introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It is a mannosylinositol phosphophytoceramide and a Man-1-2-Ins-1-P-Cer(t20:0). It derives from an Ins-1-P-Cer(t20:0/24:0).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)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: CCCCCCCCCCCCCCCCCCCCCCCC(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][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/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1
Topological polar surface area: 306.0
XLogP: 12.2
The molecule is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has a role as a prodrug and a non-steroidal anti-inflammatory drug. It is a dicarboxylic acid and a member of azobenzenes. It derives from a salicylic acid. It is a conjugate acid of an olsalazine(2-).
IUPAC name: 5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid
SMILES: O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)
Topological polar surface area: 140.0
XLogP: 3.1
The molecule is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.
IUPAC name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenedioic acid
SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][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/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-
Topological polar surface area: 74.6
XLogP: 4.5
The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1
Topological polar surface area: 125.0
XLogP: 0.1
The molecule is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
Topological polar surface area: 118.0
XLogP: -1.9
The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has a role as a metabolite.
IUPAC name: 3-amino-4,7-dihydroxy-8-methylchromen-2-one
SMILES: Cc1c(O)ccc2c(O)c(N)c(=O)oc12
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][C][Branch1][C][O][=C][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][=Branch2]
InChI: InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3
Topological polar surface area: 92.8
XLogP: 0.8
The molecule is a member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has a role as a melatonin receptor antagonist. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
IUPAC name: N-[2-(2-benzyl-1H-indol-3-yl)ethyl]acetamide
SMILES: CC(O)=NCCc1c(Cc2ccccc2)[nH]c2ccccc12
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
Topological polar surface area: 44.9
XLogP: 3.6
The molecule is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.
IUPAC name: (14Z)-nonadeca-1,14-diene
SMILES: C=CCCCCCCCCCCC/C=C\CCCC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C]
InChI: InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-19H2,2H3/b12-10-
Topological polar surface area: 0.0
XLogP: 9.1
The molecule is a tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an anti-arrhythmia drug. It has a role as an anti-arrhythmia drug and a potassium channel blocker. It is a sulfonamide, an aromatic ether and a tertiary amino compound.
IUPAC name: N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
SMILES: CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
SELFIES: [C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
InChI: InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
Topological polar surface area: 122.0
XLogP: 1.8
The molecule is a phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It derives from a butylphosphonic acid.
IUPAC name: 2-[butyl(ethoxy)phosphoryl]oxyethylbenzene
SMILES: CCCCP(=O)(OCC)OCCc1ccccc1
SELFIES: [C][C][C][C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H23O3P/c1-3-5-13-18(15,16-4-2)17-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3
Topological polar surface area: 35.5
XLogP: 3.0
The molecule is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.
IUPAC name: sulfate
SMILES: O=S(=O)([O-])[O-]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
Topological polar surface area: 88.6
XLogP: -1.5
The molecule is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylundecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCC(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][Branch1][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/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.9
The molecule is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. It is an amino monosaccharide and a glucosamine sulfate. It derives from a N-acetyl-D-glucosamine.
IUPAC name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.5
The molecule is a 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. It is a 1,2-diacyl-sn-glycerol and a diarachidonoylglycerol. It derives from an arachidonic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
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][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.4
The molecule is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of a Tyr-Arg.
IUPAC name: (2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1
Topological polar surface area: 183.0
XLogP: -3.6
The molecule is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.
IUPAC name: 4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CCCC(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
Topological polar surface area: 40.1
XLogP: 0.8
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid. It derives from a coenzyme A.
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] cyclohexa-1,4-diene-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)C1=CCC=CC1
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][C][C][=C][C][Ring1][=Branch1]
InChI: InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.0
The molecule is a dTDP-sugar having beta-D-fucofuranose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-D-fucofuranose(2-).
IUPAC name: [(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)O2)c(=O)nc1O
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][=Branch1][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13+,15+/m1/s1
Topological polar surface area: 251.0
XLogP: -4.2
The molecule is a linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages.
IUPAC name: (3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@@H](O[C@@H]5C(O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-12(36)18(42)23(26(47)49-6)54-29-25(20(44)14(38)8(3-33)51-29)56-30-24(19(43)13(37)9(4-34)52-30)55-28-22(46)17(41)15(39)10(53-28)5-48-27-21(45)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -9.5
The molecule is a xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has a role as a radioopaque medium and a fluorescent dye. It is a xanthene dye, a gamma-lactone, a polyphenol, an oxaspiro compound, a member of 2-benzofurans and an organic heteropentacyclic compound. It derives from a fluoran.
IUPAC name: 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
SELFIES: [O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
Topological polar surface area: 76.0
XLogP: 3.4
The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.
IUPAC name: 30-methyldotriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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][C][C][O]
InChI: InChI=1S/C33H68O/c1-3-33(2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34/h33-34H,3-32H2,1-2H3
Topological polar surface area: 20.2
XLogP: 16.2
The molecule is a derivative of propylamine having a methylmercapto group at the 3-position. It is a primary amino compound and an organic sulfide. It derives from a 3-aminopropane-1-thiol and a propylamine. It is a conjugate base of a 3-methylthiopropylaminium.
IUPAC name: 3-methylsulfanylpropan-1-amine
SMILES: CSCCCN
SELFIES: [C][S][C][C][C][N]
InChI: InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
Topological polar surface area: 51.3
XLogP: 0.3
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid; major species at pH 7.3. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.
IUPAC name: (Z)-6-oxohept-3-enedioate
SMILES: O=C([O-])C/C=C\CC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][/C][=C][\C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1-
Topological polar surface area: 97.3
XLogP: 1.0
The molecule is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[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][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][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/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.4
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.
IUPAC name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate
SMILES: COc1c(C)ccc(CCCCC(=O)[O-])c1OC
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=C][O][C]
InChI: InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1
Topological polar surface area: 58.6
XLogP: 3.5
The molecule is a carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-(phosphonooxy)octadecenoate(3-).
IUPAC name: (E)-12-phosphonooxyoctadec-9-enoic acid
SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][S][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9+
Topological polar surface area: 104.0
XLogP: 4.6
The molecule is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.
IUPAC name: 1,3-dioxolane
SMILES: C1COCO1
SELFIES: [C][C][O][C][O][Ring1][Branch1]
InChI: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
Topological polar surface area: 18.5
XLogP: -0.4
The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
IUPAC name: [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][P][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Topological polar surface area: 138.0
XLogP: 2.6