mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N</smiles> is A phosphocholine carrying an O-(4-diazoniophenyl) substituent. It is also related to or classified as phosphocholines, aromatic diazonium ion.
The molecule <smiles>[H][C@@](\N=C1CC(O)(CO)CC(NCC(O)=O)=C\1OC)([C@H](C)O)C(O)=O</smiles> is porphyra-334. It is also related to or classified as ketimine . It is also related to or classified as mycosporine-like amino acid.
The molecule <smiles>S(OC=1C=C2OC(C3=CC(O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 4'-methyl ether 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)C1CCCCC1</smiles> is an aliphatic aldehyde that is cyclohexane substituted by a formyl group at position 1. It has the role of plant metabolite. It is also related to or classified as carbocyclic compound, aliphatic aldehyde.
The molecule <smiles>CC(=O)C(C(=O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-2,4-dioxopentyl phosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> is bergomottin. It has the role of metabolite. It is also related to or classified as furanocoumarin.
The molecule <smiles>Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br</smiles> is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. Its functional parent is fluorescein (lactone form). It is also related to or classified as organobromine compound . It is also related to or classified as isothiocyanate .
The molecule <smiles>c1cocn1</smiles> is A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is also related to or classified as mancude organic heteromonocyclic parent, 1,3-oxazoles, monocyclic heteroarene.
The molecule <smiles>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)CO</smiles> is A 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is also related to or classified as 2-alkylglycerol . It is also related to or classified as ladderane.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O</smiles> is 6-azauridine. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of drug metabolite. It is also related to or classified as N-glycosyl-1,2,4-triazine.
The molecule <smiles>C(=C/[C@@H](C#N)O)\CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC3=C2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C</smiles> is a member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a polyphenol, a member of coumestans and an aromatic ether.
The molecule <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (R)-(+)-6',7'-dihydroxybergamottin. It has the role of metabolite. It is also related to or classified as furanocoumarin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, a monocarboxylic acid amide, an organochlorine compound, a secondary amino compound and an aromatic ether.
The molecule <smiles>C(=C/[C@@H](C#N)O)\C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC(=O)CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone.
The molecule <smiles>COC(C)(C)[C@H](O)CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (R)-(+)-6'-hydroxy-7'-methoxybergamottin. It has the role of metabolite. It is also related to or classified as furanocoumarin.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> is A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has the role of metabolite. Its functional parent is apigenin. It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>CC1C(OC(=O)C2C1(OC3(C2C4=COC(=CC4=C(C3=O)Cl)/C=C/C(C)C(C)O)C)O)C</smiles> is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound.
The molecule <smiles>CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3.
The molecule <smiles>CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (+)-oxypeucedanin. It has the role of metabolite. It is also related to or classified as furanocoumarin.
The molecule <smiles>C=C[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organochlorine compound. It derives from a nicotinic acid. It is a conjugate acid of a clonixin(1-).
The molecule <smiles>[Ca++].[O-]C(=O)C([O-])=O</smiles> is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It is also related to or classified as organic calcium salt.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C</smiles> is abietane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> is Frenolicin D. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CNCCc1ccccn1</smiles> is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has the role of vasodilator agent. It has the role of H1-receptor agonist. It is also related to or classified as aminoalkylpyridine, secondary amino compound.
The molecule <smiles>CC([C@@H](C#N)O)(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCCO)O)C</smiles> is a hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has a role as a metabolite. It is a member of D3 vitamins, a hydroxycalciol and a tetrol. It derives from a calcitriol.
The molecule <smiles>CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O</smiles> is citrusoside D. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is also related to or classified as monocarboxylic acid, aldooctose phosphate, carbohydrate acid derivative.
The molecule <smiles>c1cnoc1</smiles> is A monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of  isoxazoles.  It is also related to or classified as isoxazoles . It is also related to or classified as mancude organic heteromonocyclic parent, monocyclic heteroarene.
The molecule <smiles>CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)S</smiles> is a dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a tautomer of a L-cysteinylglycine zwitterion.
The molecule <smiles>CC([C@@H](C#N)O)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F</smiles> is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of (trifluoromethyl)benzenes and a N-arylpiperazine.
The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside C. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is also related to or classified as monocarboxylic acid, aldooctose phosphate, carbohydrate acid derivative.
The molecule <smiles>CC1O[C@@]2(CS1)CN1CCC2CC1</smiles> is cevimeline. It has the role of muscarinic agonist. It is also related to or classified as quinuclidines, oxathiolane.
The molecule <smiles>C[C@H](CCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a short-chain fatty acid and a 4-hydroxy monocarboxylic acid. It derives from a valeric acid.
The molecule <smiles>C(C[C@@H](C#N)O)CC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C([C@@H](C(=O)[O-])O)C(=O)[O-]</smiles> is an optically active form of malate having (S)-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-malic acid. It is an enantiomer of a (R)-malate(2-).
The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](CC\C(C)=C\COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside B. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid J. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl</smiles> is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has a role as an antimalarial. It is a N-arylpiperazine, an organochlorine compound and an aminoquinoline.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCCCCC</smiles> is (3E,7Z,10Z)-hexadecatrienoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>NC(=O)CC(=O)C([O-])=O</smiles> is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C1=C2C=C(NC2=CC(=C1O)[O-])C(=O)O</smiles> is an indolecarboxylate and a dihydroxyindole. It has a role as a human metabolite. It is a conjugate base of a 5,6-dihydroxyindole-2-carboxylic acid. It is a conjugate acid of a 5,6-dioxidoindole-2-carboxylate.
The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)\C=C\C[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside A. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>c1cnsc1</smiles> is isothiazole. It is also related to or classified as mancude organic heteromonocyclic parent, 1,2-thiazoles, monocyclic heteroarene.
The molecule <smiles>C1=CC=C(C=C1)CC2=CC(=O)C(=CN2C3=CC=C(C=C3)F)C(=O)N</smiles> is a member of the class of 4-pyridones that is nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones, a member of monofluorobenzenes and a biaryl. It derives from a nygerone B.
The molecule <smiles>C=1([C@@](O)(C)C#N)C=CC=CC1</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-).
The molecule <smiles>[H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C</smiles> is 3-oxo-15-hydroxy-T-muurolol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1</smiles> is DY-485XL. It has the role of fluorochrome. It is also related to or classified as iminium betaine.
The molecule <smiles>C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N</smiles> is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).
The molecule <smiles>C([C@@](O)(C)C#N)(C)(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O</smiles> is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-).
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O</smiles> is methyl foveolate A. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O</smiles> is A cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol. It is also related to or classified as indoles, cyclitol ester.
The molecule <smiles>CC(=O)C(C)(C)C</smiles> is A methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3. It is also related to or classified as dialkyl ketone . It is also related to or classified as methyl ketone.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)/C=C\\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has the role of mouse metabolite. Its functional parent is oleic acid. It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-). It is also related to or classified as phosphatidylserine(18:1/18:1) .
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is foveolin A. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C(=CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is an octadecenoate in which the double bond is at C-9. It is also related to or classified as octadecenoate .
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCCCCC</smiles> is (2E,4Z,7Z,10Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) .
The molecule <smiles>C[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. It derives from a D-ribulose 1-phosphate(2-).
The molecule <smiles>C([C@@](O)(C)C#N)C(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE.
The molecule <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as tetracyclic triterpenoid, oxolanes, cyclic terpene ketone.