mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with a (1R,2S,4R)-configuration. It is also related to or classified as dihydrocarveol .
The molecule <smiles>C=1(C(=CC(=CC1)C(OC(C)(C)C)=O)OC)O</smiles> is A benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is also related to or classified as tert-butyl ester .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, benzoate ester.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCC/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer).
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as glycoside .
The molecule <smiles>C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O</smiles> is A deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is also related to or classified as alpha,omega-dicarboxylic acid, C4-dicarboxylic acid, deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>COC(\C=C\C1=CC=C(C=C1)O)=O</smiles> is (E)-4-coumaric acid methyl ester. It is also related to or classified as 4-coumaric acid methyl ester .
The molecule <smiles>CCC(C)COC(C)=O</smiles> is the  acetate ester of 2-methylbutan-1-ol. It has the role of metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is 2-methylbutan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylofuranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC[C@H]1C[C@@]23C(=O)/C(=C(\\[C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4C/C=C/C/C(=C/[C@]2(C=C1C(=O)O)C)/C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)NC(=O)C7=C(C=C(N7)Cl)Cl)O)C)CC)/O)/C(=O)O3</smiles> is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles.
The molecule <smiles>C1=C(C(=CC2=C1[C@]([NH2+]CC2)(C)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion . It is also related to or classified as isoquinolines.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has the role of radioopaque medium. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a member of dihydroflavonols, a polyphenol, an aromatic ketone and a secondary alpha-hydroxy ketone.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.
The molecule <smiles>C1(C2CC34C(C1(OC2(CC3OC(=O)[C@@]5(CCC(CN5)(C)C)[H])C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as oxolane .
The molecule <smiles>COc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has the role of plant metabolite. It is a conjugate acid of vanillate. It is also related to or classified as methoxybenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\C(CCCCCCC)O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 11 of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 18:1 . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion.
The molecule <smiles>O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is arbutamine. It has the role of beta-adrenergic agonist. It has the role of cardiotonic drug. It is also related to or classified as catecholamine .
The molecule <smiles>S(O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> is A disaccharide derivative that is alpha-D-Galp-(1->4)-beta-D-Glcp in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Glcp. It is also related to or classified as oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCC(C)CCCC(C)C</smiles> is A branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has the role of fungal metabolite. It is also related to or classified as alkane .
The molecule <smiles>[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1</smiles> is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug, a nitric oxide donor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a nitrate ester, a carboxylic ester and a methoxynaphthalene. It derives from a naproxen and a butane-1,4-diol.
The molecule <smiles>C1(C2CC34C(C1(OC2(CC3)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as oxolane .
The molecule <smiles>C(C1=CC(=C(C=C1)O)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid  with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has the role of geroprotector. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of plant metabolite. Its functional parent is (-)-borneol. Its functional parent is vanillic acid.   It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, monoterpenoid, benzoate ester, carbobicyclic compound.
The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O</smiles> is heptaanionic form of precorrin-2. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylmannose consisting of alpha-D-galactopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as glycoside .
The molecule <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)CC</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite.    It is also related to or classified as beta-lactam . It is also related to or classified as aliphatic sulfide, monocarboxylic acid, organic heterobicyclic compound, primary amino compound.
The molecule <smiles>CC(=O)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO</smiles> is a glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a glycal derivative and a member of acetamides.
The molecule <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@@]2([C@]3(CO3)C)[H])C</smiles> is (2S)-2-[(1S,4R,5S)-4,8-dimethylspiro[4.5]dec-7-en-1-yl]-2-methyloxirane. It is also related to or classified as epoxide . It is also related to or classified as spiro compound.
The molecule <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Br)Br</smiles> is 2-(2,6-Dibromophenyl)-3-(4-methyl-6-trifluoromethylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as organobromine compound .
The molecule <smiles>Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has the role of aquaretic. It has the role of antibacterial drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as N-formyl amino acid, N-acyl-L-tyrosine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a N-docosanoylsphingosine-1-phosphate.
The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2SCC(=O)N2C3=NC=4C(C=C3)=CC=CC4)F</smiles> is 2-(2-Chloro-6-fluoro-phenyl)-3-(2-quinolyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as quinolines.
The molecule <smiles>[C@H]1(OP([O-])(OP([O-])(=O)[O-])=O)[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@@](CCO)(CC(=O)O)O</smiles> is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.
The molecule <smiles>CON(C)C(=O)c1ccccc1</smiles> is the Weinreb amide of benzoic acid. It is also related to or classified as Weinreb amide .
