mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A  N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has the role of metabolite. It is a conjugate acid of N-acetyl-L-tryptophanate. It is also related to or classified as N-acetyl-L-amino acid, L-tryptophan derivative.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-sinapoyloxypalmitic acid.
The molecule <smiles>[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12</smiles> is imipramine hydrochloride. It has the role of antidepressant. It is also related to or classified as hydrochloride.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of one L-cysteine and three L-methionine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine and a L-methionine.
The molecule <smiles>COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N</smiles> is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a pyrazolopyridine, a member of piperidones, a lactam and an aromatic ether.
The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the L-enantiomer of tryptophanate. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as tryptophanate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@](CC[C@]([C@@]3([C@]1([C@](CC3)(C(C)C)[H])[H])C)(O2)O)(C)O)[H]</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. 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 lactol . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has a role as a plant metabolite. It is a tertiary amino compound, a member of phenols, an aromatic ether, a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
The molecule <smiles>C1=CC=CC=C1C(CC)[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of 1-phenylpropan-1-amine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(=O)NCCCC[NH2+]CCC[NH3+]</smiles> is the dication of N(8)-acetylspermidine. It has a role as a human metabolite. It is a conjugate acid of a N(8)-acetylspermidine.
The molecule <smiles>CC(C(O)=O)C(=O)C(O)=O</smiles> is 2-methyl-3-oxosuccinic acid. Its functional parent is succinic acid. It is a conjugate acid of 2-methyl-3-oxosuccinate(2-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>[C@H](C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is L-tryptophanate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O</smiles> is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of antifungal agent. It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It has the role of apoptosis inducer. It has the role of fungal metabolite. It is also related to or classified as sphingoid . It is also related to or classified as hydroxy monocarboxylic acid, alpha-amino fatty acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O</smiles> is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O</smiles> is a phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has a role as a plant metabolite. It is a polyphenol, a secondary amino compound, a phenethylamine alkaloid and a member of guaiacols. It derives from a norbelladine. It is a conjugate base of a 4'-O-methylnorbelladine(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose.
The molecule <smiles>C[As](=O)(O)[O-]</smiles> is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-).
The molecule <smiles>CC(C)=CCOc1c2occc2cc2ccc(=O)oc12</smiles> is A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has the role of metabolite. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as psoralens.
The molecule <smiles>C[C@H]1C[C@@H](C=C2[C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)O)C)C)O</smiles> is a sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a sesquiterpenoid, a cyclic ether, a diol and an organic heterotricyclic compound.
The molecule <smiles>[C@H]1(COC(=O)CCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-octanoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is 1-octanoyl-sn-glycero-3-phosphocholine zwitterion. Its functional parent is octanoate. It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](C(=O)O)N)SC[C@@H](C(=O)O)N</smiles> is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is a lanthionine, a L-cysteine derivative and a D-cysteine derivative.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O</smiles> is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It derives from a bradykinin.
The molecule <smiles>CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> is loxapine. It has the role of antipsychotic agent. It has the role of dopaminergic antagonist. It is also related to or classified as dibenzooxazepine.
The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol. It has a role as an antimicrobial agent and an antiseptic drug. It is an aromatic ether, a member of guanidines and a polyether. It derives from a hexane-1,6-diol.
The molecule <smiles>OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O</smiles> is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid. Its functional parent is butyric acid. It is also related to or classified as monocarboxylic acid, C-nitro compound, 1,2,4-oxadiazole.
The molecule <smiles>C=1N=C(C=NC1)NC(CNC(C=2C=CC=CC2N3C=CC=N3)C)=O</smiles> is A member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is also related to or classified as secondary carboxamide . It is also related to or classified as glycine derivative, pyrazoles, pyrazines, secondary amino compound.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC=4OCOC4C=C3</smiles> is 2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.
The molecule <smiles>C1[C@H](O[C@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO</smiles> is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O</smiles> is a hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has a role as a fungal metabolite. It is a hydroxypiperidine and a triol.
The molecule <smiles>C=1C(=CC(=C(C1O)C(CCCCC)=O)O)O</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has the role of plant metabolite. It is also related to or classified as 2-acylphloroglucinol .
The molecule <smiles>OC1CN(CC=2C1=CC=CC2)C(=O)C=3C=C(CCC(C)(C)O)C=CC3</smiles> is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine  is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is also related to or classified as tertiary carboxamide .   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 benzamides, isoquinolinol.
The molecule <smiles>OCP(O)(O)=O</smiles> is A phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has the role of EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. Its functional parent is phosphonic acid. It is a conjugate acid of hydroxymethylphosphonate(1-). It is also related to or classified as phosphonic acids, one-carbon compound.
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)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a branched alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> is hydrocortamate. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. Its functional parent is cortisone. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, glycinyl ester.
The molecule <smiles>C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline.
The molecule <smiles>Fc1ccccc1</smiles> is the simplest member of the class of  monofluorobenzenes that is benzene carrying a single fluoro substituent. It is also related to or classified as monofluorobenzenes .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C2CC1C3(C(C2)O3)C)C</smiles> is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=C3C=CC(=C4)O)O</smiles> is a 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has a role as a human urinary metabolite. It is a 6alpha-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid and a secondary alcohol. It derives from an estrone.
The molecule <smiles>C=1(C(=CC=CC1)CNC(CNCC(O)C=2C(=CC=CC2)Cl)=O)F</smiles> is A secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is also related to or classified as secondary carboxamide . It is also related to or classified as secondary alcohol .  It is also related to or classified as monofluorobenzene . It is also related to or classified as secondary amino compound, monochlorobenzenes.
The molecule <smiles>CC(C)CCCCC(=O)C1[C@@H](COC1=O)COP(=O)(O)O</smiles> is a butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is a monoalkyl phosphate, a butan-4-olide and a beta-ketoester. It is a conjugate acid of a [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-).
The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=CN4CCC[C@H]4C(=O)N3</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
The molecule <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is also related to or classified as nucleotide-sugar oxoanion, peptide anion.
The molecule <smiles>C[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-D-alanine.
The molecule <smiles>CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O</smiles> is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has a role as a mouse metabolite and a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound and an organic hydroxy compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-leucine and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-aspartic acid.
The molecule <smiles>COc1cc(cc(C\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)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has the role of human metabolite. Its functional parent is 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of 3-decaprenyl-4-hydroxy-5-methoxybenzoate.   It is also related to or classified as phenols . It is also related to or classified as methoxybenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>OCc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has the role of xenobiotic metabolite. It is also related to or classified as benzyl alcohols, C-nitro compound.
The molecule <smiles>C=1C2=C(C=CC1)C(=CN2)CCNCCSSCCNCCC3=CNC=4C3=CC=CC4</smiles> is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish.  It is also related to or classified as organic disulfide . It is also related to or classified as indoles, secondary amino compound.
The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNC(N)=N)cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C(=O)NCCCCNC(N)=N</smiles> is A member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has the role of metabolite. Its functional parent is p-coumaroylagmatine. Its functional parent is feruloylagmatine.  It is also related to or classified as phenols . It is also related to or classified as guanidines, benzofurans, aromatic ether, dicarboxylic acid diamide.
The molecule <smiles>CC1CCC2[C@@](C1C)(CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C</smiles> is a hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids.