introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.
IUPAC name: (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
SMILES: C[C@@H]1Cc2c(Cl)cc(C(=O)O)c(O)c2C(=O)O1
SELFIES: [C][C@@H1][C][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][C][=Branch1][C][=O][O][Ring1][S]
InChI: InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1
Topological polar surface area: 83.8
XLogP: 3.4
The molecule is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.
IUPAC name: N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
SMILES: CC(O)=Nc1ccc(OCC(O)CNC(C)C)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
Topological polar surface area: 70.6
XLogP: 0.8
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21.
IUPAC name: (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/p-1/b12-10+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 99.0
XLogP: 4.3
The molecule is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid.
IUPAC name: (3R)-3,9-dihydroxynonanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][O]
InChI: InChI=1S/C9H18O4/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8,10-11H,1-7H2,(H,12,13)/t8-/m1/s1
Topological polar surface area: 77.8
XLogP: 0.4
The molecule is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.
IUPAC name: (E)-3-phenylprop-2-en-1-ol
SMILES: OC/C=C/c1ccccc1
SELFIES: [O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
Topological polar surface area: 20.2
XLogP: 1.9
The molecule is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It derives from an ADP. It is a conjugate acid of a coenzyme A(4-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
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)=NCCS
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]
InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
Topological polar surface area: 348.0
XLogP: -5.8
The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone.
IUPAC name: 5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILES: O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1
SELFIES: [O][=C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
Topological polar surface area: 113.0
XLogP: 0.8
The molecule is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a 1-palmitoylglycerol 3-phosphate(2-) and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-palmitoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [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][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.9
The molecule is an organic cation obtained by protonation of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base.
IUPAC name: [4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-naphthalen-1-ylphenyl]-(1H-imidazol-5-ylmethyl)azanium
SMILES: CC(C)C[C@H](N=C(O)c1ccc(NCc2c[nH+]c[nH]2)cc1-c1cccc2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/p+1/t25-/m0/s1
Topological polar surface area: 112.0
XLogP: 5.0
The molecule is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol.
IUPAC name: (1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILES: CC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@H](C[C@H](OC)[C@@H](O)C(=O)O1)C[C@H](OC)[C@@H]2O)CO
SELFIES: [C][C][C@@H1][Branch2][Branch1][#C][/C][=C][Branch1][C][/C][C@H1][C][C@H1][Branch1][Ring1][O][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][O][C@H1][Branch2][Ring1][Ring1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2][C][C@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring1][C][O][C][O]
InChI: InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1
Topological polar surface area: 164.0
XLogP: 0.8
The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate.
IUPAC name: (Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]non-7-enoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,14-11-,15-12-
Topological polar surface area: 49.8
XLogP: 5.8
The molecule is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
IUPAC name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Ring2][Ring2][P][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][Branch1][Branch1][C][C][O]
InChI: InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1
Topological polar surface area: 266.0
XLogP: 1.2
The molecule is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.
IUPAC name: 5-nitro-1H-imidazole
SMILES: O=[N+]([O-])c1cnc[nH]1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
Topological polar surface area: 74.5
XLogP: 0.0
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(methylthio)propanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxy-3-methylsulfanylpropanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CSC(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][S][C][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/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,15?,18-,19-,20+,24-/m1/s1
Topological polar surface area: 446.0
XLogP: -5.9
The molecule is a fatty amide of myristic acid. It has a role as a human metabolite. It is a primary carboxamide and a primary fatty amide. It derives from a tetradecanoic acid.
IUPAC name: tetradecanamide
SMILES: CCCCCCCCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16)
Topological polar surface area: 43.1
XLogP: 4.6
The molecule is a pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3. A natural product found in Luffa acutangula and Viola hondoensis. It has a role as a metabolite. It is a disaccharide derivative, a glycoside, a pentacyclic triterpenoid and a monocarboxylic acid. It derives from an oleanolic acid.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][=Branch1][#Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring2][=Branch2][C][C@@H1][Ring2][Ring2][P][C][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1
Topological polar surface area: 216.0
XLogP: 4.3
The molecule is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a 2,5-diaminohexanoic acid.
IUPAC name: 2,5-bis(azaniumyl)hexanoate
SMILES: CC([NH3+])CCC(N)C(=O)O
SELFIES: [C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1
Topological polar surface area: 95.4
XLogP: -2.5
The molecule is an (omega-1)-hydroxy fatty acid that is (13R)-13-hydroxymyristic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (13R)-13-hydroxymyristic acid.
IUPAC name: (3R,13R)-3,13-dihydroxytetradecanoic acid
SMILES: C[C@@H](O)CCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O4/c1-12(15)9-7-5-3-2-4-6-8-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.0
The molecule is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])(OC[C@H](O)CO)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][=Branch2][O][C][C@H1][Branch1][C][O][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4?,5-,6+,7-,8-,9?/m1/s1
Topological polar surface area: 200.0
XLogP: -5.6
The molecule is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-).
IUPAC name: 3-[(1Z,2S,3S,4Z,15Z,17S,18S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-2,10,17,21,22,23-hexahydroporphyrin-2-yl]propanoic acid
SMILES: C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@H]1CCC(=O)O
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=N][/C][=Branch2][#Branch1][Branch1][=C][\C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][/C][=C][\N][/C][=Branch1][Branch1][=C][-\Ring2][Ring2][=Branch1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][O][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1
Topological polar surface area: 354.0
XLogP: -0.1
The molecule is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+).
IUPAC name: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N]
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
Topological polar surface area: 41.9
XLogP: 1.1
The molecule is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has a role as a metabolite. It is an acetate ester and an ether.
IUPAC name: 2-pentoxyethyl acetate
SMILES: CCCCCOCCOC(C)=O
SELFIES: [C][C][C][C][C][O][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C9H18O3/c1-3-4-5-6-11-7-8-12-9(2)10/h3-8H2,1-2H3
Topological polar surface area: 35.5
XLogP: 1.8
The molecule is a lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a monomethoxybenzene, an enal and a member of hydroxybiphenyls. It derives from an (E)-cinnamaldehyde.
IUPAC name: (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal
SMILES: C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C=O)c2)c1
SELFIES: [C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch1][/C][=C][/C][=O][=C][Ring1][N][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H18O3/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+
Topological polar surface area: 46.5
XLogP: 4.1
The molecule is a disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a 4,5-dehydro-D-glucuronic acid.
IUPAC name: (3R,4R)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C(O)[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)C(O)O[C@@H]2CO)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C12H19NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-5,7-8,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,7-,8-,11?,12?/m1/s1
Topological polar surface area: 261.0
XLogP: -4.6
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-1-enoxy]propyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][C@H1][Branch2][Ring1][Branch1][C][O][/C][=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][O][C][C][N]
InChI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
Topological polar surface area: 122.0
XLogP: 13.2