mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> is 4'-Methylliquiritigenin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3</smiles> is A sesquiterpene lactone with formula C15H20O8. It is a neurotoxic natural product found in plants of the family Illiciaceae. It has the role of phytogenic insecticide. It has the role of neurotoxin. It has the role of GABA antagonist. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .   It is also related to or classified as secondary alcohol . It is also related to or classified as tetrol, spiro compound, bridged compound, sesquiterpene lactone, organic heterotetracyclic compound.
The molecule <smiles>CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 19-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an (omega-1)-hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 19-HEPE.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has the role of metabolite. It has the role of radical scavenger. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor. It is also related to or classified as hydroxyflavone, ring assembly, biflavonoid.
The molecule <smiles>O[C@@H]1CCCC2=C(C(O)=CC(OC)=C2)C(O[C@H](CC=CC(=O)[C@H]1O)C)=O</smiles> is 2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. It derives from a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
The molecule <smiles>[H]N([H])[O]</smiles> is the parent compound of the aminoxyl group of radicals. It is also related to or classified as inorganic radical, reactive nitrogen species.
The molecule <smiles>CCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxytetradecanoyl as the acyl substituent. It has a role as a metabolite. It is an ammonium betaine, a carboxylic ester and an O-(hydroxymyristoyl)carnitine. It derives from a carnitine.
The molecule <smiles>[O-]C(=O)c1cccc2ccccc12</smiles> is A naphthoate that is the conjugate base of 1-naphthoic acid. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>CCCCCCCC(=O)OC[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)O[C@H](CO)C(=O)O)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative, a glycoside and an O-acyl carbohydrate. It derives from a D-glyceric acid and an octanoic acid. It is a conjugate acid of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
The molecule <smiles>C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C</smiles> is 3-oxoisoheptadecanoate(1-). It is also related to or classified as 3-oxo fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)[O-])(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside.
The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1COC(=O)C</smiles> is Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=CC(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a gluconapin. It is a conjugate acid of a xi-progoitrin(1-).
The molecule <smiles>CC(OC1=CC(\C=C2/SC(=S)N(CC(O)=O)C2=O)=CC=C1OCCC1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one in which the hydrogens at positions 3 and 5 are replaced by carboxymethyl and 3-(1-phenylethoxy)-4-(2-phenylethoxy)benzylidene groups, respectively. It is an inhibitor of protein mannosyl transferase 1 (PMT1) and blocks protein O-mannosylation. It has the role of EC 2.4.1.109 (dolichyl-phosphate-mannose-protein mannosyltransferase) inhibitor. It has the role of antifungal agent. It is also related to or classified as monocarboxylic acid, aromatic ether, thiazolidinone.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C(=C(OC)C2)OC)C</smiles> is 5-hydroxy-7,8-dimethoxyflavanone 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA.
The molecule <smiles>CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is bacteriochlorophyll a. It is a conjugate acid of bacteriochlorophyll a(1-). It is also related to or classified as methyl ester . It is also related to or classified as bacteriochlorophyll .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A sulfated branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[3-O-sulfo-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol.
The molecule <smiles>[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> is A doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CC1=CCC(C=C1)C(C)C</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.
The molecule <smiles>CCN1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A disaccharide derivative that consists of  diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant. It has the role of anti-inflammatory agent. Its functional parent is diosmetin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as rutinoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavanone, disaccharide derivative.
The molecule <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCC)C)C)O)C</smiles> is Mycolipanolic acid (C24). It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3</smiles> is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide.
The molecule <smiles>O(C1C2(C(C3(C(C(C(O)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> is [1-(Furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5</smiles> is a member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has a role as a fluorochrome and a photosensitizing agent.
The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of two isoprenoid units. It is also related to or classified as ubiquinones .
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is also related to or classified as ribonucleoside triphosphate oxoanion.
The molecule <smiles>[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-]</smiles> is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has a role as a poison. It contains a molybdate.
The molecule <smiles>O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](O)C)C)[H])C</smiles> is (1R,5R,6S,11S,12R,14R)-22-[(1S)-1-Hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C)O)C</smiles> is Mycolipanolic acid (C27). It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CC(CCCCCCCCCC(CC([O-])=O)=O)C</smiles> is 3-oxoisopentadecanoate(1-). It is also related to or classified as 3-oxo fatty acid anion . It is also related to or classified as branched-chain fatty acid anion.
The molecule <smiles>CC1=CC[C@H](CC1=O)C(C)C</smiles> is a dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has a role as an allergen.
The molecule <smiles>CC(C)(C)CC(=O)O</smiles> is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.
The molecule <smiles>[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CC[C@H]([C@H]1OC)OC(=O)/C=C/C2=CC=C(C=C2)OC)C=O</smiles> is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.
The molecule <smiles>[Cl-].CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is an organic chloride salt of thiamine(1+) diphosphate. It is also related to or classified as vitamin B1, organic chloride salt.
The molecule <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(OC)C)C</smiles> is A diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has the role of bacterial metabolite. Its functional parent is (+)-kolavelool.  It is also related to or classified as diterpenoid . It is also related to or classified as ether . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C(/C=C/CCCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid.
The molecule <smiles>[O-]O[C]=O</smiles> is (dioxido)oxidocarbonate(.1-). It is also related to or classified as carbon oxoanion, organic radical anion.
The molecule <smiles>CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It contains a flecainide(1+).
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 4' and 6' respectively. It has a role as a plant metabolite and an antifungal agent. It derives from a trans-chalcone.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C6C(=C5)C=7[C@](C6)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> is Janthitrem C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41193. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O</smiles> is A dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has the role of geroprotector. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of neuroprotective agent. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of carnosinate. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C)C</smiles> is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and an aromatic ketone. It derives from a filicinic acid.
The molecule <smiles>C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)C</smiles> is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzamides obtained by the formal condensation of the amino group of 4-nitroanthranilic acid with the carboxy group of benzoic acid. It is a nitrobenzoic acid and a member of benzamides. It derives from a 4-nitroanthranilic acid and a benzoic acid.
The molecule <smiles>C(CS)[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is a L-alpha-amino acid anion and a homocysteinate. It is a conjugate base of a L-homocysteine.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-glutamine.
The molecule <smiles>O=C1CCCC(=O)O1</smiles> is A cyclic dicarboxylic anhydride that is oxane which carries oxo groups at positions 2 and 6. It is used as an intermediate in the production of pharmaceuticals, corrosion inhibitors, and polymers (E.g. epoxy polyesters). Its functional parent is glutaric acid. It is also related to or classified as cyclic dicarboxylic anhydride, oxanes.
The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO</smiles> is A geranylgeraniol in which all double bonds have Z- (cis-) geometry. It is also related to or classified as geranylgeraniol .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O2)[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate.
The molecule <smiles>O=C1N(CCCC1)C(=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2</smiles> is 1-[(2E)-3-(3,4,5-Trimethoxyphenyl)prop-2-enoyl]piperidin-2-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>OC1C(C(O)=C(C1=O)C(=O)CC(C)C)CC=C(C)C</smiles> is Humulinic acid A. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C1C(=NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O)C(=O)O</smiles> is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> is A penicillinate anion formed by loss of a proton from the carboxy function of benzylpenicilloyl-butylamine. It is also related to or classified as penicillinate anion .
The molecule <smiles>CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O</smiles> is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of an aklaviketone(1-).
The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C17 analogue of sphingosine.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)O)C(C=O)C(=O)O</smiles> is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-).
The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)CO</smiles> is Chrysoeriol 7-(3''-Z-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. It derives from a 5'-xanthylic acid.