anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O is reticuline(1+). It is a conjugate acid of reticuline . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O is 4-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as sphingoid 1-phosphate(1-)  .
The molecule C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-).
The molecule COC1=CC(=CC(=C1[O-])OC)C2=C(C=C3C(=CC(=O)C=C3O2)O)O is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of malvidin; major species at pH 7.3. It is a conjugate base of a malvidin.
The molecule C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br is [(8R,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N is (1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-).
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-] is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate.
The molecule CNCC[C@@H](Oc1ccccc1C)c1ccccc1 CNCC[C@@H](Oc1ccccc1C)c1ccccc1 is A  secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as toluenes , aromatic ether , secondary amino compound .
The molecule C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC is N-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-spiro[indole-3,2'-oxolane]yl]methyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C is 2''-(6-Acetylglucosyl)astragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
The molecule O=C1C=CN(C(=O)N1)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O O=C1C=CN(C(=O)N1)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O is 4'-uridylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .
The molecule COC1=C(OC)C=C2C[NH2+]CCC2=C1 COC1=C(OC)C=C2C[NH2+]CCC2=C1 is A secondary ammonium ion that is the conjugate acid of heliamine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of heliamine . It is also related to or classified as secondary ammonium ion  .
The molecule CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA.
The molecule CC(=O)SC(CCS)CCCCC(N)=O CC(=O)SC(CCS)CCCCC(N)=O is S(6)-acetyldihydrolipoamide. It has the role of human metabolite . It is also related to or classified as S-substituted dihydrolipoamide .
The molecule [C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H] [C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H] is (S)-cis-N-methyltetrahydropalmatine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .   It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heterotetracyclic compound , berberine alkaloid .
The molecule CCCCCCCCC/C=C/C(=O)O is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule CCC[C@@H](C1=C(NC(=O)C=C1)C)O is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol.
The molecule C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O.Cl is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+).
The molecule C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is a conjugate acid of clomipramine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)=O)C Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)=O)C is Napyradiomycin CNQ525.510B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C is (11R)-19-oxocarlactone. Its functional parent is (11R)-carlactone . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .
The molecule C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+] is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.
The molecule CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)CO)O)O is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule C1=CC=C2C=C(C=CC2=C1)NC(=O)CCN is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a beta-alanine derivative.
The molecule CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N is 3-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C is (11R)-19-hydroxycarlactone. Its functional parent is (11R)-carlactone . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.
The molecule [O-]Cl.[Na+] is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/24:0).
The molecule OC1C(O)c2ccccc2-c2ccccc12 OC1C(O)c2ccccc2-c2ccccc12 is 9,10-dihydrophenanthrene-9,10-diol. Its functional parent is phenanthrene-9,10-diol . It is also related to or classified as dihydrophenanthrenediol .
The molecule CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N is 4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C\C=C\C=C\COC(C)=O C\C=C\C=C\COC(C)=O is A 2,4-hexadienyl acetate that has two trans double bonds at positions 2 and 4. It has the role of pheromone . It has the role of animal metabolite . Its functional parent is (2E,4E)-2,4-hexadien-1-ol . It is also related to or classified as 2,4-hexadienyl acetate  .
The molecule C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-] C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-] is A monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule COCC(=O)CO COCC(=O)CO is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. Its functional parent is acetone . Its functional parent is dihydroxyacetone . It is also related to or classified as O-alkylglycerone  .
The molecule C(O)C(COCC)=O C(O)C(COCC)=O is an O-alkylglycerone that is the mono-ethyl ether of 1,3-dihydroxyacetone. It is also related to or classified as O-alkylglycerone  .
The molecule C1=CC2=C(C(=C1)O)C(=CN2)CC(C(=O)O)N is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite.
The molecule C1C/C(=C\\C(=O)C(=O)O)/C=C[C@@H]1O is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1E,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
The molecule [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O is A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has the role of metabolite . Its functional parent is nuatigenin . Its functional parent is avenacoside A . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , tetrasaccharide derivative , hexacyclic triterpenoid , spiroketal .
The molecule NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O is A peptide cation that is the conjugate acid of argipressin, arising from the protonation of the N-terminal amino group and the guanidino group; major species at pH 7.3. It is a conjugate acid of argipressin . It is also related to or classified as peptide cation .
The molecule C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane.
The molecule C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\\C(=O)O is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It contains a clemastine.
The molecule [H]C(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2NC(=O)C)C(OCCCCCN)OC1C [H]C(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2NC(=O)C)C(OCCCCCN)OC1C is an amino disaccharide that is 2-acetamido-2,6-dideoxy-beta-D-glucopyranose linked 1->2 to a 5-aminopentyl 4,6-dideoxy-4-formamido-beta-D-glucopyranoside residue. It has the role of epitope .    It is also related to or classified as N-formylderivative  . It is also related to or classified as acetamides , amino disaccharide , primary amino compound .
The molecule C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4 C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4 is [(4R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.
The molecule C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C is major species at pH 7.3. Its functional parent is (11R)-carlactonoate . It is also related to or classified as methyl ester  .
The molecule 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)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C 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)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.
The molecule C[C@H](C(=O)NC1=CC=CC=C1C(=O)N[C@H](CCS)O)N is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine.
The molecule N=1C=CC=CC1C2=NC(=CC(=C2)C3=CC=C(C=C3)C)C4=NC=CC=C4 N=1C=CC=CC1C2=NC(=CC(=C2)C3=CC=C(C=C3)C)C4=NC=CC=C4 is 4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine. It has the role of antimicrobial agent . It is also related to or classified as terpyridines .
The molecule CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-bromo-4-chlorobenzyl group at position 2 and two methyl groups at position 4. It is DOXP-inhibiting herbicide developed by KingAgroot with both foliar and soil activity, and expected to be launched in China in 2025. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as bromobenzenes , isoxazolidinone , monochlorobenzenes .
The molecule COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51 COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51 is the conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC is (6R,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O=C1c2ccccc2C(=O)c2ccccc12 O=C1c2ccccc2C(=O)c2ccccc12 is an anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls. It is also related to or classified as anthraquinone .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1.