mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC(O)=C6C5OC(=CC6=O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is a conjugate base of an oscr#23-CoA.
The molecule <smiles>O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2</smiles> is A fluorene derivative obtained by formal dihydroxylation across the 3,4-position of fluorene (the 3S,4R-diastereomer). It is also related to or classified as fluorenes.
The molecule <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4[O-])C)C6=C(C([O-])=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> is A phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC(=O)C(=O)C1=CC=CC=C1</smiles> is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It derives from a phenylglyoxylic acid.
The molecule <smiles>C1=CC(=NC=C1C(=O)N)N</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has a role as a teratogenic agent, an antimetabolite and an EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. It is an aminopyridine, a primary amino compound and a monocarboxylic acid amide. It derives from a 6-aminonicotinic acid.
The molecule <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4O)C)C6=C(C(O)=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of antimalarial. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is a conjugate acid of aurasperone A(2-). It is also related to or classified as organooxygen heterocyclic antibiotic, polyphenol, aromatic ether, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic, an antidyskinesia agent, a muscarinic antagonist and a oneirogen.
The molecule <smiles>CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O</smiles> is A nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of thiosultap(1-). It is also related to or classified as nereistoxin analogue insecticide.
The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=[NH+]C=C2</smiles> is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(C=C(O3)C)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> is N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(C=C(O6)C)=O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, cyclic hemiketal, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>C[NH+]1CCC[C@H]1C2=CNC(=O)C=C2</smiles> is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-6-hydroxynicotine. It is an enantiomer of a (R)-6-hydroxynicotinium.
The molecule <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O</smiles> is Retapamulin. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>CC(C([O-])=O)C(C)(O)C([O-])=O</smiles> is A 2-hydroxydicarboxylate(2-) resulting from the deprotonation of the two carboxy groups of 2,3-dimethylmalic acid; Major species at pH 7.3. It is also related to or classified as 2-hydroxydicarboxylate(2-) .
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, cyclic hemiketal, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O</smiles> is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone.
The molecule <smiles>C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has the role of antioxidant. It has the role of plant metabolite. It has the role of histological dye. It has the role of food colouring. Its functional parent is gentiobiose. Its functional parent is beta-D-gentiobiosyl crocetin. It is also related to or classified as diterpenoid . It is also related to or classified as diester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCCCCC(=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</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.
The molecule <smiles>OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is an  oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of (1s,4s)-prephenate(2-). It is a conjugate acid of prephenate(2-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>CC[C@@H](C)[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, cyclic hemiketal, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>C[C@@H]1[C@H]2CC[C@@]([C@H]3[C@@H]2[C@H]4[C@@H]1OC(=O)C4=CC3)(C)O</smiles> is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](OC4OC(C(OC5OC(C(OC6OC(C(O)CC6)C)C(C5)O)C)C(C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Rhodilunancin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Clc1ccc(CN2CCSC2=NC#N)cn1</smiles> is A  nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has the role of neonicotinoid insectide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is cyanamide. Its functional parent is 2-chloropyridine. It is also related to or classified as nitrile .  It is also related to or classified as monochloropyridine . It is also related to or classified as thiazolidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=COC(=C1)CCCCCCCCCCCC#CC#CCCCC(=O)O</smiles> is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.
The molecule <smiles>C1N([C@@H](CN([C@@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite. Its functional parent is trans-cinnamic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as alkaloid .   It is also related to or classified as enamide . It is also related to or classified as N-acylpiperazine, N-alkylpiperazine.
The molecule <smiles>C(C(=O)O)I</smiles> is a haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom. It has a role as an alkylating agent. It is an organoiodine compound and a haloacetic acid.
The molecule <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite. Its functional parent is trans-cinnamic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as alkaloid .   It is also related to or classified as enamide . It is also related to or classified as N-acylpiperazine, N-alkylpiperazine.
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl</smiles> is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.
