mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN</smiles> is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate. It is also related to or classified as (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid .
The molecule <smiles>C1CSC1</smiles> is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.
The molecule <smiles>CC(C)(O)[C@@H](O)C([O-])=O</smiles> is (R)-2,3-dihydroxy-3-methylbutanoate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2,3-dihydroxy-3-methylbutanoate .
The molecule <smiles>C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C</smiles> is A (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. Its functional parent is (1S,4R)-1-hydroxylimonen-2-one. It is also related to or classified as (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one .
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O</smiles> is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is also related to or classified as HPODE(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]</smiles> is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone.
The molecule <smiles>COP(N)(=S)Oc1ccccc1C(=O)OC(C)C</smiles> is isocarbophos. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is isopropyl salicylate.   It is also related to or classified as isopropyl ester . It is also related to or classified as organothiophosphate insecticide, salicylates, organic phosphonate, phosphonic ester.
The molecule <smiles>C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C</smiles> is A (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. Its functional parent is (1R,4S)-1-hydroxylimonen-2-one. It is also related to or classified as (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O</smiles> is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.
The molecule <smiles>O[C@H](C=O)C(=O)COP(O)(O)=O</smiles> is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. Its functional parent is L-erythrose. It is also related to or classified as aldehyde . It is also related to or classified as ketoaldose phosphate.
The molecule <smiles>NCCCC(O)=O</smiles> is A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has the role of neurotransmitter. It has the role of signalling molecule. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is butyric acid. It is a conjugate acid of gamma-aminobutyrate. It is also related to or classified as monocarboxylic acid, gamma-amino acid.
The molecule <smiles>O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2</smiles> is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-[4-(cyclohexyloxy)butoxy]phenyl]propoxy]-. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(NC1=CC=CC=C1)NN</smiles> is chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a. It is also related to or classified as ureas.
The molecule <smiles>C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1</smiles> is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.
The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1</smiles> is A 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is also related to or classified as 2-phenylcyclopropan-1-amine .
The molecule <smiles>C[NH+](C)C</smiles> is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is a conjugate acid of trimethylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-]</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=CC=CC=C2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC</smiles> is A naturally occurring norditerpenoid alkaloid that is isolated from several species of Delphinium. It is a highly potent and selective antagonist of alpha7 nicotinic acetylcholine receptors (IC50 = 2 nM). It has the role of phytotoxin. It has the role of nicotinic antagonist. It has the role of plant metabolite.  It is also related to or classified as ether . It is also related to or classified as tertiary alcohol . It is also related to or classified as dicarboximide . It is also related to or classified as diterpene alkaloid, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-), organic molecular entity.
The molecule <smiles>C[N+]1(CCCCC1)CCCS([O-])(=O)=O</smiles> is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. It is also related to or classified as ammonium betaine.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has the role of antimicrobial agent. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of Escherichia coli metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>COP(=O)(OC)OC(Br)C(Cl)(Cl)Br</smiles> is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has the role of acaricide. It has the role of antibacterial agent. It has the role of agrochemical. It has the role of antifungal agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as dialkyl phosphate, organophosphate insecticide.
The molecule <smiles>[C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-).
The molecule <smiles>CCC(O)CC(=O)C(O)=O</smiles> is A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. Its functional parent is hexanoic acid. It is a conjugate acid of 4-hydroxy-2-oxohexanoate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as hydroxy fatty acid, 4-hydroxy monocarboxylic acid, oxo fatty acid.
The molecule <smiles>C(CCCSSCCCC([O-])=O)([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]</smiles> is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has the role of bacterial metabolite. It is a conjugate acid of aurachin B(1-). It is also related to or classified as quinoline N-oxide, heteroaryl hydroxy compound, olefinic compound, A-type aurachin.
The molecule <smiles>C(C([O-])=O)(CO)(CO)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol.
The molecule <smiles>NC(CCO)C(O)=O</smiles> is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has the role of metabolite. It is a conjugate acid of homoserinate. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>SCCCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[K+].[H]C([O-])=O</smiles> is the potassium salt of formic acid. It has the role of buffer. Its functional parent is formic acid. It is also related to or classified as potassium salt, one-carbon compound.
The molecule <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A C21-steroid that is cortisone in which the oxo group at position 20 is replaced by a hydroxy group. It has the role of human urinary metabolite. Its functional parent is cortisone.    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 C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N</smiles> is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside.
The molecule <smiles>OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1</smiles> is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]-. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.
The molecule <smiles>C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O</smiles> is A phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has the role of plant metabolite. Its functional parent is tyramine.  It is also related to or classified as catechols . It is also related to or classified as polyphenol, phenethylamine alkaloid, secondary amino compound.
The molecule <smiles>[Li+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of lithium. It has the role of oxidising agent. It is also related to or classified as lithium salt, inorganic nitrate salt.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide comprising a (2->6), (1->4), (1->3), (1->4), (1->3) sequence of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-).
The molecule <smiles>[O-]C(=O)CC([S-])C([O-])=O</smiles> is thiomalate(3-). Its functional parent is succinate(2-). It is also related to or classified as carboxylic acid trianion.
The molecule <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N</smiles> is A member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has the role of anticoagulant. It has the role of serine protease inhibitor. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as carboxamidine . It is also related to or classified as dicarboxylic acid monoamide, azetidines, secondary amino compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.
The molecule <smiles>C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has the role of plant metabolite.  It is also related to or classified as phenols .      It is also related to or classified as enone . It is also related to or classified as isoquinoline alkaloid, aromatic ether, bridged compound, organic heterotetracyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A coenzyme variant specific to Mycobacterium tuberculosis. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is also related to or classified as oligopeptide . It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O</smiles> is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid.
The molecule <smiles>Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O</smiles> is A member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has the role of protein kinase inhibitor. It is also related to or classified as polyphenol, C-nitro compound, xanthones.
The molecule <smiles>BrC1=C(Br)[C@H](O)[C@H](C1=C)O</smiles> is 3,4-Dibromo-5-methylenecyclopent-3-ene-1,2-diol. It is also related to or classified as alcohol . It is also related to or classified as organobromine compound .
The molecule <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has the role of plant metabolite.  It is also related to or classified as phenols .      It is also related to or classified as enone . It is also related to or classified as isoquinoline alkaloid, aromatic ether, bridged compound, organic heterotetracyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. Its functional parent is coenzyme F420-6. It is also related to or classified as oligopeptide . It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>[C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C[C@@H](CCO)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol.
The molecule <smiles>[NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-chloro-L-tyrosine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A linear tetrasaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked in sequence (1->4), (1->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl</smiles> is A hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC</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 the role of plant metabolite. Its functional parent is norbelladine. It is also related to or classified as guaiacols . It is also related to or classified as polyphenol, phenethylamine alkaloid, secondary amino compound.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C</smiles> is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has the role of hapten. Its functional parent is ecgonine. It is also related to or classified as monocarboxylic acid, benzoate ester, azabicycloalkane.
The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@@]3(CCC4=C([C@H]3CC2=O)COC4=O)C)O</smiles> is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone.