mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of prodrug. It has the role of vasoconstrictor agent. Its functional parent is glycinamide. Its functional parent is deglymidodrine.   It is also related to or classified as secondary alcohol . It is also related to or classified as amino acid amide, aromatic ether.
The molecule <smiles>CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It derives from a myo-inositol. It is a conjugate acid of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-).
The molecule <smiles>CCO[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]2O</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 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>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. Its functional parent is glutaryl-CoA. Its functional parent is 2-hydroxyglutaric acid. It is a conjugate acid of 2-hydroxyglutaryl-CoA(5-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C</smiles> is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group.
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]2O</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 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=1(C(=C(Cl)C=CC1)C2N(C(C(S2)C)=O)C3=NC=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-5-methyl-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>C(CON)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It derives from a L-homoserine. It is a tautomer of a L-canaline zwitterion.
The molecule <smiles>CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=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 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>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is Geldanamycin B. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C\C1=C2\N\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](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 three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of precorrin-3A(7-). It is also related to or classified as precorrin.
The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]3[C@H](C[C@H](CC3=O)O)C</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an azaphilone, an organic heterobicyclic compound, an enone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=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>CC(C=O)C(O)=O</smiles> is the 2-methyl-3-oxo derivative of propanoic acid. Its functional parent is propionic acid. It is a conjugate acid of 2-methyl-3-oxopropanoate. It is also related to or classified as aldehyde . It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O</smiles> is A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has the role of cofactor. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as phylloquinones, vitamin K.
The molecule <smiles>C[C@@H](CN)C(=O)O</smiles> is a beta-amino acid and a 3-aminoisobutyric acid. It has a role as a human metabolite. It is a conjugate acid of a (S)-3-aminoisobutyrate. It is an enantiomer of a (R)-3-aminoisobutyric acid. It is a tautomer of a (S)-3-aminoisobutyric acid zwitterion.
The molecule <smiles>C[C@@H]1C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A pseudoguaianolide 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=C1N2C3=C(C=CC=C3)[C@@](C2=NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> is Aspertryptanthrin B. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite. It is a steroid lactone, a cardenolide glycoside and a hydroxy steroid. It derives from a sarmentologenin.
The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is rel-(7S,8S,7'R,8'R)-3,3',4,4',5,5'-hexamethoxy-7.O.7',8.8'-lignan. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>COC1=CC=CC=C1I</smiles> is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate.
The molecule <smiles>COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylene-dioxy-5,5'-dimethoxy-7,7'-epoxylignan. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC</smiles> is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite.
The molecule <smiles>COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is rel-(7R,8R,7'R,8'R)-3',4'-methylenedioxy-3,4,5,5'-tetramethoxy-7,7'-epoxylignan. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)O)O</smiles> is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Spirobrocazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(C(=O)CCC1(C)C)CO</smiles> is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is 6beta-hydroxystigmast-4-en-3-one. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones.
The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O</smiles> is tsangin C. It has the role of metabolite. It is also related to or classified as trihydroxybenzoic acid.
The molecule <smiles>CC(C(=O)CCCCCC(=O)[O-])N</smiles> is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.
The molecule <smiles>CC1=C(C=C(C(=C1C)C(=O)O)O)[O-]</smiles> is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid.
The molecule <smiles>Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> is the hydrochloride salt of midazolam. It has the role of anxiolytic drug. It has the role of central nervous system depressant. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of sedative. It has the role of general anaesthetic. It has the role of muscle relaxant. It has the role of apoptosis inducer. It has the role of GABAA receptor agonist. It is also related to or classified as imidazobenzodiazepine, hydrochloride.
The molecule <smiles>Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1</smiles> is an  aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-). It is also related to or classified as aminopyrimidine, alkyl diphosphate.
The molecule <smiles>C1=NNC(=N1)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid.
The molecule <smiles>COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is beilschminol A, rel-. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1</smiles> is Fluo-3. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-).
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C</smiles> is endiandramide B, rel-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC(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 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has the role of mouse metabolite. Its functional parent is butyryl-CoA. It is a conjugate acid of 2-methylacetoacetyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC=3OC=CC3)Cl</smiles> is 4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(2-furanylmethyl)-. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.
The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\C=C\C(O)=O</smiles> is endiandric acid L, rel-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C(=C/C(=C(\\C(=O)[O-])/N)/C(=O)[O-])\\C=O</smiles> is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O</smiles> is endiandric acid K, rel-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC=C(C)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 tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H]C(C)=C(C)C(O)=O</smiles> is A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. It has the role of metabolite. Its functional parent is 2-butenoic acid.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, methyl-branched fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[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)[NH3+]</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H]</smiles> is endiandramide A. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[H]C(=O)C(C)CC</smiles> is A methylbutanal in which the methyl substituent is at position 2. It has the role of volatile oil component. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite.  It is also related to or classified as 2-methyl-branched fatty aldehyde . It is also related to or classified as methylbutanal.
The molecule <smiles>CC1=C[C@H]2C3=C(C=CC(=C3)O)O[C@@]4(C1)[C@@]2(C(=O)C=CC4=O)CC=C(C)C</smiles> is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> is tsangibeilin B, rel-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CSc1nc(N)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has the role of antifouling biocide. It has the role of marine xenobiotic metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as diamino-1,3,5-triazine.
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is methyl 13-sophorosyloxydocosanoate. It is also related to or classified as sophoroside . It is also related to or classified as methyl ester . It is also related to or classified as sophorolipid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-).
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> is tsangibeilin A, rac-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>[O-]C(=O)CCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has the role of human metabolite.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as glutarate.
The molecule <smiles>C1CC([NH2+]C1)C(=O)O</smiles> is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> is Operculinoside D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(N)COc1c(C)cccc1C</smiles> is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has the role of anti-arrhythmia drug. It is also related to or classified as aromatic ether, primary amino compound.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C\\C=C\\C1C(O1)CCCCCC(=O)[O-])O</smiles> is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid.