introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an glycosyl alditol consisting of alpha-D-mannopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It derives from a D-mannitol and an alpha-D-mannose.
IUPAC name: (2R,3R,4R,5R)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C38H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,42,43)/t36-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.8
The molecule is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ester, an aromatic ether and a dihydroxyanthraquinone.
IUPAC name: [(2S)-2,3-dihydroxypropyl] 1,6-dihydroxy-8-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
SMILES: COc1cc(O)cc2c1C(=O)c1c(cc(C)c(C(=O)OC[C@@H](O)CO)c1O)C2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][C][Branch1][=N][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][#C][O][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C20H18O9/c1-8-3-11-16(18(25)14(8)20(27)29-7-10(23)6-21)19(26)15-12(17(11)24)4-9(22)5-13(15)28-2/h3-5,10,21-23,25H,6-7H2,1-2H3/t10-/m0/s1
Topological polar surface area: 151.0
XLogP: 1.6
The molecule is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol.
IUPAC name: 4-(3-hydroxypropyl)-2-methoxyphenol
SMILES: COc1cc(CCCO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
Topological polar surface area: 49.7
XLogP: 0.8
The molecule is a hydrate that is the dihydrate form of EDTA disodium salt. It has a role as a chelator and an anticoagulant. It contains an EDTA disodium salt (anhydrous).
IUPAC name: disodium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate;dihydrate
SMILES: O.O.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].[Na+].[Na+]
SELFIES: [O].[O].[O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2
Topological polar surface area: 171.0
The molecule is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively. It is an enol and an alicyclic compound.
IUPAC name: 3-methylcyclopenten-1-ol
SMILES: CC1C=C(O)CC1
SELFIES: [C][C][C][=C][Branch1][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h4-5,7H,2-3H2,1H3
Topological polar surface area: 20.2
XLogP: 1.4
The molecule is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate.
IUPAC name: [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1
Topological polar surface area: 163.0
XLogP: -4.4
The molecule is a retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has a role as an antineoplastic agent, a human xenobiotic metabolite, a rat metabolite and an EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It is a retinoid and an epoxide. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 5,6-epoxyretinoate.
IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES: CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O
SELFIES: [C][C][Branch2][Ring1][Branch1][/C][=C][/C][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
Topological polar surface area: 49.8
XLogP: 5.0
The molecule is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate.
IUPAC name: (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](O)C1
SELFIES: [C][C@H1][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1
Topological polar surface area: 98.0
XLogP: 1.5
The molecule is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280鈩? white solid which is very soluble in water (70.6 g/100 g water at 0鈩? 103.8 g/100 g water at 100鈩?, it is widely used as a fertilizer for alkaline soils. It has a role as a fertilizer. It is an ammonium salt and an inorganic sulfate salt.
IUPAC name: diazanium;sulfate
SMILES: N.N.O=S(=O)(O)O
SELFIES: [N].[N].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
Topological polar surface area: 90.6
The molecule is a derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. It is a D-alanine derivative, a D-alpha-amino acid and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of a tauropinate(1-).
IUPAC name: (2R)-2-(2-sulfoethylamino)propanoic acid
SMILES: C[C@@H](NCCS(=O)(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1
Topological polar surface area: 112.0
XLogP: -3.6
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
IUPAC name: [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxytetracosanoyl]amino]octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(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@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][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][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41-,42?,43-,44+,45+,46+,47?/m0/s1
Topological polar surface area: 227.0
XLogP: 13.2
The molecule is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 15(R)-HEPE. It is an enantiomer of a 15(S)-HEPE(1-).
IUPAC name: (5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. It is an oxime O-ether and a glycol. It derives from a glyceraldehyde.
IUPAC name: (3E)-3-methoxyiminopropane-1,2-diol
SMILES: CO/N=C/C(O)CO
SELFIES: [C][O][/N][=C][/C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9NO3/c1-8-5-2-4(7)3-6/h2,4,6-7H,3H2,1H3/b5-2+
Topological polar surface area: 62.0
XLogP: -1.0
The molecule is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.
IUPAC name: azide
SMILES: [N]N=[N-]
SELFIES: [NH0][N][=N-1]
InChI: InChI=1S/N3/c1-3-2/q-1
Topological polar surface area: 3.0
XLogP: 1.5
The molecule is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene.
IUPAC name: (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C][=C][C][C][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
IUPAC name: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 203.0
XLogP: 0.2
The molecule is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide.
IUPAC name: 1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
SMILES: C=C(C)C1CCC2(C)OC2C1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2]
InChI: InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
Topological polar surface area: 12.5
XLogP: 2.5
The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine.
