mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>c1ccc(nc1)-c1cccc(n1)-c1ccccn1</smiles> is A tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has the role of chelator. It is also related to or classified as terpyridines.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Genistein 5-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C([O-])(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. Its functional parent is linoleate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, carbohydrate acid derivative anion.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](OC(=O)C)C[C@@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(OC([C@]2([C@]3(CC1)[C@]4([C@H](CC2)C)O[C@@]5([C@@](C4)(C)[C@H]([C@@]6([C@@H]([C@](O5)(OC6=O)C)O)[H])C)OC3)[H])(C)C)=O</smiles> is fumigatonoid C.   It is also related to or classified as ortho ester . It is also related to or classified as organic heteropolycyclic compound, meroterpenoid.
The molecule <smiles>CCCC/C=C/C=C/C=C\\CCCCC(=O)CCC(=O)O</smiles> is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It derives from a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
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)CCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(O)=O</smiles> is A HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is also related to or classified as HETE.
The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> is the (S)-enantiomer of 13-HPODE. It has the role of human metabolite. Its functional parent is octadeca-9,11-dienoic acid. It is a conjugate acid of 13(S)-HPODE(1-). It is also related to or classified as 13-HPODE .
The molecule <smiles>COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC</smiles> is a quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has a role as an antineoplastic agent, a protein kinase inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, a terminal acetylenic compound, an aromatic ether and a secondary amino compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxohexadec-9-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is A carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is also related to or classified as an alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A(6-) . It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as anionic phospholipid, carbohydrate acid derivative anion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO</smiles> is Apigenin 4'-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl,  alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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)O)O</smiles> is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is an amino sugar, an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)NC3)CC(C2)O</smiles> is Cyclo(4-hydroxy-S-Pro-S-Trp). 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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is a conjugate base of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[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](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1a. It has the role of epitope. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=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 oscr#30. Its functional parent is oscr#30. It is a conjugate acid of oscr#30-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=CC(=CC=C1C(=O)C(=O)O)O</smiles> is a member of phenols. It derives from a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38990. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl</smiles> is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a secondary amino compound, a monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diclofenac.
The molecule <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C</smiles> is Kaempferol 3-O-alpha-L-rhamnofuranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38985. 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)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10S)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc2n(COCCO)cnc2c(=O)[nH]1</smiles> is an oxopurine that is  guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has the role of antimetabolite. It has the role of antiviral drug. Its functional parent is guanine. It is also related to or classified as 2-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is also related to or classified as beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc . It is also related to or classified as amino pentasaccharide, amino oligosaccharide.
The molecule <smiles>C1[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)O)O)O)O</smiles> is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is also related to or classified as glycosyl group.
The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@]5(O[C@H](CC(=O)O)C4)O[C@@H](C[C@@H]([C@H]5O)O)C</smiles> is 2a,8a-epoxy-epi-deacetylgriseusin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.
The molecule <smiles>CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1</smiles> is DND-160 dye. It has the role of fluorochrome. It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5</smiles> is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively. It has a role as a muscarinic antagonist.
The molecule <smiles>Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12</smiles> is DND-22 dye. It has the role of fluorochrome. It is also related to or classified as hydrochloride.
The molecule <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. Its functional parent is ATP. It is a conjugate acid of 2-hydroxy-ATP(4-). It is also related to or classified as purine ribonucleoside 5'-triphosphate.
The molecule <smiles>C1=CC(=CC=C1/C(=C/C=C\\C(=O)C(=O)O)/O)Cl</smiles> is a 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of monochlorobenzenes. It derives from a sorbic acid.
The molecule <smiles>O=c1ccc2nccc3c4ccccc4n1c23</smiles> is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has the role of metabolite. It has the role of antimycobacterial drug.   It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>C(CCC(N)=O)([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OCCOCC)=O)C)C=C2</smiles> is A 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is also related to or classified as 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=S)(N)N</smiles> is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has a role as a chromophore and an antioxidant. It is a member of ureas, a member of thioureas and a one-carbon compound. It derives from a carbonothioic O,O-acid and a urea.
The molecule <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Penicibrocazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[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)O)NC(C)=O)O)NC(C)=O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]4[C@]5(NC(N[C@]5(CS4)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, trisaccharide derivative.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O</smiles> is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose.
The molecule <smiles>O=C(O[C@H]1C=2C(=C(O)C3=C(OC)C=C(C(=C3C2)C=4C=5C(C(O)=C6C4C[C@H](C)OC6)=C(OC)C=C(C5)OC7OC(C(OC)C(C7O)O)CO)OC)CO[C@H]1C)C</smiles> is [(3S,4S)-6-[(3S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC(O)=O</smiles> is the (9Z)-isomer of (13S)-12,13-epoxyoctadeca-9,11-dienoic acid. It is a conjugate acid of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate. It is also related to or classified as (13S)-12,13-epoxyoctadeca-9,11-dienoic acid .
The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a 5,10-methylenetetrahydrofolate(2-). It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6R)-5,10-methylenetetrahydrofolic acid.
The molecule <smiles>CC(C)[C@H](C(O)=O)C(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. Its functional parent is succinic acid. It is a conjugate acid of (2S)-2-isopropyl-3-oxosuccinate(2-). It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid.
The molecule <smiles>CC(=O)NP(=O)(OC)SC</smiles> is a phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is a mixed diacylamine, a phosphoramide, an organic thiophosphate and an organothiophosphate insecticide. It derives from a member of methamidophos.
The molecule <smiles>S1C=2C(=O)C3=C(C=CC=C3)C(C2C4=C1C(=O)C5=C(C=CC=C5)C4=O)=O</smiles> is Seriniquinone. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OCCOCC)=O)C)C=C2</smiles> is A 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has the role of proherbicide. It is also related to or classified as 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@@H](NC2=O)CC4=CC=CC=C4)N=N3</smiles> is (4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=C)\C=C/CC(C)C</smiles> is an acyclic monoterpene resulting from fission of the C-4-C-5 bond in alpha-terpinene. It is also related to or classified as monoterpene .
The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C4=C2C[C@H](O)CC4=O)=CC(=C1)O</smiles> is Wailupemycin F. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl</smiles> is a trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is a trichlorobiphenyl and a trichlorobenzene.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C([C@H]4[C@H]1[C@H]5O[C@@H]4C=6C5=C(C(OC(=O)C)=C(OC(=O)C)C6OC(=O)C)C)=O)OC(=O)C)C)C)CC(C)C</smiles> is Spicarin B. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#29-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .