mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)c1cnccn1</smiles> is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has the role of antitubercular agent. It has the role of drug metabolite. It is a conjugate acid of pyrazine-2-carboxylate. It is also related to or classified as pyrazinecarboxylic acid.
The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as organobromine compound . It is also related to or classified as benzoic acids, cyclic ether, dibenzooxepine.
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(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group  at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as diterpenoid . It is also related to or classified as organobromine compound . It is also related to or classified as benzoic acids, cyclic ether, dibenzooxepine.
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(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC([O-])=O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O</smiles> is A 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the  D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has the role of metabolite. It has the role of antifungal agent. It has the role of anti-HIV-1 agent.  It is also related to or classified as oligopeptide . It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as lactone . It is also related to or classified as guanidines.
The molecule <smiles>[H]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> is A phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is Calanolide F. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>[NH3+]CCc1ccc([O-])c(c1)N(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(O)c2C(=O)C(C)C(C)O</smiles> is Calanolide E2 (diastereoisomer of calanolide E1). It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>O1C[C@@H](O)[C@H](O)C1=O</smiles> is A butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer).  It is also related to or classified as diol . It is also related to or classified as butan-4-olide.
The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is corticosterone. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid, corticosteroid.
The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. Its functional parent is trans-caffeic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as catechols . It is also related to or classified as cinnamate ester, quercetin O-glucoside.
The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of  Putoria calabrica and exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as beta-D-glucoside . It is also related to or classified as quercetin O-glucoside.
The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A quinate that is the conjugate base of (-)-quinic acid. It has the role of plant metabolite. It is also related to or classified as quinate.
The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c12</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. Its functional parent is 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of 8-oxo-dAMP(2-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxylic group of cis-caffeic acid with the hydroxy group of lupeol (the 3beta stereoisomer). It is isolated from the fruits of Bruguiera parviflora and exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is cis-caffeic acid. Its functional parent is lupeol.  It is also related to or classified as catechols . It is also related to or classified as pentacyclic triterpenoid, cinnamate ester.
The molecule <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@@H](O)C3)=O</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. Its functional parent is dADP. It is a conjugate acid of 8-oxo-dADP(3-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is an all-trans-polyprenyl diphosphate composed from eight isoprenyl units. It has the role of Escherichia coli metabolite. It is a conjugate acid of all-trans-octaprenyl diphosphate(3-). It is also related to or classified as octaprenyl diphosphate . It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>COC(=O)COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is glycolic acid. It is also related to or classified as methyl ester . It is also related to or classified as catechols . It is also related to or classified as cinnamate ester.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>[H][C@@]12[C@H](C)[C@@H](O)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> is A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent. It has the role of coral metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether, cyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide, glycosylglucose derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O</smiles> is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosaccharide sulfate.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)OP(=O)(O)O)O</smiles> is a cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has a role as a signalling molecule, a calcium channel agonist and a metabolite. It is a nucleotide-sugar and a cyclic purine nucleotide. It derives from a cyclic ADP-ribose. It is a conjugate acid of a 2'-phospho-cyclic ADP-ribose(3-).
The molecule <smiles>C1=CC(=CC=C1C(=O)NN)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. It derives from a benzohydrazide.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as linoleoyl. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid and an oleic acid.
The molecule <smiles>CC1=NSC(=C1)NC(=O)NC2=CC3=C(C=C2)N(C=C3)C</smiles> is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles.
The molecule <smiles>[H][C@@]12CC[C@@]34O[C@@]([H])(O1)[C@@H](C)[C@@]2([H])[C@]3(C)[C@@H](C)CC=C4</smiles> is A  sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as sesquiterpenoid, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an alpha-D-Glcp-(1->3)-L-Rhap in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has the role of epitope. It is also related to or classified as alpha-D-Glcp-(1->3)-L-Rhap .
The molecule <smiles>C([C@@H](C(=O)[O-])OP(=O)([O-])[O-])S(=O)(=O)[O-]</smiles> is a quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. It derives from a (R)-lactate. It is a conjugate base of a (2R)-O-phospho-3-sulfolactic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a glycosylxylose and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a D-xylopyranose.
The molecule <smiles>CC[C@@](C)(C(=O)C(=O)[O-])O</smiles> is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoate.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate.
The molecule <smiles>CCCC(C)CC</smiles> is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.
The molecule <smiles>OC(=O)[C@H](CC(O)=O)C</smiles> is A 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is a conjugate acid of (2S)-methylsuccinate(2-). It is also related to or classified as 2-methylbutanedioic acid .
The molecule <smiles>[H]OCl(=O)(=O)=O</smiles> is perchloric acid. It is a conjugate acid of perchlorate. It is also related to or classified as chlorine oxoacid.
The molecule <smiles>C1=C(NC(=N1)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=[NH+]C(=CC=C1)C#CC2=CC=CC=C2</smiles> is a pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a wax ester resulting from the formal condensation of both the hydroxy groups of hexadecane-1,2-diol with two molecules of palmitic acid. It is a hexadecanoate ester and a wax ester. It derives from a hexadecanoic acid and a 1,2-hexadecanediol.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]</smiles> is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It is a cephalosporin and an organic sodium salt. It contains a cephapirin(1-).
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)\C=C\[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A  steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from   Symplocos lancifolia. It has the role of metabolite. Its functional parent is stigmasterol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phytosterols, steroid saponin, monosaccharide derivative.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a quercetin O-glucoside, a disaccharide derivative and a tetrahydroxyflavone.
The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(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 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 a role as an antineoplastic agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.