IUPAC name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILES: CN(C)CCCN1c2ccccc2CCc2ccccc21
SELFIES: [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
Topological polar surface area: 6.5
XLogP: 4.8
The molecule is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard.
IUPAC name: 2-chloroethyl-[3-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]propyl]azanium
SMILES: COc1ccc2[nH]c3cc(Cl)ccc3c(=[NH+]CCC[NH2+]CCCl)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][=Branch2][=NH1+1][C][C][C][NH2+1][C][C][Cl][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)/p+2
Topological polar surface area: 55.3
XLogP: 5.2
The molecule is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.
IUPAC name: (2R)-2-[(2-chloroacetyl)amino]-3-phenylpropanoate
SMILES: O=C(O)[C@@H](Cc1ccccc1)N=C([O-])CCl
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][Cl]
InChI: InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/p-1/t9-/m1/s1
Topological polar surface area: 69.2
XLogP: 1.9
The molecule is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and a magnesium salt. It contains a phosphate(3-).
IUPAC name: azanium;magnesium;phosphate
SMILES: N.O=P([O-])([O-])O.[Mg+2]
SELFIES: [N].[O][=P][Branch1][C][O-1][Branch1][C][O-1][O].[Mg+2]
InChI: InChI=1S/Mg.H3N.H3O4P/c;;1-5(2,3)4/h;1H3;(H3,1,2,3,4)/q+2;;/p-2
Topological polar surface area: 87.2
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyheptadecanoic acid. It is a conjugate acid of a 2-hydroxyheptadecanoyl-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] 2-hydroxyheptadecanethioate
SMILES: CCCCCCCCCCCCCCCC(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][Branch1][C][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/C38H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(46)37(51)67-21-20-40-28(47)18-19-41-35(50)32(49)38(2,3)23-60-66(57,58)63-65(55,56)59-22-27-31(62-64(52,53)54)30(48)36(61-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,46,48-49H,4-23H2,1-3H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t26?,27-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.5
The molecule is a phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 42:5 and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It derives from an icosanoic acid.
IUPAC name: [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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][#Branch2][C][O][C][=Branch1][C][=O][C][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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.2
The molecule is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]purin-7-yl]oxane-3,4,5-triol
SMILES: C/C(=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)CO
SELFIES: [C][/C][=Branch2][Ring2][Branch2][=C][/C][N][C][=N][C][=N][C][N][=C][N][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][=Ring1][S][C][O]
InChI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
Topological polar surface area: 166.0
XLogP: -1.6
The molecule is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is a L-alpha-amino acid anion and a cyanoamino acid anion. It is a conjugate base of a 3-cyano-L-alanine and a 3-cyano-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-cyanopropanoate
SMILES: N#CC[C@H](N)C(=O)[O-]
SELFIES: [N][#C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1
Topological polar surface area: 89.9
XLogP: -3.0
The molecule is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.
IUPAC name: (6R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring2][=Branch2][C][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][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C25H38O8/c1-24-7-5-12(27)9-16(24)17(32-23-22(31)21(30)20(29)18(11-26)33-23)10-13-14-3-4-19(28)25(14,2)8-6-15(13)24/h9,13-15,17-23,26,28-31H,3-8,10-11H2,1-2H3/t13-,14-,15-,17+,18+,19-,20+,21-,22+,23-,24+,25-/m0/s1
Topological polar surface area: 137.0
XLogP: 0.4
The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.
IUPAC name: 3-[2-(dimethylamino)ethyl]-1H-indol-5-ol
SMILES: CN(C)CCc1c[nH]c2ccc(O)cc12
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
Topological polar surface area: 39.3
XLogP: 1.2
The molecule is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic phosphonate and a dicarboxylic acid monoamide. It derives from a succinic acid.
IUPAC name: 4-[[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]amino]-4-oxobutanoic acid
SMILES: CCCC[C@H](N=C(O)CCC(=O)O)P(=O)(O)Oc1ccccc1
SELFIES: [C][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
Topological polar surface area: 113.0
XLogP: 1.5
The molecule is a fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is a fumiquinazoline, an imidazoindole and a pyrazinoquinazoline.
IUPAC name: (1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES: C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(O)=N[C@@H](C)c2nc3ccccc3c(=O)n21
SELFIES: [C][C@@H1][N][C@H1][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][O][Branch1][C][O][C][C@@H1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][Ring1][P]
InChI: InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1
Topological polar surface area: 114.0
XLogP: 0.6