mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOP(=O)(SC(C)CC)N1CCSC1=O</smiles> is fosthiazate. It has the role of nematicide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic phosphonate, phosphonic ester.
The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of (1R,2S)-tranylcypromine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC</smiles> is A fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has the role of metabolite. Its functional parent is oleic acid. It is a conjugate acid of N-oleoylglycinate. It is also related to or classified as N-acylglycine 18:1 . It is also related to or classified as fatty amide.
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid.
The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-]</smiles> is an organic anion that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>OP(O)(=O)CP(O)(O)=O</smiles> is A 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has the role of chelator. It has the role of bone density conservation agent. It is also related to or classified as 1,1-bis(phosphonic acid) .
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation.
The molecule <smiles>CNC(=O)CSP(=O)(OC)OC</smiles> is omethoate. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is N-methyl-2-sulfanylacetamide. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]</smiles> is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Camelliaside b. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(C)Cl</smiles> is A chloroalkane that is butane which carries a chloro group at position 2. It is also related to or classified as chloroalkane .
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, organic sulfur anion.
The molecule <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A hydrochloride obtained by combining 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide with one molar equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has the role of cofactor. It has the role of fundamental metabolite. It is a conjugate acid of NADPH(4-). It is also related to or classified as NAD(P)H, NADP.
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO</smiles> is Cassiaside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C1CC(OC1)C(Cl)Cl</smiles> is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.
The molecule <smiles>[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> is A carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has the role of antibacterial agent. It has the role of antibacterial drug. It has the role of drug allergen. It is also related to or classified as organic sulfide . It is also related to or classified as carbapenemcarboxylic acid, pyrrolidinecarboxamide, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C</smiles> is published in DOI:10.1080/00021369.1989.10869245. Major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl</smiles> is A hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6, hydrochloride, pyridinium salt.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite. It is also related to or classified as linolenate.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is Finasteride Carboxylic Acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(CCC=O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C([O-])=O)[C@]31[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of platensimycin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O</smiles> is A dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a conjugate acid of dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-). It is also related to or classified as dTDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> is A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. Its functional parent is (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid, trienoic fatty acid.
The molecule <smiles>O([C@@H]([C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)C[C@H](CCCCCCCC[C@H](O)C(=O)C)C)[C@@H](CCCC)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin py4. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
The molecule <smiles>O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is A prephenic acid having (1s,4s)-cis-configuration. It is a conjugate acid of (1s,4s)-prephenate(2-). It is also related to or classified as prephenic acid .
The molecule <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A L-xylopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-xylopyranose .
The molecule <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(=O)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin py2. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> is A thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is carbocyclic thromboxane A2(1-). It is also related to or classified as hydroxy fatty acid anion, thromboxane anion.
The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of (1S,2R)-tranylcypromine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O</smiles> is A 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E. It is also related to or classified as 9,11,15-octadecatrienoic acid .
The molecule <smiles>N[C@@H](CCNC(=O)C(O)=O)C(O)=O</smiles> is A  monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has the role of metabolite. Its functional parent is oxalic acid. Its functional parent is L-2,4-diaminobutyric acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>O=C1C2=C(N(C3=C1C=CC=C3O)C)C=C(O)C=C2O</smiles> is 1,3,5-Trihydroxy-10-methylacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.
The molecule <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O</smiles> is A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of pyridoxal. It is also related to or classified as vitamin B6, pyridinium ion.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is carbocyclic thromboxane A2(1-).  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as thromboxane anion.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is A macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has the role of metabolite. Its functional parent is erythronolide B. It is also related to or classified as glycoside . It is also related to or classified as macrolide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as 13-HPODE(1-) .
The molecule <smiles>CC(C)OC(=O)c1ccccc1O</smiles> is A benzoate ester that is the isopropyl ester of salicylic acid. Its functional parent is salicylic acid.  It is also related to or classified as phenols . It is also related to or classified as isopropyl ester . It is also related to or classified as salicylates, benzoate ester.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)O</smiles> is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C</smiles> is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as hydroxy fatty acid anion, thromboxane anion, organic molecular entity.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H]C(=O)c1c(CO)cnc(C)c1O</smiles> is A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as methylpyridines, vitamin B6, monohydroxypyridine, pyridinecarbaldehyde, hydroxymethylpyridine.
The molecule <smiles>C(CCCCCCC/C=C\C=C\[C@@H](CCCCC)OO)(=O)O</smiles> is the (R)-enantiomer of 13-HPODE. Its functional parent is octadeca-9,11-dienoic acid. It is a conjugate acid of 13(R)-HPODE(1-). It is also related to or classified as 13-HPODE .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is A macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has the role of metabolite. Its functional parent is erythronolide B. It is also related to or classified as glycoside . It is also related to or classified as macrolide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
The molecule <smiles>CC(N)(Cc1cnc[nH]1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has the role of human urinary metabolite. Its functional parent is histidine. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)C=2C(=O)N(C(=O)NC2)C</smiles> is 3-Methylpseudouridine. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>CCCCCC(OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as HPODE(1-).
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)C</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.
The molecule <smiles>[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> is an anthocyanidin chloride that has delphinidin as the cationic counterpart. It is also related to or classified as anthocyanidin chloride .
The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O</smiles> is A hexosamine having a 3-amino-3,6-dideoxy-alpha-D-galactose structure. It is also related to or classified as hexosamine .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE.
The molecule <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)CC)=C(C2C)C=C</smiles> is chlorophyll a' is the C13(2)-epimer of chlorophyll a. It is also related to or classified as chlorophyll .
The molecule <smiles>P(OCCNC1OC(C(O)C(O)C1O)CO)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> is Hexosyl lpe 16:0. It is also related to or classified as carbohydrate phosphate, monosaccharide derivative.
The molecule <smiles>[H][C@]1(CCCCN1)C([O-])=O</smiles> is A pipecolate that is the conjugate acid of L--pipecolic acid. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as pipecolate .
The molecule <smiles>CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> is the (S)-enantiomer of the racemic drug proglumide. It is also related to or classified as N(2)-benzoyl-N,N-dipropyl-alpha-glutamine . It is also related to or classified as L-glutamic acid derivative.