
XLogP: 3.0
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a methacrylic acid and a coenzyme A. It is a conjugate acid of a methacrylyl-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] 2-methylprop-2-enethioate
SMILES: C=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][Branch1][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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.6
The molecule is a monocarboxylic acid anion that is the conjugate base of butyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a butyrylglycine.
IUPAC name: 2-(butanoylamino)acetate
SMILES: CCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 69.2
XLogP: 0.6
The molecule is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.
IUPAC name: 5-[(2S)-1-methylpyrrolidin-2-yl]-1H-pyridin-2-one
SMILES: CN1CCC[C@H]1c1ccc(O)nc1
SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1
Topological polar surface area: 32.299
XLogP: 0.1
The molecule is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.
IUPAC name: [(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1
Topological polar surface area: 26.3
XLogP: 6.5
The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.
IUPAC name: 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES: O=C1N=C(O)CCC1N1C(=O)c2ccccc2C1=O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
Topological polar surface area: 83.6
XLogP: 0.3
The molecule is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+).
IUPAC name: (2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][C@H1][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
Topological polar surface area: 132.0
XLogP: -3.1
The molecule is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane.
IUPAC name: (1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1
Topological polar surface area: 91.7
XLogP: 1.2
The molecule is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine.
IUPAC name: methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@]([C@@H](C)O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][C][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13-,19+,20+,21+/m1/s1
Topological polar surface area: 61.8
XLogP: 2.3
The molecule is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](CCCCN=C(O)[C@@H](N)CCS)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1
Topological polar surface area: 149.0
XLogP: -2.5