mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of precorrin-5(8-). It is a conjugate acid of precorrin-5(7-). It is also related to or classified as precorrin.
The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine hydrochloride (anhydrous).
The molecule <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](CC(C)=C12)OC(=O)C3=C</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. 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 gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>OC(CCC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is glutaric acid. It is a conjugate acid of 2-hydroxyglutarate. It is a conjugate acid of 2-hydroxyglutarate(1-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. Its functional parent is phytanoyl-CoA. Its functional parent is 2-hydroxyphytanic acid. It is a conjugate acid of 2-hydroxyphytanoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as multi-methyl-branched fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid.
The molecule <smiles>CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. 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 gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>Oc1ccccn1</smiles> is A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has the role of plant metabolite. It is also related to or classified as monohydroxypyridine.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is an L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. It is an ethyl ester and a L-tyrosyl ester.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has the role of Escherichia coli metabolite. It is a conjugate acid of precorrin-2(7-). It is also related to or classified as precorrin, isobacteriochlorins.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C=O)O</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@H](CC2=C)OC(=O)C1=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a methyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. 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 gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of precorrin-6X(8-). It is a conjugate acid of precorrin-6A(7-). It is also related to or classified as precorrin.
The molecule <smiles>Oc1ccccc1I</smiles> is 2-iodophenol. It is also related to or classified as iodophenol . It is also related to or classified as 2-halophenol .
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
The molecule <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C</smiles> is A sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent. 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 gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>O=C1OC(C=2[C@@H]3O[C@]45[C@H](C)OC([C@@]65[C@@]([C@@](C2C1)(C(=O)C)C[C@](C4=O)(C)C6=C)(C)C3)=O)(C)C</smiles> is Dhilirolide L. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)C(=O)[O-])[O-]</smiles> is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
The molecule <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O</smiles> is A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, pseudoguaianolide.
The molecule <smiles>C(C[C@@H]([C@@H](/C=C/C=C/C=C\\CC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O</smiles> is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3.
The molecule <smiles>CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C=C(C)[C@H]2CC[C@@](C)(O)[C@H]12</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. 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 gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O</smiles> is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>COc1ccccc1I</smiles> is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2.  It is also related to or classified as organoiodine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C(C4=C(C=C(C=C4[O-])O)C(=O)C3=O)[O-])O)O</smiles> is a flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,3'-biflaviolin 2,2'-diolate.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>CC(C)C(\C(O)=O)=C\C(O)=O</smiles> is the 2-isopropyl derivative of maleic acid. It has the role of Escherichia coli metabolite. Its functional parent is maleic acid. It is a conjugate acid of 2-isopropylmaleate(2-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O</smiles> is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-).
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N</smiles> is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
The molecule <smiles>CCCC(C)CC(=C)C</smiles> is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has a role as a human metabolite and an animal metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a heptane.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of immunomodulator. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>OCCP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O</smiles> is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).
The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has a role as a radioopaque medium. It contains an amidotrizoic acid anion and a N-methylglucamine.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A  sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits  anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of homocitric acid. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organic phosphoramidate anion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate.
The molecule <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@H]1C(C)=C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> is A guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as diol .   It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid.
The molecule <smiles>CC1=C(C=C(OC1=O)/C=C/C(=O)C)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.
The molecule <smiles>C[C@]1(O)CC=C2[C@H]1C[C@H]1[C@H](C[C@@]2(C)O)OC(=O)C1=C</smiles> is A guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. 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 gamma-lactone . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid.
The molecule <smiles>C1c2ccccc2Sc2ccccc12</smiles> is A thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom. It is also related to or classified as thioxanthene .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A alpha-D-Galp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>CCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@H]2O)OC1=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, pseudoguaianolide.
The molecule <smiles>[O-]C(=O)CC(=O)\C=C/C([O-])=O</smiles> is A 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is also related to or classified as 4-oxohex-2-enedioate .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N</smiles> is a fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of a DSGEGDFLAEGGGVR(3-).
The molecule <smiles>CO[C@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as ether .  It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, pseudoguaianolide.
The molecule <smiles>OS(=O)(=O)CCS</smiles> is an organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur. It has the role of coenzyme. It is a conjugate acid of coenzyme M(1-). It is also related to or classified as thiol . It is also related to or classified as organosulfonic acid .
The molecule <smiles>[205Tl]</smiles> is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium.
The molecule <smiles>CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as ether .  It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, pseudoguaianolide.
The molecule <smiles>CC(C)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine.