introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride.
IUPAC name: phosphanium
SMILES: [PH4+]
SELFIES: [PH4+1]
InChI: InChI=1S/H3P/h1H3/p+1
Topological polar surface area: 0.0
XLogP: -0.1
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: C=CCCCCCCO[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
SELFIES: [C][=C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C34H59NO20/c1-4-5-6-7-8-9-10-48-32-27(47)28(22(42)17(12-37)51-32)53-34-30(55-33-26(46)25(45)20(40)14(2)49-33)29(23(43)18(13-38)52-34)54-31-19(35-15(3)39)24(44)21(41)16(11-36)50-31/h4,14,16-34,36-38,40-47H,1,5-13H2,2-3H3,(H,35,39)/t14-,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33-,34-/m0/s1
Topological polar surface area: 326.0
XLogP: -3.4
The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-).
IUPAC name: 2-[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]ethylsulfanylcarbonyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=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][Branch1][=Branch1][C][=Branch1][C][=O][O][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/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t35?,36-,39-,40-,41+,45-/m1/s1
Topological polar surface area: 426.0
XLogP: 6.9
The molecule is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antimicrobial agent. It contains a clavulanate.
IUPAC name: potassium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][/C][=Branch1][Ring2][=C][/C][O][O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][O].[K+1]
InChI: InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1
Topological polar surface area: 89.9
The molecule is a carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. It is a carbohydrate acid derivative and a monocarboxylic acid. It derives from a D-galactonic acid. It is a conjugate acid of a N-acetyl-D-galactosaminate.
IUPAC name: (2R,3R,4R,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoic acid
SMILES: CC(O)=N[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1
Topological polar surface area: 147.0
XLogP: -3.4
The molecule is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.
IUPAC name: (1S)-1-phenylethanamine
SMILES: C[C@H](N)c1ccccc1
SELFIES: [C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
Topological polar surface area: 26.0
XLogP: 1.2
The molecule is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.
IUPAC name: (2S)-2-azaniumyl-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoate
SMILES: CN=C(NC)NCCC[C@H](N)C(=O)O
SELFIES: [C][N][=C][Branch1][Ring1][N][C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.7
The molecule is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid.
IUPAC name: 1-aminocyclohexane-1-carboxylic acid
SMILES: NC1(C(=O)O)CCCCC1
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
Topological polar surface area: 63.3
XLogP: -1.9
The molecule is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.
IUPAC name: decyl(trimethyl)azanium;bromide
SMILES: CCCCCCCCCC[N+](C)(C)C.[Br-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
IUPAC name: 2-phenylacetonitrile
SMILES: N#CCc1ccccc1
SELFIES: [N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Topological polar surface area: 23.8
XLogP: 1.6
The molecule is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid.
IUPAC name: (2S,3R,4R)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m0/s1
Topological polar surface area: 135.0
XLogP: -3.0
The molecule is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-hydroxy-3-[8-[(2R,3S)-3-octyloxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
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][C][C@@H1][Branch1][C][O][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/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1
Topological polar surface area: 118.0
XLogP: 4.6
The molecule is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A.
IUPAC name: (2R)-2-azaniumyl-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxylato-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-oxidocarbonimidoyl]phenoxy]butanoate
SMILES: N[C@H](CCOc1ccc(/C(=N/O)C([O-])=N[C@H]2CN([C@@H](C(=O)O)c3ccc([O-])cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@H1][Branch2][Branch1][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O-1][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1
Topological polar surface area: 222.0
XLogP: -0.4
The molecule is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound.
IUPAC name: 2-[(4-bromophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride
SMILES: CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1].[Cl]
InChI: InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H
Topological polar surface area: 13.7
The molecule is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-).
IUPAC name: (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(phosphonooxymethyl)pentanoic acid
SMILES: O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1
Topological polar surface area: 185.0
XLogP: -4.7
The molecule is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.
IUPAC name: propane-1,2,3-tricarboxylate
SMILES: O=C([O-])CC(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
Topological polar surface area: 120.0
XLogP: 0.7
The molecule is a member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(2-).
IUPAC name: carboxycarbamoylcarbamic acid
SMILES: O=C(O)N=C(O)NC(=O)O
SELFIES: [O][=C][Branch1][C][O][N][=C][Branch1][C][O][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)
Topological polar surface area: 116.0
XLogP: 0.0
The molecule is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an eprazinone.
IUPAC name: 3-[4-(2-ethoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-2-methyl-1-phenylpropan-1-one
SMILES: CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1
SELFIES: [C][C][O][C][Branch2][Ring1][=C][C][NH1+1][C][C][NH1+1][Branch2][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+2
Topological polar surface area: 35.2
XLogP: 3.7
The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
IUPAC name: (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES: C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C@@H1][Branch1][C][O][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][=Branch2][C][C@@][Ring1][#C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 57.5
XLogP: 6.3
The molecule is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent.
IUPAC name: 1,1,1-trichloroethane
SMILES: CC(Cl)(Cl)Cl
SELFIES: [C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
Topological polar surface area: 0.0
XLogP: 2.4
The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins D, an alicyclic ketone, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin D2.
IUPAC name: 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-/m0/s1
Topological polar surface area: 124.0
XLogP: 1.6
The molecule is a N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a C-nitro compound and a N-oxide.
IUPAC name: N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
SMILES: CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1
SELFIES: [C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][O-1][O][Ring1][#Branch2]
InChI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
Topological polar surface area: 126.0
XLogP: -0.3
The molecule is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane.
IUPAC name: dodecan-1-ol
SMILES: CCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Topological polar surface area: 20.2
XLogP: 5.1
The molecule is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-hexaprenyl diphosphate.
IUPAC name: [[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]-oxidophosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
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][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+
Topological polar surface area: 122.0
XLogP: 7.9
The molecule is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue.
IUPAC name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](COP(=O)(O)O)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch2][=Branch1][Branch2][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][C@@H1][Ring1][#C][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][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C30H38N15O16P3/c31-25-22-28(37-7-34-25)43(10-40-22)19-1-13(46)16(57-19)4-55-63(50,51)61-15-3-21(45-12-42-24-27(33)36-9-39-30(24)45)59-18(15)6-56-64(52,53)60-14-2-20(58-17(14)5-54-62(47,48)49)44-11-41-23-26(32)35-8-38-29(23)44/h7-21,46H,1-6H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,47,48,49)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
Topological polar surface area: 435.0
XLogP: -5.7
The molecule is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite.
IUPAC name: 2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]acetic acid
SMILES: C[C@@H](N)C(O)=NCC(O)=NCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m1/s1
Topological polar surface area: 122.0
XLogP: -4.3
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50+/m0/s1
Topological polar surface area: 149.0
XLogP: 17.2
The molecule is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid.
IUPAC name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24+,34-30+
Topological polar surface area: 26.3
XLogP: 13.0
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol.
IUPAC name: (2S)-2-azaniumyl-5-[[(2S)-1-hydroxypropan-2-yl]amino]-5-oxopentanoate
SMILES: C[C@@H](CO)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 117.0
XLogP: -3.4
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has a role as an animal metabolite. It is a fatty acid methyl ester and a polyunsaturated fatty ester. It derives from an (11Z,14Z)-icosadienoic acid.
IUPAC name: methyl (11Z,14Z)-icosa-11,14-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC
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]
InChI: InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
Topological polar surface area: 26.3
XLogP: 8.0