mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide.
The molecule <smiles>COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> is (S)-6-O-methylnorlaudanosoline. Its functional parent is (S)-norlaudanosoline. It is also related to or classified as aromatic ether.
The molecule <smiles>CCOP(=O)OCC</smiles> is A phosphonic ester that is the diethyl ester of phosphonic acid. It is also related to or classified as phosphonic ester.
The molecule <smiles>[H]C(CCCCCCCCCCCCCCC=C)=O</smiles> is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as monounsaturated fatty aldehyde.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. Its functional parent is doxorubicin. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .      It is also related to or classified as anthracycline . It is also related to or classified as p-quinones, deoxy hexoside, aminoglycoside, anthracycline antibiotic, monosaccharide derivative.
The molecule <smiles>N[SiH3]</smiles> is an N-silyl compound that is silane in which a hydrogen is substituted by an amino group. It is also related to or classified as N-silyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
The molecule <smiles>CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O</smiles> is A tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside, trisaccharide derivative.
The molecule <smiles>O1C2=C(C=C(O)C3=C2[C@H]4O[C@H](C=C[C@H]4CC3)C)C=CC1(C)C</smiles> is (+)-euroticin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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)CC(C4=CC=CC=C4)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-).
The molecule <smiles>CCC(N)=O</smiles> is A  monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. Its functional parent is propionic acid. It is also related to or classified as primary fatty amide . It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-Glcp (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside, trisaccharide derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.
The molecule <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)CO)C</smiles> is Talapolyester D. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as furans, pyridine alkaloid, organic heteropentacyclic compound, macrocyclic lactone, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>Nc1cccc2c(N)cccc12</smiles> is A naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has the role of carcinogenic agent. It is also related to or classified as naphthalenediamine.
The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate.
The molecule <smiles>CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O</smiles> is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).
The molecule <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate.
The molecule <smiles>CC(=O)C1CCCCNC1=O</smiles> is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.
The molecule <smiles>CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxytetradecanoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is myristoyl-CoA. Its functional parent is (S)-3-hydroxytetradecanoic acid. It is a conjugate acid of (S)-3-hydroxytetradecanoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA .
The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> is A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is also related to or classified as steroid phosphate oxoanion.
The molecule <smiles>O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O</smiles> is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as epoxide .  It is also related to or classified as gamma-lactone . It is also related to or classified as triol, abietane diterpenoid.
The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of 8,9-EET(1-). It is also related to or classified as EET.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1</smiles> is 4-hydroxyphenylacetyl-CoA. It has the role of mouse metabolite. Its functional parent is phenylacetyl-CoA. Its functional parent is 4-hydroxyphenylacetic acid. It is also related to or classified as phenylacetyl-CoAs.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of daunorubicin. It is also related to or classified as anthracycline cation.
The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> is A synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of glucocorticoid receptor agonist. It has the role of anti-inflammatory agent. Its functional parent is prednisolone. It is a conjugate acid of prednisolone phosphate(2-). 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(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, steroid phosphate.
The molecule <smiles>C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.
The molecule <smiles>S1C(=N[C@@H](C1)C(=O)O)C(=O)C=2C3=C(C=CC=C3)NC2</smiles> is Indolokine A4. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S1C=NC=C1C(N)=O</smiles> is A 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[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)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. It is also related to or classified as methyl glycoside.
The molecule <smiles>[Ni++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate having nickel(2+) as the metal ion. It has the role of allergen. It is also related to or classified as metal sulfate.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is hexacosanoic acid. It is a conjugate acid of hexacosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
The molecule <smiles>[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23</smiles> is an  isoquinoline alkaloid isolated from Berberis coletioides. It has the role of plant metabolite. It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>OC(=O)c1cc(Cl)ccc1O</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. Its functional parent is benzoic acid. It is a conjugate acid of 5-chlorosalicylate. It is also related to or classified as chlorobenzoic acid, monohydroxybenzoic acid, monochlorobenzenes.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[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)O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. It is also related to or classified as methyl glycoside.
The molecule <smiles>O=C(OCC(=C[C@@H](C(=O)O)CC=C(C)C)CCO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C(\O)/C3=CC=CC=C3</smiles> is (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]pyrazine-2,6-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin.
The molecule <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(C3=CC=CC=C3)=O)=O)=CC=CC=C1</smiles> is A cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group.  It is also related to or classified as lactam . It is also related to or classified as benzamides, spermidine alkaloid, azamacrocycle.
The molecule <smiles>[H][N+]([H])([H])[H]</smiles> is an onium cation obtained by protonation of ammonia. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of ammonia. It is also related to or classified as nitrogen hydride, onium cation, monovalent inorganic cation.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[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)C(=O)[O-])O)O)O)O)O)OCCC[NH3+])NC(=O)C)O</smiles> is A glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. It is also related to or classified as glycoside .
The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)/C(=C/C4=C(O)C(OC)=C(OC)C=C4)/N(C2=O)C)C</smiles> is Peniciadametizine B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@@H]1C(C(C([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-hexose 1-phosphate(2-).
The molecule <smiles>CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O</smiles> is A substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor.  It is also related to or classified as dipeptide . It is also related to or classified as amino acid amide.
The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)C)C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. 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 monocarboxylic acid, pentacyclic triterpenoid, aromatic ether, cyclic terpene ketone.
The molecule <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as epoxide . It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as tropane alkaloid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 18:2. It derives from a linoleic acid.
The molecule <smiles>Cl[C@]12C(OC)=C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> is Chloropupukeananin. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[NH3+]CCCS([O-])(=O)=O</smiles> is zwitterionic form of 3-aminopropanesulfonic acid arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is triacontanoic acid having four double bonds located at positions 15, 18, 21 and 24 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoate.
The molecule <smiles>O=C(OCCCCCCCCCCC)C1=C(NC(=O)C)C=CC(=C1)O</smiles> is Anthocidin D. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O(C=1C2=C(C3(C(CC2)C(=C(CC3)C(O)=O)C)C)C=CC1C(C)C)C</smiles> is A tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene, alpha,beta-unsaturated monocarboxylic acid, tricyclic diterpenoid.