The molecule <smiles>N[C@@H](CCOP(O)(O)=O)C(O)=O</smiles> is the L-enantiomer of O-phosphohomoserine. It has the role of Escherichia coli metabolite. It is a conjugate acid of O-phosphonato-L-homoserine(2-). It is also related to or classified as O-phosphorylhomoserine .
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C=O)/C)/C</smiles> is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.
The molecule <smiles>C\C=C\C=C\C(O)=O</smiles> is A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity. It is a conjugate acid of (E,E)-sorbate. It is also related to or classified as sorbic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
The molecule <smiles>CC1C2C(C(C(O1)OC3C(CO)OC(C(C3O)O)OC4C(CO)OC(C(C4O)O)OC5C(CO)OC(C(C5O)O)OC6C(CO)OC(C(C6O)O)OC7C(CO)OC(C(C7O)O)OC8C(COCCCCS([O-])(=O)=O)OC(C(C8O)O)O2)O)O.[Na+]</smiles> is sulfobutylether-beta-cyclodextrin. It has the role of excipient. It is also related to or classified as organic molecular entity.
The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)CO)N)(O)(=O)=O</smiles> is Decarbamoylgonyautoxin III. It has the role of marine metabolite. It is also related to or classified as paralytic shellfish toxin . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C=1(C(NC=2C=C(C=CC2)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has the role of antihypertensive agent. It has the role of loop diuretic. Its functional parent is 4-aminopyridine.   It is also related to or classified as N-sulfonylurea . It is also related to or classified as aminopyridine, secondary amino compound.
The molecule <smiles>O1C(CC(=O)C2=C1C=CC=C2OC)C3=C(OC)C(OC)=CC=C3</smiles> is 5,2',3'-Trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=C/C)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite. Its functional parent is (2E,4E)-hexa-2,4-dienoic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as alkaloid .   It is also related to or classified as enamide . It is also related to or classified as N-acylpiperazine, N-alkylpiperazine.
The molecule <smiles>CCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a heptanoic acid.
The molecule <smiles>CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O</smiles> is A singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate acid of thiosultap(2-). It is also related to or classified as S-alkyl thiosulfate anion .
The molecule <smiles>C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O</smiles> is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.
The molecule <smiles>O=C(CC[C@H](N)C(O)=O)NCCCC[C@H](N)C(O)=O</smiles> is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is also related to or classified as N(6)-acyl-L-lysine .
The molecule <smiles>C(=C/C(=C(\\C(=O)O)/O)/C(=O)O)\\C=O</smiles> is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate.
The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O</smiles> is a trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds.
The molecule <smiles>COC1=CC(CCC(O)=O)=C(OC)C=C1</smiles> is A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogens at positions 2 and 5 of the phenyl ring are replaced by methoxy groups. It has the role of plant metabolite. Its functional parent is 3-phenylpropionic acid. It is also related to or classified as monocarboxylic acid, dimethoxybenzene.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(CC[C@H]([NH3+])C([O-])=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).
The molecule <smiles>CC(CC(O)=O)C1=CC=CC=C1</smiles> is A monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has the role of antibacterial agent. It has the role of bacterial xenobiotic metabolite. Its functional parent is 3-phenylpropionic acid. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is tetradecanoyl-L-carnitine-d3.  It is also related to or classified as O-tetradecanoyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>OC(C1=CC=C(O)C=C1)CC(O)=O</smiles> is Dihydroxyphenylpropionic acid. It is a conjugate acid of 3-hydroxy-3-(4-hydroxyphenyl)propanoate. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)O</smiles> is A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has the role of antioxidant. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is propionic acid. It is a conjugate acid of dihydroferulate. It is also related to or classified as guaiacols . It is also related to or classified as monocarboxylic acid, phenylpropanoid.
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)NC(=O)C[C@@H](C(=O)O)N)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.
The molecule <smiles>[Na+].[Na+].[O-]C([O-])=O</smiles> is sodium carbonate. It is also related to or classified as organic sodium salt, carbonate salt.
The molecule <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of antioxidant. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as monocarboxylic acid anion .