introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.
IUPAC name: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate
SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=P][Branch1][C][O][Branch2][Branch1][=N][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
Topological polar surface area: 55.8
XLogP: 11.3
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.
IUPAC name: (2S)-5-hydroxy-7-methoxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
SMILES: COc1c(C)c(O)c2c(c1C=O)O[C@H](c1ccccc1)CC2=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O]
InChI: InChI=1S/C18H16O5/c1-10-16(21)15-13(20)8-14(11-6-4-3-5-7-11)23-18(15)12(9-19)17(10)22-2/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1
Topological polar surface area: 72.8
XLogP: 2.9
The molecule is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.
IUPAC name: (1aS,7aR)-1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
SMILES: CC(C)=CCC/C(C)=C/C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C@][O][C@@][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C21H24O5/c1-12(2)6-5-7-13(3)8-9-21-18(24)15-10-14(22)11-16(23)17(15)19(25)20(21,4)26-21/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+/t20-,21+/m0/s1
Topological polar surface area: 87.1
XLogP: 4.7
The molecule is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.
IUPAC name: (Z)-but-1-ene-1,2,4-tricarboxylate
SMILES: O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][Branch1][Branch2][/C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
Topological polar surface area: 120.0
XLogP: 1.3
The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.
IUPAC name: 32-methyltetratriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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][C][C][O]
InChI: InChI=1S/C35H72O/c1-3-35(2)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36/h35-36H,3-34H2,1-2H3
Topological polar surface area: 20.2
XLogP: 17.3
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.
IUPAC name: (Z)-2-hydroxydocos-13-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h9-10,21,23H,2-8,11-20H2,1H3,(H,24,25)/p-1/b10-9-
Topological polar surface area: 60.4
XLogP: 9.3
The molecule is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.
IUPAC name: (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R,5S)-2,3,5-trihydroxy-6-methylhept-6-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
SMILES: C=C(C)[C@@H](O)CC(O)[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C30H52O6/c1-16(2)18(31)14-23(35)30(8,36)17-9-12-28(6)24(17)19(32)13-21-27(5)11-10-22(34)26(3,4)25(27)20(33)15-29(21,28)7/h17-25,31-36H,1,9-15H2,2-8H3/t17-,18-,19+,20-,21+,22-,23?,24-,25-,27+,28+,29+,30+/m0/s1
Topological polar surface area: 121.0
XLogP: 3.9
The molecule is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone.
IUPAC name: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILES: [NH2+]=C(O)C1(N2CCCCC2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1
SELFIES: [NH2+1][=C][Branch1][C][O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2
Topological polar surface area: 69.0
XLogP: 2.0
The molecule is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid.
IUPAC name: 4-acetamidobutanoate
SMILES: CC([O-])=NCCCC(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 69.2
XLogP: 0.0
The molecule is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-).
IUPAC name: [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILES: O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1
Topological polar surface area: 165.0
XLogP: -4.5
The molecule is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+).
IUPAC name: (2S)-2-amino-6-[[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
SMILES: N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10-,11+/m0/s1
Topological polar surface area: 173.0
XLogP: -5.5
The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1
Topological polar surface area: 244.0
XLogP: 0.3
The molecule is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.
IUPAC name: 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
SMILES: COc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][C][Ring1][Branch2][=C][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
Topological polar surface area: 76.0
XLogP: 3.3
The molecule is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.
IUPAC name: 2-aminoacetic acid;carbon monoxide;chlororuthenium
SMILES: Cl.NCC(=O)[O-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru+]
SELFIES: [Cl].[N][C][C][=Branch1][C][=O][O-1].[C-1][#O+1].[C-1][#O+1].[C-1][#O+1].[Ru+1]
InChI: InChI=1S/C2H5NO2.3CO.ClH.Ru/c3-1-2(4)5;3*1-2;;/h1,3H2,(H,4,5);;;;1H;/q;;;;;+1/p-1
Topological polar surface area: 66.3
The molecule is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound.
IUPAC name: 2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILES: OC(CNCC(O)c1ccccc1Cl)=NCc1ccccc1F
SELFIES: [O][C][Branch1][P][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
InChI: InChI=1S/C17H18ClFN2O2/c18-14-7-3-2-6-13(14)16(22)10-20-11-17(23)21-9-12-5-1-4-8-15(12)19/h1-8,16,20,22H,9-11H2,(H,21,23)
Topological polar surface area: 61.4
XLogP: 2.2
The molecule is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide.
IUPAC name: 1,4-dichloro-2,5-dimethoxybenzene
SMILES: COc1cc(Cl)c(OC)cc1Cl
SELFIES: [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
Topological polar surface area: 18.5
XLogP: 3.1
The molecule is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid.
IUPAC name: 2-(1-benzylindazol-3-yl)oxyacetic acid
SMILES: O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
Topological polar surface area: 64.4
XLogP: 3.1
The molecule is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.
IUPAC name: ethyl (E)-dec-2-enoate
SMILES: CCCCCCC/C=C/C(=O)OCC
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
Topological polar surface area: 26.3
XLogP: 4.4
The molecule is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
SMILES: O=P(O)(OCC(O)CO)OC[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6?/m1/s1
Topological polar surface area: 137.0
XLogP: -3.6
The molecule is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.
IUPAC name: [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate
SMILES: CCC/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
SELFIES: [C][C][C][/C][=C][/C][=C][\C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][C@][Branch1][C][O][C@@H1][C][=C][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][=C][C@H1][Ring1][#C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Ring1][Branch1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
Topological polar surface area: 110.0
XLogP: 3.5
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.
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] 4-prop-1-en-2-ylcyclohexene-1-carbothioate
SMILES: C=C(C)C1CC=C(C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch2][#Branch1][#Branch1][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][C][C][Ring2][Branch1][Branch2]
InChI: InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.7
The molecule is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxybutanethioate
SMILES: C[C@H](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][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 409.0
XLogP: -5.9
The molecule is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.
IUPAC name: dizinc;N,N-dibutylcarbamodithioate;N,N-diethylcarbamodithioate;1,2-diphenylguanidine
SMILES: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].N=C(Nc1ccccc1)Nc1ccccc1.[Zn+2].[Zn+2]
SELFIES: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[Zn+2].[Zn+2]
InChI: InChI=1S/C13H13N3.2C9H19NS2.2C5H11NS2.2Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-3-5-7-10(9(11)12)8-6-4-2;2*1-3-6(4-2)5(7)8;;/h1-10H,(H3,14,15,16);2*3-8H2,1-2H3,(H,11,12);2*3-4H2,1-2H3,(H,7,8);;/q;;;;;2*+2/p-4
Topological polar surface area: 196.0
The molecule is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.
IUPAC name: [1-[[6-methoxy-4-[5-(methylcarbamoyl)naphthalen-2-yl]oxyquinolin-7-yl]oxymethyl]cyclopropyl]azanium
SMILES: CN=C(O)c1cccc2cc(Oc3ccnc4cc(OCC5([NH3+])CC5)c(OC)cc34)ccc12
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][=C][C][Branch1][O][O][C][C][Branch1][C][NH3+1][C][C][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1
Topological polar surface area: 97.3
XLogP: 3.6