mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CSCCC(=O)C(=O)COP([O-])([O-])=O</smiles> is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C[C@]([C@@]2(CCC(=C)[C@@H]([C@@]2(C)C1)CCC3=CCOC3=O)[H])(C)C(=O)O</smiles> is Pinusolidic acid. It has the role of anticoronaviral agent. It is also related to or classified as diterpene lactone.
The molecule <smiles>C[C@@]1(CC[C@@H](C([C@@H]1CC[C@@]2([C@H](CC=C3[C@H]2CC4=C(C=CC(=C4)C(=O)O)OC3)Br)C)(C)C)Br)O</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
The molecule <smiles>O=C1C(O)=C(O)C(=O)C=2C1=C(O)C=C(OC)C2</smiles> is 7-O-methylspinochrome B (2, 3,5trihydroxy-7-methoxy-l, 4-naphthoquinone). It is also related to or classified as naphthoquinone.
The molecule <smiles>OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'. It has the role of fluorochrome. Its functional parent is fluorescin. It is a conjugate acid of rose bengal(2-).  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as phenols . It is also related to or classified as organoiodine compound . It is also related to or classified as benzoic acids, xanthene dye.
The molecule <smiles>C1(=C(C=C2C(=C1)CC[NH+]([C@@H]2C)C)O)O</smiles> is the conjugate acid of (R)-N-methylsalsolinol obtained by protonation of the imino group; major species at pH 7.3. It is a conjugate acid of (R)-N-Methylsalsolinol. It is also related to or classified as isoquinolines.
The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)O)N)=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> is A nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. Its functional parent is D-4-hydroxyphenylglycine. Its functional parent is L-homoserine.  It is also related to or classified as phenols . It is also related to or classified as nocardicin, aromatic ether, dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O</smiles> is an organic lithium salt which is the dilithium salt of squaric acid. It is also related to or classified as organic lithium salt.
The molecule <smiles>O=C(O)[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](C(C(=O)CC5)(C)C)(CC4)[H])C)(CC3)[H])C)(CC1)C)[H])([C@@H](CC2)C(=C)C)[H]</smiles> is Betulonic acid. It has the role of anticoronaviral agent. It is also related to or classified as triterpenoid .
The molecule <smiles>COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12</smiles> is the tetracation of sodium green, a fluorescent dye. It has the role of fluorochrome. It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. It is a fatty acid ester, a fatty amide and a N,O-diacylethanolamine. It derives from an ethanolamine and an oleic acid.
The molecule <smiles>C[C@H]1[NH2+]CCC2=C1C=C(O)C(O)=C2</smiles> is A secondary ammonium ion that is the conjugate acid of (R)-salsolinol obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of (R)-salsolinol. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O</smiles> is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate acid of isonocardicin A(2-). It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(hexylsulfonylamino)-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCOS(=O)OCCC</smiles> is A sulfite ester that is the dipropyl ester of sulfurous acid. It is also related to or classified as sulfite ester.
The molecule <smiles>COC(=O)C(C(=O)OC\C=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1</smiles> is A tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is also related to or classified as methyl ester . It is also related to or classified as sulfone . It is also related to or classified as tosylmalonate ester.
The molecule <smiles>C(C(C(C(=O)[O-])O)C(=O)[O-])[P+](=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid.
The molecule <smiles>CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C</smiles> is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@]2([C@]3([H])C(N[C@H](C4=C(C=5C(O)=CC=C([C@]([H])(C(=O)N3)NC(O)[C@@]6(NC(=O)[C@@]7([H])NC(=O)[C@](CC=8C=C(Cl)C(OC9=C(O)C(=CC6=C9)OC=%10C(Cl)=CC2=CC%10)=CC8)([H])NC(=O)[C@H](N%11N=NC(COCCOCCOCCOCCN%12C=C(COCCCCCCCC)N=N%12)=C%11)C=%13C=C(C(=CC%13)O)OC=%14C=C7C=C(C%14)O)[H])C5)C(O)=CC(O)=C4)C(=O)O)=O)[H])O[C@@H]1CO)NC(=O)C)O</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-[4-[2-[2-[2-[2-[4-(octoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C(O)=O)C3=CC=C(C=C3)O</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of isonocardicin A(1-). It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O</smiles> is A biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has the role of biomarker. It is also related to or classified as biphenyls, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@H]1C[C@@H](O)C3)CCC2</smiles> is L-Prolylhydroxy-L-proline diketopiperazi. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(OC(C1(CC=2C=CC=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(F)=CC5)C14)=O)C</smiles> is Ethyl 7-benzyl-1-[(4-fluorophenyl)methyl]-5-phenyl-4,6-dihydrotriazolo[4,5-c]pyridine-7-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as triazolopyridine.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 2-methyloctadecanoate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)[NH3+])O)O)[NH3+]</smiles> is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C(=O)C=[N+]=[N-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]</smiles> is photoactivatable Ca2+ scavenger.  It is also related to or classified as aromatic carboxylate . It is also related to or classified as aromatic compound.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-]</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. It derives from a 4-nitrophenol. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.