The molecule <smiles>C12(SCC(N1C3=NC=CC=C3)=O)CCN(CC2)CC4=CC=CC=C4</smiles> is 8-Benzyl-4-pyridin-2-yl-1-thia-4,8-diazaspiro[4.5]decan-3-one. It has the role of anticoronaviral agent. It is also related to or classified as piperidines.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
The molecule <smiles>[H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> is hydroxocobalamin. It has the role of anti-anaemic agent. It has the role of antidote to cyanide poisoning. It is also related to or classified as cobalamins.
The molecule <smiles>C=1C2=C(C=CC1C#CC(C)(C)O)NC3=C2C4=C(CC3)C=NC(=N4)N</smiles> is an indolyl pyrimidinamine compound resulting from the Sonogashira coupling of 10-bromo-6,7-dihydro-5H-pyrimido[5,4-c]carbazol-2-amine with 2-methylbut-3-yn-2-ol. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is 3-hydroxyoctadecanoic acid. It is a conjugate acid of 3-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>NP(O)O</smiles> is A derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino. It is also related to or classified as phosphorous acid derivative.
The molecule <smiles>C1(/C=C(/C=C\2/SC3=C(C=C(C(=C3)C)C)N2CC)\CC)=[N+](CC)C=4C=CC=5C(=CC=CC5)C4S1</smiles> is 3-Ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium. It has the role of anticoronaviral agent. It is also related to or classified as naphthothiazole.
The molecule <smiles>CSCCC(=O)C(=O)COP(O)(O)=O</smiles> is 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It is a conjugate acid of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is also related to or classified as aliphatic sulfide, oxoalkyl phosphate, alpha-diketone.
The molecule <smiles>C(CCCCCCCCCO)CCCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 21-hydroxyhenicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 21-hydroxyhenicosanoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of alpha-L-fucose, beta-D-galactose and beta-D-glucose residues joined by sequential (1->2)- and (1->3)-linkages. It is also related to or classified as trisaccharide.
The molecule <smiles>C=1C=C2SC(=[N+](C2=CC1)CC)/C=C/3\CC(C)CC(=C3)/C=C/C=C/4\N(C5=C(S4)C=CC=C5)CC</smiles> is (2Z)-3-Ethyl-2-[[(3Z)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methylcyclohexen-1-yl]methylidene]-1,3-benzothiazole. It has the role of anticoronaviral agent. It is also related to or classified as benzothiazoles.
The molecule <smiles>C1(C(N2C1CC(C2C(O)=O)SCCN)=O)C</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite.    It is also related to or classified as beta-lactam . It is also related to or classified as aliphatic sulfide, monocarboxylic acid, organic heterobicyclic compound, primary amino compound.
The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C)C=COC3)CC4=C(O)C=CC=C4)C</smiles> is Emestrin L. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC/C=C/C=O</smiles> is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.
The molecule <smiles>CCC(C)(O)C(=O)C([O-])=O</smiles> is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. Its functional parent is valerate. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion, branched-chain saturated fatty acid anion.
The molecule <smiles>[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1C(=CC=C(N(C)C)C1)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> is 2-(4-Dimethylaminophenyl)-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>O1C(OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 1''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is (S)-3-hydroxyoctadecanoyl-CoA. Its functional parent is (S)-3-hydroxyoctadecanoic acid. It is a conjugate acid of (3S)-3-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as 3-hydroxyoctadecanoyl-CoA .
The molecule <smiles>[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC</smiles> is 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate. It is a conjugate acid of 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-).    It is also related to or classified as methyl sulfide . It is also related to or classified as aliphatic sulfide, oxoalkyl phosphate, hydroxyalkyl phosphate.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O</smiles> is a quercetin sulfate with a sulfo group at position 3. It is a tetrahydroxyflavone and a quercetin sulfate. It is a conjugate acid of a quercetin 3-sulfate(2-).
The molecule <smiles>Br/C=C/C#CCCCCCCCC/C=C/CCCC(=O)OC</smiles> is methyl (5E,17E)-18-bromooctadeca-5,17-dien-15-ynoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1=CC(=CC=C1C2SCC(N2C3=NC=CC=C3)=O)C4=C5C(=NC=C4)C=CC=C5</smiles> is 3-Pyridin-2-yl-2-(4-quinolin-4-ylphenyl)-1,3-thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as quinolines.
The molecule <smiles>C1(=C(C=C2C(=C1)CCN([C@@H]2C)C)O)O</smiles> is (R)-N-Methylsalsolinol. Its functional parent is (R)-salsolinol. It is also related to or classified as isoquinolines.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tripeptide composed of L-isoleucine, L-lrucine, and L-proline joined in sequence by peptide linkages. Its functional parent is L-proline. It is also related to or classified as tripeptide .
The molecule <smiles>O1[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is 1''-O-acetyl-ADP-alpha-D-ribose(2-). It is also related to or classified as 1''-O-acetyl-ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion.