introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (3E,5Z)-tetradecadienoic acid. It is a conjugate acid of a (3E,5Z)-tetradecadienoyl-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] (3E,5Z)-tetradeca-3,5-dienethioate
SMILES: CCCCCCCC/C=C\C=C\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][=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/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.3
The molecule is a monoterpene that is bicyclo[4.1.0]hept-2-ene substituted by methyl groups at positions 4, 7 and 7 respectively (the 1R,4S,6S-stereoisomer). It has a role as a metabolite. It derives from a hydride of a carane.
IUPAC name: (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
SMILES: C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C
SELFIES: [C][C@@H1][C][=C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1
Topological polar surface area: 0.0
XLogP: 3.3
The molecule is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor and an EC 3.4.21.64 (peptidase K) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
IUPAC name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILES: COC(=O)CCC(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(=O)CCl
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][Cl]
InChI: InChI=1S/C20H31ClN4O7/c1-11(15(26)10-21)23-19(30)14-6-5-9-25(14)20(31)13(3)24-18(29)12(2)22-16(27)7-8-17(28)32-4/h11-14H,5-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 151.0
XLogP: -0.8
The molecule is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.
IUPAC name: 1,1,1,2,2,3,3,3-octafluoropropane
SMILES: FC(F)(F)C(F)(F)C(F)(F)F
SELFIES: [F][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/C3F8/c4-1(5,2(6,7)8)3(9,10)11
Topological polar surface area: 0.0
XLogP: 3.1
The molecule is a ribose monophosphate and a N-glycosyl compound. It derives from an anthranilic acid. It is a conjugate acid of a N-(5-phosphonato-beta-D-ribosyl)anthranilate.
IUPAC name: 2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid
SMILES: O=C(O)c1ccccc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
Topological polar surface area: 166.0
XLogP: -1.2
The molecule is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol.
IUPAC name: 2,3-dihydroxypropyl 2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC
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][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H164O6/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-81(84(89)90-76-80(86)75-85)83(88)73-67-61-55-49-43-37-36-40-46-52-58-64-70-79-74-78(79)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-82(87)77(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h77-81,83,85-86,88H,4-76H2,1-3H3
Topological polar surface area: 104.0
XLogP: 36.7
The molecule is a fatty acid-taurine conjugate derived from stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a N-stearoyltaurine(1-).
IUPAC name: 2-(octadecanoylamino)ethanesulfonic acid
SMILES: CCCCCCCCCCCCCCCCCC(O)=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)
Topological polar surface area: 91.8
XLogP: 6.8
The molecule is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)58(91)64(50(39-80)101-69)104-70-61(94)59(92)63(51(40-81)102-70)103-68-54(75-43(4)83)65(56(89)48(37-78)99-68)105-71-62(95)67(57(90)49(38-79)100-71)107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70-,71-,73-/m0/s1
Topological polar surface area: 541.0
XLogP: 4.0
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-asparagine. It derives from a L-glutamine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILES: N=C(O)CC[C@H](N)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N4O5/c10-4(1-2-6(11)14)8(16)13-5(9(17)18)3-7(12)15/h4-5H,1-3,10H2,(H2,11,14)(H2,12,15)(H,13,16)(H,17,18)/t4-,5-/m0/s1
Topological polar surface area: 179.0
XLogP: -5.9
The molecule is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid.
IUPAC name: 8-[(2R,3S)-3-octyloxiran-2-yl]octanoic acid
SMILES: CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
Topological polar surface area: 49.8
XLogP: 6.1
The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxydihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-dihomomethioninate.
IUPAC name: (2S)-2-(dihydroxyamino)-6-methylsulfanylhexanoic acid
SMILES: CSCCCC[C@@H](C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
Topological polar surface area: 106.0
XLogP: -1.6
The molecule is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
IUPAC name: (Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid
SMILES: N/C(C(=O)O)=C(/C=C\C=O)C(=O)O
SELFIES: [N][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch1][/C][=C][\C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
Topological polar surface area: 118.0
XLogP: -0.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is a conjugate base of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate.
IUPAC name: [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
SMILES: C/C(=C\CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CO
SELFIES: [C][/C][=Branch2][Ring2][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-1][O-1][C][O]
InChI: InChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+
Topological polar surface area: 142.0
XLogP: 1.1
The molecule is a dTDP-4-amino-4,6-dideoxy-D-galactose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose.
IUPAC name: [(2R,3R,4S,5R,6R)-5-azaniumyl-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@H](N)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1
Topological polar surface area: 264.0
XLogP: -5.4
The molecule is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. It is an omega-oxo fatty acid, an aldehydic acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-oxohexacosanoate.
IUPAC name: 26-oxohexacosanoic acid
SMILES: O=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=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][O]
InChI: InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)
Topological polar surface area: 54.4
XLogP: 10.0
The molecule is a steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a deoxycholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 441.0
XLogP: -0.8
The molecule is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.
IUPAC name: (3S)-3-amino-3-phenylpropanoic acid
SMILES: N[C@@H](CC(=O)O)c1ccccc1
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.4
The molecule is a polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group.
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen 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\COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1
Topological polar surface area: 146.0
XLogP: 15.1
The molecule is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-alpha-L-rhamnoside(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
Topological polar surface area: 245.0
XLogP: -0.4
The molecule is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.
IUPAC name: guanidine
SMILES: N=C(N)N
SELFIES: [N][=C][Branch1][C][N][N]
InChI: InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
Topological polar surface area: 75.9
XLogP: -1.3
The molecule is a 1,2-diacyl-sn-glycerol where octanoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and an octanoate ester. It derives from an oleic acid.
IUPAC name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C29H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h13-14,27,30H,3-12,15-26H2,1-2H3/b14-13-/t27-/m0/s1
Topological polar surface area: 72.8
XLogP: 9.9
The molecule is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. It derives from an undecanoic acid and a tridecanoic acid.
IUPAC name: [(2R)-2-tridecanoyloxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-17-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33(3,4)5)28-38-31(34)24-22-20-18-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1
Topological polar surface area: 111.0
XLogP: 9.1
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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][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/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.4
The molecule is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3. It is a tautomer of a 5-hydroxy-L-kynurenine.
IUPAC name: (2S)-4-(2-amino-5-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate
SMILES: Nc1ccc(O)cc1C(=O)C[C@H](N)C(=O)O
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1
Topological polar surface area: 131.0
XLogP: -1.9