The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O</smiles> is 1,12-di-L-ascorbyl dodecanedioate. It has the role of bolaamphiphile. Its functional parent is L-ascorbic acid. Its functional parent is dodecanedioic acid.  It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>CC(=O)[C@@H](O)COP(O)(O)=O</smiles> is (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate acid of (2S)-2-hydroxy-3-oxobutyl phosphate(2-). It is also related to or classified as 2-hydroxy-3-oxobutyl phosphate .
The molecule <smiles>C(CC(=O)[O-])CSSCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is a conjugate base of a 4,4'-disulfanyldibutanoic acid.
The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@H]1[C@@H](CCCCCCCC)O1)=O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond 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 18:0 . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion.
The molecule <smiles>ClC1=CC=CC(Cl)=C1CSC1=NN=C(S1)C1=NC=CN=C1</smiles> is A member of the class of  thiadiazoles  that is 1,3,4-thiadiazole substituted by pyrazin-2-yl and (2,6-dichlorobenzyl)sulfanediyl groups at positions 2 and 5, respectively. It is a selective activator of mechanosensitive channel piezo1. It has the role of piezo1 agonist. It has the role of glycine transporter 2 inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as dichlorobenzene . It is also related to or classified as thiadiazoles, pyrazines, aromatic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It is the carbohydrate portion of ganglioside GA1. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCOCCC(C)=O</smiles> is A ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is also related to or classified as ketone . It is also related to or classified as ether .
The molecule <smiles>[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O</smiles> is an organic sodium salt which is the disodium salt of squaric acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC</smiles> is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It derives from a 2-butoxyethanol.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Leu-Ala. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=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)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CN)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)O)CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)N)CC(C)C)CCCCN)CC8=CC=CC=C8)CC(C)C)CCCCN)CO)CCCCN)CC9=CNC%10=CC=CC=C%109)CC%11=CNC%12=CC=CC=C%12%11)CC%13=CC=CC=C%13)CCC(=O)O</smiles> is peptide that acts as a mechanosensitive ion channel blocker. It is also related to or classified as polypeptide .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.
The molecule <smiles>CC(=O)[C@@H](O)COP([O-])([O-])=O</smiles> is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C(=O)[C@H](C(=O)O)O)O</smiles> is the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a (R)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[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]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of three N-acetyl-beta-D-galactosamine residues linked (1->4). It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=C(O)C=C2)CC(C)C</smiles> is Cyclo(D-Tyr-L-Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O</smiles> is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)CCC(CCCCC)=O</smiles> is 13,14-dihydro-15-keto PGF2alpha isopropyl ester. Its functional parent is 13,14-dihydro-15-keto-PGF2alpha. It is also related to or classified as ketone . It is also related to or classified as isopropyl ester . It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC(=O)C(O)COP(O)(O)=O</smiles> is 2-hydroxy-3-oxobutyl phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxoalkyl phosphate, hydroxyalkyl phosphate.
The molecule <smiles>CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32</smiles> is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+).
The molecule <smiles>C=1(C2=CC(=C(C(=C2)OC)O)OC)OC3=C(C(=O)C1OC)C(O)=CC(=C3)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OCC(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. Its functional parent is glycerol. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as 1-monoglyceride .
The molecule <smiles>C=1C(=CC=CC1[C@H](C[NH2+]C)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is a conjugate acid of phenylephrine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C/C(=C\\CC/C(=C/CC1C(=CC(=O)O1)CO)/CO)/CC[C@@H]2[C@@](CCCC2(C)C)(C)O</smiles> is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide.
The molecule <smiles>[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is isocitrate(1-). It is a conjugate acid of isocitrate(2-). It is also related to or classified as tricarboxylic acid monoanion.
The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C(CCCCCCCCCCCCC)CCCCCCCCCC(OCC(O)CO)=O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has the role of plant metabolite. Its functional parent is glycerol. Its functional parent is tetracosanoic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as 1-monoglyceride .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)C</smiles> is A branched alkane consisting of icosane bearing a single methyl substituent at position 2. It is also related to or classified as alkane .
The molecule <smiles>C1=CC(=CC=C1C(=O)O)Cl</smiles> is a monochlorobenzoic acid carrying a chloro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-chlorobenzoate.
The molecule <smiles>C1(C(C=CC1=O)CC([O-])=O)C/C=C\CC</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3. It is also related to or classified as jasmonic acid anion .
The molecule <smiles>[Ca++].[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O.[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O</smiles> is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It is also related to or classified as organic calcium salt.
The molecule <smiles>N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O</smiles> is DD-dityrosine. It is also related to or classified as dityrosine . It is also related to or classified as D-tyrosine derivative.
The molecule <smiles>ClC1=CC=C(C2=N[C@H](C=3N(C=4SC(=C(C42)C)C)C(=NN3)C)CC(=O)NC5=CC=C(O)C=C5)C=C1</smiles> is 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C12=C(OC(C3=CC=C(O)C=C3)=C(C1=O)OC)C=C([O-])C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC/C=C/C=C/C=C\\C=C/CCCCC(=O)CCC(=O)O</smiles> is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.