mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC1(N(O)C2=C(N(O)C1O)N=C(NC2=O)N)C(O)C(O)CO</smiles> is A member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is also related to or classified as neopterins, tetrahydropterin.
The molecule <smiles>C1=CC2=C(C=C1Cl)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is a tautomer of a 5-chloro-L-tryptophan.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 2-hydroxyestrone. It is a conjugate acid of 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 2-hydroxy steroid.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Mannopyranose having alpha-configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as D-mannopyranose .
The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-fluazifop.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(CC(=O)[O-])[NH3+])O</smiles> is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
The molecule <smiles>CN1C2=C(C=C(S2)NC(=O)OCC3=CC=C(C=C3)F)C(=N1)C(F)(F)F</smiles> is N-[1-methyl-3-(trifluoromethyl)-5-thieno[2,3-c]pyrazolyl]carbamic acid (4-fluorophenyl)methyl ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCNC(=O)C)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-alpha-glutamic acid, L-threonine, N(6)-acetyl-L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(S2)C4=CC=CC=C4NC3=O</smiles> is 4-[oxo-(4-oxo-5H-thieno[3,2-c]quinolin-2-yl)methyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1C(CCC=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](CCC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 7,4'-Dihydroxy-3'-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@H]([C@H]([C@H](N1)C(=O)O)O)O</smiles> is a L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is a dihydroxyproline, a dihydroxypyrrolidine, a pyrrolidinemonocarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has the role of human urinary metabolite. It has the role of rat metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of lithocholate 3-O-(beta-D-glucuronide)(2-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, dicarboxylic acid.
The molecule <smiles>O=c1oc2ccccc2c2oc3ccccc3c12</smiles> is A member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as delta-lactone . It is also related to or classified as coumestans .
The molecule <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2)C3=CC(O)=C(O)C=C3</smiles> is 3',4'-Dihydroxy-7-methoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C\\C(=O)O)\\C=C/C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of cis,cis-muconic acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a cis,cis-muconic acid. It is a conjugate acid of a cis,cis-muconate.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(N[C@H](C(O)=O)O)=O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is hexadecanoic acid. It is a conjugate acid of N-hexadecanoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>C1(N[C@](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@]1([C@@H](C)O)[H])=O)CCC(O)=O)=O)CO)CC(C)C)CC(C)C)(C(C)O)[H])=O</smiles> is A six-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine,L-alpha-glutamic acid, L-threonine, L-threonine, D-leucine. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H](CO3)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(CCC(O)=O)C</smiles> is 4-hydroxy-valeric acid. It is a conjugate acid of 4-hydroxypentanoate. It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>Oc1ccc2OCCCc2c1</smiles> is A chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group.  It is also related to or classified as phenols . It is also related to or classified as chromanol.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4OC)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](NC(CCC(NCCCOCCOCCOCCCN)=O)=O)CC(C)C)=O</smiles> is A seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds). It is also related to or classified as oligopeptide .
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is A seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and L-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@]([C@H](C6)O)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major microspecies at pH 7.3. Its functional parent is (4aR,7S)-2-(adenosyl(5')diphospho(5)ribosyl)-7-amino-4-carbamoyl-4a,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-7-carboxylate(2-). It is also related to or classified as organic anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O</smiles> is d-Mannose in its six-membered ring form. It has a role as a metabolite. It is a D-aldohexose, a D-mannose and a mannopyranose.
The molecule <smiles>O=c1c(coc2ccccc12)-c1ccccc1</smiles> is A simplest member of the class of isoflavones  that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group. It is also related to or classified as isoflavones .
The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 4. Its functional parent is 4-hydroxy-17beta-estradiol. It is a conjugate acid of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)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-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OC(CO)CO)C1=CC(OC)=C(O)C(=C1)OC</smiles> is 4-hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-(hydroxymethyl)ethyl ester. It is also related to or classified as trihydroxybenzoic acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of metabolite. It has the role of antibacterial agent. It has the role of non-steroidal anti-inflammatory drug. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(COC4=O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-tyrosine, L-threonine, L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of berbamunine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is alpha-D-ribose 1-diphosphate. Its functional parent is alpha-D-ribose. It is also related to or classified as D-ribose 1-diphosphate .
The molecule <smiles>C[C@@H]1CCC[C@@]23CC[C@@H](C[C@]21C)C(C)=C3</smiles> is A sesquiterpene produced by a sesquiterpene synthase from Radula lindenbergiana. It has the role of plant metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO[Fe](ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin B.  It is also related to or classified as trichostatin . It is also related to or classified as iron coordination entity.
The molecule <smiles>NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl</smiles> is A sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has the role of loop diuretic.  It is also related to or classified as sulfonamide . It is also related to or classified as thiophenes, tetrazoles, monochlorobenzenes.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 3',5-Dihydroxy-4',7-dimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-) .
The molecule <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)COC(=O)CC(O)(CC(O)=O)C</smiles> is 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by alpha-D-Man residues and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.
The molecule <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> is A guanosine 5'-phosphate that is 7-methyl-GTP in which the hydroxy group of the terminal phosphate is substituted by a guanosinyl group. It is a cap analog that can be incorporated into mRNA. Its functional parent is 7-methyl-GTP. It is a conjugate acid of (N(7)-methyl 5'-triphospho-guanosine)-guanosine(2-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, guanosine 5'-phosphate.
The molecule <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)CO</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine, nucleoside analogue.
The molecule <smiles>CNCCCC(O)=O</smiles> is A gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. Its functional parent is gamma-aminobutyric acid. Its functional parent is butyric acid. It is a conjugate acid of 4-(methylamino)butyrate. It is also related to or classified as gamma-amino acid.
The molecule <smiles>[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(1-). It is a conjugate acid of homoisocitrate(2-). It is also related to or classified as tricarboxylic acid monoanion.
The molecule <smiles>c1ccc2cccc2cc1</smiles> is A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as ortho-fused bicyclic arene, azulenes, mancude carbobicyclic parent.
The molecule <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#24. Its functional parent is (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of bhas#24(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species 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 hydroxy fatty acid anion, icosanoid anion, lipoxin anion.
The molecule <smiles>C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
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(=O)C/C=C/CC=O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is an acyl-CoA and an aldehyde. It is a conjugate acid of a 3,8-dioxooct-5-enoyl-CoA(4-).