mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>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](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).
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](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is also related to or classified as glucosamine oligosaccharide, trisaccharide derivative.
The molecule <smiles>[H]C(=C([H])C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C(OC)C(O)=C1</smiles> is A stilbenoid that is rhapontigenin substituted at position 3 by a beta-D-glucosyl group. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxybenzene, polyphenol, stilbenoid, monosaccharide derivative.
The molecule <smiles>O1C2=C(C(O)=C3C(C(C=4C=5C(=C(O)C6=C(OC(CC6=O)C)C5)C(O)=CC4O)=C(O)C=C3O)=C2)C(=O)CC1C</smiles> is Cephalochromin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OCCN)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule <smiles>C[C@@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3=C)C)C)C4CO4</smiles> is a tricyclic diterpenoid that is dolabradiene in which vinyl substituent has undergone oxidation to give the corresponding epoxide. It is an epoxide, an olefinic compound and a tricyclic diterpenoid. It derives from a dolabradiene.
The molecule <smiles>CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having octanoyl as the acyl substituent. It has the role of metabolite.  It is also related to or classified as octanoate ester . It is also related to or classified as O-acylcarnitine.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. Its functional parent is oscr#21. It is a conjugate acid of oscr#21-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O</smiles> is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)CO)=C4)C=C2)CO)C6OCC(O)(C6O)CO</smiles> is Glucoliquiritin apioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is also related to or classified as O-octanoylcarnitine . It is also related to or classified as O-acyl-D-carnitine .
The molecule <smiles>OC1=C(O)C=C(CC[NH3+])C=C1O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of 5-Hydroxydopamine. It is also related to or classified as ammonium ion derivative.
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-[(3S,9R,10S)-12-[(2S)-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>C[C@H]1CCN2[C@@H]1C(=O)N([C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C)CC5=CC=CC=C5)(C)C)CC(C)C)C</smiles> is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])[H])O)C</smiles> is A steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is bufanolide. It is also related to or classified as epoxy steroid, steroid lactone.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])N</smiles> is a dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a glutamate(1-).
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, 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>C[C@@H](C1=CC=C(C=C1)C[C@H]2CCC[C@@H]2O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen.
The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C</smiles> is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as methyl D-glucoside .
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> is the D-enantiomer of 3-methylphenylalanine. It is also related to or classified as 3-methylphenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Didymin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(O)(CO)C([H])(O)C([H])(O)C1([H])SCC([H])(N1)C(=O)O</smiles> is D-ribose-L-cysteine. It has the role of antioxidant. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O</smiles> is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate acid of a fondaparinux(10-).
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)CCC(=O)O)=O)C(O)C)=O)C(CC)C)=O)=O)C(CC)C)=O)CC=1C=CC=CC1)=O)CCCCN)=O)CO)=O)=O)C)=O)CCCCN)=O)C(CC)C)=O)CC=2C=CC(=CC2)O</smiles> is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>Cc1cccc(C)c1C</smiles> is A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in  Centaurium erythraea. It has the role of neurotoxin. It has the role of plant metabolite. It is also related to or classified as trimethylbenzene .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O[C@@H]5[C@@H]([C@H]([C@H](CO5)N)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of a beta-L-Ara4N-(KDO)2-lipid IVA(4-).
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](COP(O)(O)=O)[C@H]1O</smiles> is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. Its functional parent is 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-). It is also related to or classified as amino sugar phosphate.
The molecule <smiles>O[As](O)(=O)CC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is 7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>COC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. Its functional parent is fumaric acid. It is a conjugate acid of (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-).  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>OP(=S)(O)S</smiles> is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).
The molecule <smiles>CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5</smiles> is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It derives from a caranine.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)O</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. Its functional parent is propionic acid. It is a conjugate acid of N-propanoyl-L-methioninate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid . It is also related to or classified as L-methionine derivative.
The molecule <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12</smiles> is A 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has the role of mammalian metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is inosine. It is a conjugate acid of 3',5'-cyclic IMP(1-).  It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CC(C)OP(=O)([O-])OC(C)C</smiles> is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)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</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. Its functional parent is oscr#20. It is a conjugate acid of oscr#20-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.
The molecule <smiles>CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)O</smiles> is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C</smiles> is 2'',6''-Di-O-acetylononin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H](C[C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> is N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, 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>C[C@@H](CC[C@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C[C@@H](C(=O)O)N</smiles> is an optically active form of 4-hydroxytryptophan having L-configuration. It is a 4-hydroxytryptophan, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O(C(=O)C(N)CCCN)C(=O)N</smiles> is Carbamoyl (2R)-2,5-diaminopentanoate. 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]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)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10R)-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)[NH3+])O)O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.
The molecule <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)[O-]</smiles> is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-methionine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion .
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](CO)C(=O)O)CO)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has a role as a bacterial metabolite and a marine metabolite. It is a glycoside, a disaccharide derivative and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate.
The molecule <smiles>CCCCOC(C)OCC</smiles> is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.
The molecule <smiles>OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O</smiles> is 15,16-Dihydroxyoctadeca-9,12-dienoic acid. It is also related to or classified as octadecadienoic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .