introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][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][Ring2][Ring1][#C][O][C@H1][Ring2][Ring2][Ring2][C][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#C][O][C@H1][Ring2][Branch1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)44(67)41(64)33(5)73-57)50(83-58-48(71)51(43(66)35(7)74-58)81-56(72)32(4)12-3)37(9)77-61(55)82-49-36(8)76-60-53(47(49)70)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-59-52(84-60)45(68)42(65)34(6)75-59/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44+,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1
Topological polar surface area: 333.0
XLogP: 7.2
The molecule is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine.
IUPAC name: (2S)-2-(heptanoylamino)-4-hydroxybutanoic acid
SMILES: CCCCCCC(O)=N[C@@H](CCO)C(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21NO4/c1-2-3-4-5-6-10(14)12-9(7-8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16)/t9-/m0/s1
Topological polar surface area: 86.6
XLogP: 1.3
The molecule is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.
IUPAC name: 3,7-dimethylpurine-2,6-dione
SMILES: Cn1cnc2c1c(O)nc(=O)n2C
SELFIES: [C][N][C][=N][C][=C][Ring1][Branch1][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C]
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Topological polar surface area: 67.2
XLogP: -0.8
The molecule is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.
IUPAC name: (2R)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-2-azaniumylhexanoate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=NCCCC[C@@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O-1][=N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
Topological polar surface area: 490.0
XLogP: -8.8
The molecule is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone.
IUPAC name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,15Z,18Z,21Z,24Z)-3-hydroxytriaconta-15,18,21,24-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC[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][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-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/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 421.0
XLogP: 4.6
The molecule is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE.
IUPAC name: (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
SMILES: CC/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+
Topological polar surface area: 57.5
XLogP: 4.8
The molecule is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2R)-2-amino-3-sulfanylpropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C13H19N6O8PS/c14-5(2-29)13(21)27-9-6(1-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20,29H,1-2,14H2,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1
Topological polar surface area: 219.0
XLogP: -5.8
The molecule is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-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-hydroxy-6-oxocyclohexane-1-carbothioate
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)C1C(=O)CCCC1O
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][Ring1][#Branch1][O]
InChI: InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.3
The molecule is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite.
IUPAC name: naphthalene-2-carbaldehyde
SMILES: O=Cc1ccc2ccccc2c1
SELFIES: [O][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
Topological polar surface area: 17.1
XLogP: 3.0
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate
SMILES: COc1cc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][#Branch2][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][Branch2][Ring1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][C][C@][Ring2][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring2][C][C][C][C@][Ring2][Ring2][=Branch1][Branch1][C][C][C@@][Ring2][Ring2][#Branch2][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@@H1][Ring2][Branch1][#C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch2][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][#Branch1][Ring2][O][C]
InChI: InChI=1S/C61H92O27/c1-26(2)10-13-35(64)27(3)61(75)42(86-58-53(82-28(4)63)50(37(66)24-80-58)88-57-52(43(67)36(65)23-79-57)87-54(74)29-18-38(76-7)51(78-9)39(19-29)77-8)21-34-32-12-11-30-20-31(14-16-59(30,5)33(32)15-17-60(34,61)6)83-56-49(73)47(71)45(69)41(85-56)25-81-55-48(72)46(70)44(68)40(22-62)84-55/h11,18-19,26-27,31-34,36-37,40-50,52-53,55-58,62,65-73,75H,10,12-17,20-25H2,1-9H3/t27-,31-,32+,33-,34-,36+,37-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,52+,53+,55+,56+,57-,58-,59-,60-,61+/m0/s1
Topological polar surface area: 394.0
XLogP: 0.5
The molecule is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.
IUPAC name: (2R)-2-azaniumyl-3-sulfonatopropanoate
SMILES: N[C@@H](CS(=O)(=O)O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1
Topological polar surface area: 133.0
XLogP: -3.9
The molecule is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.
IUPAC name: 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILES: CC(C)(C)c1ccc(C(C#N)C(=O)c2ccccc2C(F)(F)F)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3
Topological polar surface area: 40.9
XLogP: 5.7
The molecule is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [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][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m1/s1
Topological polar surface area: 72.8
XLogP: 15.1
The molecule is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O[C@H]3OC[C@H](N)[C@H](O)[C@H]3O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][#Branch1][Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Branch1][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1
Topological polar surface area: 458.0
XLogP: 10.3
The molecule is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.
IUPAC name: 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILES: COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=Ring1][#C]
InChI: InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3
Topological polar surface area: 89.1
XLogP: 4.7
The molecule is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
IUPAC name: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
Topological polar surface area: 44.1
XLogP: 3.7
The molecule is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.
IUPAC name: dimethoxymethane
SMILES: COCOC
SELFIES: [C][O][C][O][C]
InChI: InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3
Topological polar surface area: 18.5
XLogP: 0.2
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.
IUPAC name: 2-[(1R,3S)-8-[(1R,3S)-3-(carboxylatomethyl)-6,9,10-trihydroxy-1-methyl-5-oxido-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILES: C[C@H]1O[C@H](CC(=O)[O-])Cc2c1c(O)c1c(O)c(-c3cc(=O)c4c(=O)c5c(c(=O)c=4c3=O)[C@@H](C)O[C@H](CC(=O)[O-])C5)cc([O-])c1c2O
SELFIES: [C][C@H1][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][Ring1][#Branch2][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][N][C][=C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][=O][C@@H1][Branch1][C][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][S][C][=C][Branch1][C][O-1][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-3/t9-,10-,11+,12+/m1/s1
Topological polar surface area: 251.0
XLogP: 3.8
The molecule is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.
IUPAC name: 16-oxohexadecanoate
SMILES: O=CCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1
Topological polar surface area: 57.2
XLogP: 5.9
The molecule is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.
IUPAC name: 4-oxobutylazanium
SMILES: [NH3+]CCCC=O
SELFIES: [NH3+1][C][C][C][C][=O]
InChI: InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1
Topological polar surface area: 44.7
XLogP: -0.9