mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>CC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethylamine.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. Its functional parent is kanamycin A. It is also related to or classified as kanamycins.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid.
The molecule <smiles>[C@H]1(O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O)N2C(NC(C=N2)=O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has the role of antineoplastic agent. It has the role of EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN(C)C(=N)NC(N)=N</smiles> is A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. It has the role of geroprotector. It has the role of hypoglycemic agent. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is biguanide. It is also related to or classified as guanidines.
The molecule <smiles>Oc1ccc(O)c(O)c1</smiles> is A benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has the role of mouse metabolite. It is also related to or classified as benzenetriol.
The molecule <smiles>C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)Cl</smiles> is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is a member of phenylureas and a member of monochlorobenzenes.
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is A kanamycin that is kanamycin A in which the 6'-amino group is replaced by a hydroxy group. Its functional parent is kanamycin A. It is also related to or classified as kanamycins.
The molecule <smiles>C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has the role of mouse metabolite. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as 1,3-diacyl-2-linoleoylglycerol . It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 52:3 . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol .
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.
The molecule <smiles>C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antiviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tert-butyl ester .   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as pyridone, cyclopropanes.
The molecule <smiles>COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent. It has the role of animal metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>Oc1cccc(O)c1O</smiles> is A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has the role of plant metabolite. It is also related to or classified as phenolic donor . It is also related to or classified as benzenetriol.
The molecule <smiles>CC(C)(C)C(/C(=C\\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O</smiles> is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.
The molecule <smiles>[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I</smiles> is A benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is also related to or classified as benzoates, phenolate anion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxytetracosanoyl-CoA.
The molecule <smiles>NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has the role of fluorochrome. Its functional parent is 4-amino-1,8-naphthalimide. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent. It has the role of animal metabolite. It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as thioester . It is also related to or classified as 2-pyranones.
The molecule <smiles>C1=CSC(=C1)C(=O)OC2=CC=CN=C2</smiles> is Pyridin-3-yl thiophene-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as thiophenecarboxylic acid.
The molecule <smiles>C1=C(C=C(OC1=O)CCCCCCCCCCCCCCO)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol.
The molecule <smiles>OCC(O)CS(O)(=O)=O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has the role of metabolite. It is a conjugate acid of 3-sulfopropanediol(1-). It is also related to or classified as propane-1,2-diols, alkanesulfonic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside.
The molecule <smiles>O=C1C=CC=CC1=O</smiles> is A benzoquinone resulting from the formal oxidation of catechol. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as benzoquinone .
The molecule <smiles>[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxystilbene-4,4'-diol. Its functional parent is stilbene-4,4'-diol. It is also related to or classified as stilbenol .
The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent. It has the role of animal metabolite. It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine.
The molecule <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O</smiles> is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.
The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O</smiles> is 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid. Its functional parent is D-glucuronic acid. It is a conjugate acid of 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-). It is also related to or classified as glycosylglucose, glucuronic acids.
The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC)OC</smiles> is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
The molecule <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@]2([C@H](C(=O)C[C@](O2)(C)C=C)[C@@]3([C@@H]1C(CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)C)C)C</smiles> is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
The molecule <smiles>COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite. It is also related to or classified as ether . It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])S</smiles> is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine.
The molecule <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid .
The molecule <smiles>[B-](F)(F)(F)F</smiles> is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.
The molecule <smiles>[H]C(C=C)=C(O)C(O)=O</smiles> is A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). Its functional parent is penta-2,4-dienoic acid. It is a conjugate acid of 2-hydroxypenta-2,4-dienoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.
The molecule <smiles>C[C@@H]1CCC[C@H](CC(C)=O)N1</smiles> is (-)-pinidinone. It has the role of metabolite. It is also related to or classified as citraconoyl group .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid.
The molecule <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO</smiles> is A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>C1=CC2=C(C(=O)C=CC2=O)C(=C1)O</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide.
The molecule <smiles>C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> is A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has the role of platelet aggregation inhibitor. It has the role of plant metabolite.  It is also related to or classified as diol . It is also related to or classified as coumarins, aromatic ether.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21</smiles> is A berberine alkaloid isolated from  Corydalis saxicola. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of plant metabolite. It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound.
The molecule <smiles>CCC[C@H]1CCC[C@H](C)N1</smiles> is (-)-epidihydropinidine. It has the role of metabolite. It is also related to or classified as citraconoyl group .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose.
The molecule <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is also related to or classified as 9-HPODE(1-) .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as HPODE(1-).
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin.
The molecule <smiles>C(CC[NH2+]CC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.
The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is (Z)-24-ethylidenelophenol. It is also related to or classified as Delta(7)-sterol . It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>CCC[C@H]1CCC[C@@H](C)N1</smiles> is (+)-dihydropinidine. It has the role of metabolite. It is also related to or classified as citraconoyl group .
The molecule <smiles>OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O</smiles> is A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has the role of antioxidant. It has the role of cofactor. It has the role of water-soluble vitamin (role). It has the role of anti-inflammatory agent. It is a conjugate acid of pyrroloquinoline quinone(3-). It is also related to or classified as orthoquinones, pyrroloquinoline cofactor, tricarboxylic acid.
The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)O</smiles> is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-).
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as HETE anion.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(N(C1=O)CCCC[C@@H](C(=O)O)N)C)C/C=C\\CCCC(=O)O)O</smiles> is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is 1beta,6alpha-dihydroxy-4(14)-eudesmene. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C1=CC(=O)OC1CC(=O)O</smiles> is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.