introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate.
IUPAC name: sodium;3,4,5-trihydroxybenzoate
SMILES: O=C(O)c1cc([O-])c(O)c(O)c1.[Na+]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2].[Na+1]
InChI: InChI=1S/C7H6O5.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1
Topological polar surface area: 101.0
The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid.
IUPAC name: 1-carboxy-5-methylnaphthalen-2-olate
SMILES: Cc1cccc2c(C(=O)O)c([O-])ccc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][C][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1
Topological polar surface area: 60.4
XLogP: 3.9
The molecule is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.
IUPAC name: cyclopentanecarboxylic acid;N,N-dimethylcyclopenta-1,3-diene-1-carboxamide;iron
SMILES: CN(C)C(=O)[c-]1cccc1.O=C(O)[c-]1[cH-][cH-][cH-][cH-]1.[Fe]
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][C-1][C][=C][C][=C][Ring1][Branch1].[O][=C][Branch1][C][O][C-1][CH1-1][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[Fe]
InChI: InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);/q-1;-5;
Topological polar surface area: 57.6
The molecule is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
IUPAC name: (2S)-5,7-dihydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1
Topological polar surface area: 76.0
XLogP: 4.2
The molecule is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has a role as a metabolite. It is an arenesulfonic acid, a member of benzoic acids and a member of phenols. It derives from a benzoic acid and a phenol.
IUPAC name: 2-hydroxy-5-sulfobenzoic acid
SMILES: O=C(O)c1cc(S(=O)(=O)O)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
Topological polar surface area: 120.0
XLogP: 1.3
The molecule is an O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 4-[(E)-7-carboxyhept-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C(CCC(=O)[O-])OC(=O)/C=C/CCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H25NO6/c1-16(2,3)12(10-11-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h7,9,12H,4-6,8,10-11H2,1-3H3,(H-,17,18,19,20)/b9-7+
Topological polar surface area: 104.0
XLogP: 2.0
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=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][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][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]
InChI: InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b13-11-,18-17-/t35-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.4
The molecule is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-).
IUPAC name: disodium;(2R,3R)-2,3-dihydroxybutanedioate
SMILES: O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1
Topological polar surface area: 121.0
The molecule is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound.
IUPAC name: (E,5R)-5-[(1R,5R,6Z,9Z,13R,15R)-5-acetyloxy-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid
SMILES: CC(=O)O[C@@H]1CC(=O)O[C@@H]2C[C@@H](CC/C(Cl)=C/C/C=C\1C)O[C@@H]2[C@H](O)/C=C(\C)CC(=O)O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=C][C][C][/C][Branch1][C][Cl][=C][/C][/C][=C][-\Ring1][S][C][O][C@@H1][Ring1][=C][C@H1][Branch1][C][O][/C][=C][Branch1][C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H31ClO8/c1-13(10-21(27)28)9-18(26)23-20-11-17(31-23)8-7-16(24)6-4-5-14(2)19(30-15(3)25)12-22(29)32-20/h5-6,9,17-20,23,26H,4,7-8,10-12H2,1-3H3,(H,27,28)/b13-9+,14-5-,16-6-/t17-,18-,19-,20-,23-/m1/s1
Topological polar surface area: 119.0
XLogP: 2.5
The molecule is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10鈩? with boiling point 220鈩?at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol.
IUPAC name: diethyl (Z)-but-2-enedioate
SMILES: CCOC(=O)/C=C\C(=O)OCC
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
Topological polar surface area: 52.6
XLogP: 0.9
The molecule is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid.
IUPAC name: (3S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate
SMILES: O=C([O-])C1=NC[C@@H](O)C1
SELFIES: [O][=C][Branch1][C][O-1][C][=N][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1
Topological polar surface area: 72.7
XLogP: -0.7
The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.
IUPAC name: (4S,5S)-5-[(1R)-2-azaniumyl-1-hydroxyethyl]-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5-dihydro-1H-imidazol-3-ium-4-carboxylate
SMILES: N=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=N[C@H]([C@H](O)C[NH3+])[C@@H](C(=O)O)N2)O[C@@H]1CO
SELFIES: [N][=C][Branch1][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C@H1][Branch2][Ring1][Branch2][N][C][=N][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][NH3+1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][O][C@@H1][Ring2][Ring1][=C][C][O]
InChI: InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1
Topological polar surface area: 312.0
XLogP: -7.6
The molecule is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid.
IUPAC name: (1-dodecanoyloxy-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-
Topological polar surface area: 72.8
XLogP: 12.0
The molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
IUPAC name: 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILES: NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O]
InChI: InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
Topological polar surface area: 135.0
XLogP: 1.2
The molecule is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H44N6O5/c1-5-20(4)30(35)33(43)39-27(14-19(2)3)31(41)38-28(15-21-17-36-25-12-8-6-10-23(21)25)32(42)40-29(34(44)45)16-22-18-37-26-13-9-7-11-24(22)26/h6-13,17-20,27-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,27-,28-,29-,30-/m0/s1
Topological polar surface area: 182.0
XLogP: 1.9
The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid.
IUPAC name: (2Z,4E,7E)-9-hydroxy-2-oxido-6,9-dioxonona-2,4,7-trienoate
SMILES: O=C([O-])/C=C/C(=O)/C=C/C=C(\[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3-
Topological polar surface area: 118.0
XLogP: 1.3
The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-L-Fucp and a N-acetyllactosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)17(15(30)18(31)32-5)36-19-9(21-6(2)24)12(27)16(8(4-23)34-19)35-20-14(29)13(28)11(26)7(3-22)33-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15-,16+,17+,18-,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.8
The molecule is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).
IUPAC name: (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-
Topological polar surface area: 158.0
XLogP: -1.9
The molecule is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 372.0
XLogP: -7.9
The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.
IUPAC name: (2S)-9-(furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILES: O=C(c1ccoc1)N1CCCCN[C@H](c2ccccc2)CC(O)=NCCC1
SELFIES: [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=N][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H27N3O3/c25-20-15-19(17-7-2-1-3-8-17)22-10-4-5-12-24(13-6-11-23-20)21(26)18-9-14-27-16-18/h1-3,7-9,14,16,19,22H,4-6,10-13,15H2,(H,23,25)/t19-/m0/s1
Topological polar surface area: 74.6
XLogP: 1.6
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid.
IUPAC name: (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-33H2,1H3,(H,35,36)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 13.8
The molecule is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite.
IUPAC name: (Z)-N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)=N[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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][=N][C@@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
Topological polar surface area: 307.0
XLogP: 11.5
The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).
IUPAC name: 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium
SMILES: COc1ccc([C@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m0/s1
Topological polar surface area: 85.6
XLogP: 3.1
The molecule is a sphingoid that is the C14-analogue of phytosphingosine. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a tetradecaphytosphingosine(1+).
IUPAC name: (2S,3S,4R)-2-aminotetradecane-1,3,4-triol
SMILES: CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C14H31NO3/c1-2-3-4-5-6-7-8-9-10-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11,15H2,1H3/t12-,13+,14-/m0/s1
Topological polar surface area: 86.7
XLogP: 2.5
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.
IUPAC name: [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
SMILES: CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2
SELFIES: [C][C][C][C][=C][C][=C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1
Topological polar surface area: 102.0
XLogP: 2.5
The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5R,6R)-2,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][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][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][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/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -6.9