mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3N2C(=N1)NC(=C3C(=O)OCCCCCCCCCC4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C</smiles> is a carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.
The molecule <smiles>O1C=2C(CCC(O)(C)C)=C(OC)C=CC2C=CC1=O</smiles> is A member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. 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 coumarins, aromatic ether.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC(=O)N)CO)O</smiles> is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.
The molecule <smiles>CC(=O)\C=C\C=C(/C)CCC=C(C)C</smiles> is A terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has the role of fragrance. Its functional parent is beta-ionone. It is also related to or classified as terpene ketone.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O</smiles> is A  tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from  Macaranga bicolor. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>C(CC[NH3+])CC=O</smiles> is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.
The molecule <smiles>CC(=O)CC\C=C(/C)CCC=C(C)C</smiles> is A monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including  Nelumbo nucifera. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as monoterpene ketone.
The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has the role of xenobiotic. It has the role of plant metabolite. It has the role of human urinary metabolite.      It is also related to or classified as polyether . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, aromatic ether, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.
The molecule <smiles>O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O</smiles> is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. Its functional parent is dipicolinic acid. It is a conjugate acid of (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite. It has the role of breast cancer resistance protein inhibitor. Its functional parent is (2S)-flavanone. It is also related to or classified as tetrahydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.
The molecule <smiles>[H]C(=NNC(N)=N)c1ccc(cc1)C([H])=NNC(N)=N</smiles> is A guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine. It is also related to or classified as guanidines.
The molecule <smiles>C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O</smiles> is Morphine N-oxide. It is also related to or classified as tertiary amine oxide . It is also related to or classified as morphinane alkaloid.
The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)(C[C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])[H]</smiles> is A diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. 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 diterpene alkaloid, triol, bridged compound, organic heteropolycyclic compound, diether, tertiary amino compound.
The molecule <smiles>C1=CC=C(C(=C1)C[C@H](C(=O)O)N)O</smiles> is a 2-hydroxyphenylalanine that has D-configuration. It has a role as a human metabolite. It is an enantiomer of a L-o-tyrosine.
The molecule <smiles>CCOC(=O)C1(CC1)CC=C</smiles> is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.
The molecule <smiles>Cl.Cl.[H]C(=NN=C(N)N)c1ccc(cc1)C([H])=NN=C(N)N</smiles> is the hydrochloride salt of N,N'-(p-xylylidene)bis(aminoguanidine) [ratio HCl : N,N'-(p-xylylidene)bis(aminoguanidine) = 2:1]. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is lanosteryl palmitoleate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as lanosteryl ester .
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7,  3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)C)(C)C</smiles> is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as furanocoumarin.
The molecule <smiles>CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).
The molecule <smiles>CCCC(C)CCC</smiles> is A branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has the role of plant metabolite. It is also related to or classified as alkane .
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite. It has the role of breast cancer resistance protein inhibitor. Its functional parent is hesperetin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>CC(=O)CO</smiles> is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.
The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is an enal that is the 9-cis-isomer of 10'-apo-beta-carotenal. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCCCC</smiles> is A glucosylceramide found in Penicillium commune. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide . It is also related to or classified as beta-D-glucoside .
The molecule <smiles>OC(=O)[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)CCCCNC(=O)C2=C(O)C(O)=CC=C2</smiles> is N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the tetrasodium salt of zilucoplan. It is a complement component 5 inhibitor approved for the treatment of generalized myasthenia gravis in adult patients who are anti-acetylcholine receptor antibody positive. It has the role of complement component 5 inhibitor. It has the role of immunosuppressive agent. It is also related to or classified as organic sodium salt.
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.
The molecule <smiles>CC(\C=C\C=O)=C/C=C/O</smiles> is A hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is also related to or classified as hydroxyaldehyde . It is also related to or classified as enal .
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite. It is also related to or classified as 6-oxo steroid, ergostanoid, 3-oxo Delta(7)-steroid.
The molecule <smiles>O(C(=O)C1(C(C1)C=C)C(OCC2=CC=CC=C2)=O)CC3=CC=CC=C3</smiles> is Dibenzyl 2-vinyl-1,1-cyclopropanedicarboxylate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>CC(C)C(C(=O)O)O</smiles> is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.
The molecule <smiles>CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has the role of biological pigment. It is also related to or classified as carotenoid .
The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)c(O)c1OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antineoplastic agent. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as catechols .     It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>CN1C(=CC=NC1=O)N</smiles> is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.
The molecule <smiles>COC(=O)C1=CC=CC(O)=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 3-hydroxybenzoic acid with methanol. It has the role of antibacterial agent. Its functional parent is 3-hydroxybenzoic acid. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)CN</smiles> is A bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. Its functional parent is sphinganine.  It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol.
The molecule <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@@H]1CC2=C(COC(\C=C\C)=C2)C(=O)[C@]1(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as catechols .     It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>CCCC(=O)C</smiles> is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone.
The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C/C(=N\\O)/C(=O)NCCC4=C(C(=C(C=C4)OC5=C(C=CC1=C5)Br)O)Br)C=C3Br)Br</smiles> is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CN</smiles> is A sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. Its functional parent is 3-dehydrosphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)cc1O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of Penicillium metabolite. Its functional parent is o-orsellinic acid. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as tertiary alcohol . It is also related to or classified as resorcinols, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. Its functional parent is CDP-ethanolamine. It is a conjugate acid of CDP-N-methylethanolamine(1-). It is also related to or classified as nucleotide-(amino alcohol)s, phosphoethanolamine.
The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)C(=O)N</smiles> is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine.
The molecule <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@]1([H])SC[C@H](N1C)C(O)=O</smiles> is A pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens. It is also related to or classified as pyochelin .
The molecule <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@]1(C)[C@H](O)CC2=C(COC(\C=C\C)=C2)C1=O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of Penicillium metabolite. It is also related to or classified as catechols . It is also related to or classified as aromatic ether, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has the role of antiinfective agent. It is also related to or classified as echinocandin.
The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I</smiles> is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.
The molecule <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@@]1([H])SC[C@H](N1C)C(O)=O</smiles> is A pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens. It is also related to or classified as pyochelin .
The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite. It is also related to or classified as catechols . It is also related to or classified as aromatic ether, benzoate ester, isochromenes, azaphilone.
The molecule <smiles>CC(C)(C)N(C=C1C=CC(=O)C=C1)O</smiles> is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols.
The molecule <smiles>CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C</smiles> is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.