introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.
IUPAC name: (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
SMILES: CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)/C=C(\C)CCC(=O)O)C[C@H](O)CCC1
SELFIES: [C][O][C@@H1][C][/C][=C][\C][=C][\C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][Branch1][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][C][C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,48+,49-/m0/s1
Topological polar surface area: 194.0
XLogP: 8.3
The molecule is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
IUPAC name: methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILES: COC(=O)/C=C/c1ccc(OC(C)=O)cc1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+
Topological polar surface area: 52.6
XLogP: 2.0
The molecule is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.
IUPAC name: 2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][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/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(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]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
SELFIES: [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][Branch1][C][O][=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][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][C][C]
InChI: InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 326.0
XLogP: 11.5
The molecule is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene.
IUPAC name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][C@H1][Branch1][C][N][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10+,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 200.0
XLogP: 1.5
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
IUPAC name: (4R,7R,10R,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: CC[C@H]1N=C(O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
SELFIES: [C][C][C@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][=N][=O]
InChI: InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29+,31+,32+/m0/s1
Topological polar surface area: 141.0
XLogP: 6.2
The molecule is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Topological polar surface area: 313.0
XLogP: -5.9
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5鈩?, hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid.
IUPAC name: 2-bromo-2-chloroacetic acid
SMILES: O=C(O)C(Cl)Br
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][Cl][Br]
InChI: InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
Topological polar surface area: 37.3
XLogP: 1.3
The molecule is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-).
IUPAC name: 7-[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]ethylsulfanyl]-5,7-dioxoheptanoic acid
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 443.0
XLogP: -6.0
The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is an extended flavonoid, a monomethoxyflavanone, a dihydroxyflavanone, a pyranochromane and a member of 4'-methoxyflavanones.
IUPAC name: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][N][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][N][O][Ring1][P][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-21(15-7-9-20(30-5)18(27)12-15)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1
Topological polar surface area: 85.2
XLogP: 5.6
The molecule is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)(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][Branch1][=C][O][C][C@H1][O][C@@][Branch2][Ring1][=Branch1][C][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][#C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -7.4
The molecule is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N,N-dihydroxytrihomomethioninate.
IUPAC name: 2-(dihydroxyamino)-7-methylsulfanylheptanoic acid
SMILES: CSCCCCCC(C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)
Topological polar surface area: 106.0
XLogP: -1.3
The molecule is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary alcohol and an oxopurine.
IUPAC name: 7-(2-hydroxy-3-naphthalen-1-yloxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILES: Cn1c(=O)nc(O)c2c1nc(N1CCOCC1)n2CC(O)COc1cccc2ccccc12
SELFIES: [C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][Ring1][Branch2][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C23H25N5O5/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-9-11-32-12-10-27)13-16(29)14-33-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,16,29H,9-14H2,1H3,(H,25,30,31)
Topological polar surface area: 109.0
XLogP: 1.7
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-(icosanoylamino)ethyl hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/t24-/m1/s1
Topological polar surface area: 125.0
XLogP: 6.5
The molecule is an iron coordination entity being a complex of desferriexochelin 772SM with iron(3+). It is an iron coordination entity and a methyl ester. It derives from a desferriexochelin 772MS.
IUPAC name: iron(3+);2-[4-[[6-[(7-methoxy-7-oxoheptanoyl)-oxidoamino]-1-[4-[(1-oxido-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl]oxy-1-oxohexan-2-yl]carbamoyl]-4,5-dihydro-1,3-oxazol-2-yl]phenolate
SMILES: COC(=O)CCCCCC(=O)N([O-])CCCCC(N=C(O)C1COC(c2ccccc2[O-])=N1)C(=O)OC(C)CC(O)=NC1CCCCN([O-])C1=O.[Fe+3]
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1][=N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O-1][C][Ring1][Branch2][=O].[Fe+3]
InChI: InChI=1S/C34H47N5O12.Fe/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40;/h6-7,12,15,22,24-26,40H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44);/q-2;+3/p-1
Topological polar surface area: 242.0
The molecule is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18. It has a role as a plant metabolite. It is an epoxy fatty acid, an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxyoctadecanoate.
IUPAC name: 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid
SMILES: O=C(O)CCCCCCCC1OC1CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)
Topological polar surface area: 70.1
XLogP: 4.5
The molecule is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
IUPAC name: tetraethylarsanium
SMILES: CC[As+](CC)(CC)CC
SELFIES: [C][C][As+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
Topological polar surface area: 0.0
The molecule is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. It is a member of 1-benzothiophenes and a 2-oxo monocarboxylic acid anion. It derives from a but-3-enoate. It is a conjugate base of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
IUPAC name: 2-[(E)-3-carboxy-3-oxoprop-1-enyl]-1-benzothiophen-3-olate
SMILES: O=C(O)C(=O)/C=C/c1sc2ccccc2c1[O-]
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O-1]
InChI: InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5+
Topological polar surface area: 106.0
XLogP: 3.1
The molecule is an ultra-long-chain primary fatty alcohol that is triacontan-1-ol substituted by a methyl group at position 28. It derives from a triacontan-1-ol.
IUPAC name: 28-methyltriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][Branch1][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][O]
InChI: InChI=1S/C31H64O/c1-3-31(2)29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h31-32H,3-30H2,1-2H3
Topological polar surface area: 20.2
XLogP: 15.1
The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam.
IUPAC name: 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILES: O=C1CCc2cccc3c2N1CC3
SELFIES: [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][Ring1][Branch1]
InChI: InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
Topological polar surface area: 20.3
XLogP: 1.6
The molecule is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoylphosphatidic acid.
IUPAC name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=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][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-
Topological polar surface area: 125.0
XLogP: 13.0
The molecule is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is an oxa fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colneleic acid.
IUPAC name: (E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoate
SMILES: CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\O][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+
Topological polar surface area: 49.4
XLogP: 6.5
The molecule is an extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position 3 and a gem-dimethylpyran ring fused across positions 7 and 8. 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. It is an extended flavonoid, a dihydroxyflavanone and an organic heterotricyclic compound.
IUPAC name: (2S)-5-hydroxy-2-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES: CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc4c(c3O2)C=CC(C)(C)O4)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][#Branch1][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C25H26O5/c1-14(2)8-9-15-6-5-7-16(23(15)28)20-12-18(26)22-19(27)13-21-17(24(22)29-20)10-11-25(3,4)30-21/h5-8,10-11,13,20,27-28H,9,12H2,1-4H3/t20-/m0/s1
Topological polar surface area: 76.0
XLogP: 5.6
The molecule is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a conjugate acid of a pulcherriminate(2-).
IUPAC name: 1,5-dihydroxy-3,6-bis(2-methylpropyl)-4-oxidopyrazin-4-ium-2-one
SMILES: CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(=O)n1O
SELFIES: [C][C][Branch1][C][C][C][C][=C][Branch1][C][O][N+1][Branch1][C][O-1][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=N][O]
InChI: InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15,17H,5-6H2,1-4H3
Topological polar surface area: 89.5
XLogP: 0.5