introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has a role as a metabolite and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.
IUPAC name: 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][C][=C][Ring2][Ring2][#Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C32H38O18/c1-10-19(36)23(40)25(42)30(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(21(38)16(35)9-44-32)50-31-26(43)24(41)20(37)11(2)46-31/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16-,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
Topological polar surface area: 284.0
XLogP: -1.6
The molecule is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound.
IUPAC name: (1R,4S,5R,8R,10S)-4,8-dimethyl-10-propan-2-yl-9-oxatricyclo[6.2.1.01,5]undecane
SMILES: CC(C)[C@@H]1O[C@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]31C2
SELFIES: [C][C][Branch1][C][C][C@@H1][O][C@][Branch1][C][C][C][C][C@@H1][C@@H1][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Ring1][N][C][Ring1][O]
InChI: InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1
Topological polar surface area: 9.2
XLogP: 4.2
The molecule is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (18:1/0:0), a 1-O-acyl-sn-glycero-3-phosphocholine and an oleoyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)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][=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/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.7
The molecule is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. It is a guanosine 5'-phosphate and an ammonium betaine. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-).
IUPAC name: [(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: CN(C)c1nc(O)c2c(n1)n([C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O)c[n+]2C
SELFIES: [C][N][Branch1][C][C][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=N+1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/t6-,8-,9-,12-/m1/s1
Topological polar surface area: 173.0
XLogP: -3.7
The molecule is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a sakuranetin.
IUPAC name: (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
SELFIES: [C][O][C][=C][C][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][=Branch1][Branch1][=C][Ring2][Ring1][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O]
InChI: InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Topological polar surface area: 155.0
XLogP: 0.4
The molecule is a dicarboxylic acid monoanion and a hydroxymalonate. It derives from a malonate(1-). It is a conjugate base of a hydroxymalonic acid. It is a conjugate acid of a hydroxymalonate(2-).
IUPAC name: 2,3-dihydroxy-3-oxopropanoate
SMILES: O=C([O-])C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1
Topological polar surface area: 97.7
XLogP: -0.4
The molecule is a fatty alcohol that is tetradecane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a tetradecane.
IUPAC name: tetradecan-2-ol
SMILES: CCCCCCCCCCCCC(C)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3
Topological polar surface area: 20.2
XLogP: 6.1
The molecule is a cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has a role as a ryanodine receptor agonist and a metabolite. It is a cyclic purine nucleotide and a nucleotide-sugar. It derives from an ADP-D-ribose. It is a conjugate acid of a cyclic ADP-ribose(2-).
IUPAC name: (2R,3R,4S,5R,13R,14S,15R,16R)-8,10-dihydroxy-24-imino-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-triene-3,4,14,15-tetrol
SMILES: N=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][=C][C][N][=C][N][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C@@H1][O][C@H1][Branch2][Ring2][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][Ring2][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 259.0
XLogP: -5.7
The molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.
IUPAC name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
SELFIES: [N][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)
Topological polar surface area: 92.8
XLogP: 2.4
The molecule is a prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.
IUPAC name: 4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine
SMILES: Cc1cc(-c2ccccc2)n[nH]c1=NCCN1CCOCC1
SELFIES: [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][Ring1][N][=N][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
Topological polar surface area: 50.3
XLogP: 2.0
The molecule is a hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-hydroxyhexanoic acid.
IUPAC name: 6-hydroxyhexanoate
SMILES: O=C([O-])CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][O]
InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1
Topological polar surface area: 60.4
XLogP: 0.8
The molecule is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol.
IUPAC name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILES: COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][=C][Ring2][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][S][O][C]
InChI: InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
Topological polar surface area: 124.0
XLogP: 6.7
The molecule is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene.
IUPAC name: N-(9H-fluoren-2-yl)acetamide
SMILES: CC(O)=Nc1ccc2c(c1)Cc1ccccc1-2
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
Topological polar surface area: 29.1
XLogP: 3.3
The molecule is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate.
IUPAC name: pyridine-3-carboxylic acid
SMILES: O=C(O)c1cccnc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Topological polar surface area: 50.2
XLogP: 0.4
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid.
IUPAC name: (3Z)-2-oxo-3-(5-oxofuran-2-ylidene)propanoate
SMILES: O=C1C=C/C(=C/C(=O)C(=O)[O-])O1
SELFIES: [O][=C][C][=C][/C][=Branch1][O][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O][Ring1][O]
InChI: InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3-
Topological polar surface area: 83.5
XLogP: 0.6
The molecule is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen.
IUPAC name: N-[(3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][#Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch2][Ring1][Ring2][O][C][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][C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch2][Ring1][Ring2][O][C][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][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C52H89N5O34/c1-14-31(69)38(76)40(78)51(81-14)90-45-29(56-19(6)66)47(85-25(11-61)43(45)88-48-27(54-17(4)64)36(74)34(72)23(9-59)83-48)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)46(91-52-41(79)39(77)32(70)15(2)82-52)44(26(12-62)86-50)89-49-28(55-18(5)65)37(75)35(73)24(10-60)84-49/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47?,48?,49?,50?,51?,52?/m0/s1
Topological polar surface area: 600.0
XLogP: -13.3
The molecule is a 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has a role as a mouse metabolite. It is a dehydroamino acid and a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 4-hydroxy-1-pyrroline-2-carboxylate.
IUPAC name: 3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid
SMILES: O=C(O)C1=NCC(O)C1
SELFIES: [O][=C][Branch1][C][O][C][=N][C][C][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)
Topological polar surface area: 69.9
XLogP: -1.3
The molecule is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has a role as a plant metabolite.
IUPAC name: 2-(3-methoxyphenyl)chromen-4-one
SMILES: COc1cccc(-c2cc(=O)c3ccccc3o2)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring1][P]
InChI: InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3
Topological polar surface area: 35.5
XLogP: 3.5
The molecule is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid.
IUPAC name: [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)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@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
Topological polar surface area: 107.0
XLogP: 4.7
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-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,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-6,9,12,15,18-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[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][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][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/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1
Topological polar surface area: 409.0
XLogP: 1.2
The molecule is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).
IUPAC name: (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Topological polar surface area: 130.0
XLogP: -3.1
The molecule is a leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
IUPAC name: (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILES: CC(/C=C/C[C@@H](C)/C=C(C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O
SELFIES: [C][C][Branch2][Ring1][O][/C][=C][/C][C@@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C@@H1][O][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][#Branch1][C][=C][\C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1
Topological polar surface area: 101.0
XLogP: 7.4
The molecule is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It derives from a nicotinic acid.
IUPAC name: benzyl pyridine-3-carboxylate
SMILES: O=C(OCc1ccccc1)c1cccnc1
SELFIES: [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
Topological polar surface area: 39.2
XLogP: 2.4
The molecule is a butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.
IUPAC name: 5-ethoxyoxolan-2-one
SMILES: CCOC1CCC(=O)O1
SELFIES: [C][C][O][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3
Topological polar surface area: 35.5
XLogP: 0.6