mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O</smiles> is an aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine. It has the role of antiinfective agent. It has the role of drug allergen. It is also related to or classified as polyphenol, aryl sulfide, monochlorobenzenes, bridged diphenyl antifungal drug.
The molecule <smiles>BrC1=C(O)C(=CC(=C1)O)CO</smiles> is 2-bromogentisyl alcohol. It is also related to or classified as organohalogen compound . It is also related to or classified as benzenediols.
The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N.[Fe+3]</smiles> is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is also related to or classified as homoallylic alcohol . It is also related to or classified as Fe(III)-complexed hydroxamate siderophore.
The molecule <smiles>C[C@H]1C[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@]3(CCl)O)OC(=O)C)OC(=O)C)C(C)C)[C@@H](O2)[C@](CCC1=O)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-17-hydroxyheptadec-2-enoic acid. It is a conjugate acid of oscr#29(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>OC(=O)CCCC[C@H]1CCSS1</smiles> is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. Its functional parent is octanoic acid. It is also related to or classified as lipoic acid . It is also related to or classified as dithiolanes, heterocyclic fatty acid, thia fatty acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-myristoyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>[H]O[O]</smiles> is hydroperoxyl. It is also related to or classified as oxygen radical, reactive oxygen species.
The molecule <smiles>OC(=O)CCCCC\C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is Tetracosahexaenoic acid, n-3. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCC1(C=2C=C(C=C(C2C(=O)O1)OC=3C(=C(C(=CC3O)O)C(=O)O)CCCCC)OC)O</smiles> is A member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has the role of radical scavenger. It has the role of lichen metabolite.  It is also related to or classified as phenols . It is also related to or classified as benzoic acids, aromatic ether, 2-benzofurans.
The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has the role of siderophore. It is also related to or classified as hydroxamic acid anion.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC</smiles> is A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. Its functional parent is aldehydo-D-glucose. It is also related to or classified as D-aldohexose derivative.
The molecule <smiles>C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O</smiles> is a semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative.
The molecule <smiles>NC(CCCNC(N)=O)C(O)=O</smiles> is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has the role of hapten. It has the role of Daphnia magna metabolite. It is a conjugate acid of citrullinate. It is also related to or classified as citrullines.
The molecule <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)OC)O)=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O)=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> is Steppogenin 4'-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the amino group of pre-putrebactin; Major microspecies at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12</smiles> is A hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has the role of plant metabolite. Its functional parent is aurone. It is also related to or classified as hydroxyaurone.
The molecule <smiles>CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C</smiles> is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions. It is a sterol, a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and an epoxy steroid.
The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])(=O)[H]</smiles> is A omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion .  It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as aldehydic acid anion.
The molecule <smiles>C(CCCCCC(CCCC)C)CCC(O)=O</smiles> is A branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. Its functional parent is tetradecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(CC=C(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin L. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)CO</smiles> is Eriodictyol 5-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 16-hydroxyhexadecanoic acid. It is a conjugate acid of oscr#28(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN</smiles> is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. Its functional parent is staurosporine. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as organic heterooctacyclic compound, indolocarbazole.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate .
The molecule <smiles>OC(=O)CCCC[C@@H](S)CCS</smiles> is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of (R)-dihydrolipoate. It is also related to or classified as dihydrolipoic acid .
The molecule <smiles>S(O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(O)(=O)=O</smiles> is Epitestosterone sulfate. It is a conjugate acid of epitestosterone sulfate(1-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA.
The molecule <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC</smiles> is methyl (+)-7-isojasmonate. It is also related to or classified as methyl ester . It is also related to or classified as jasmonate ester.
The molecule <smiles>C(CCCCCCCCCCC(=O)O)(=O)[H]</smiles> is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. Its functional parent is dodecanoic acid. It is a conjugate acid of 12-oxododecanoate.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as aldehydic acid, oxo monocarboxylic acid, omega-oxo fatty acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Eriodictyol 3'-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of oscr#27(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O=C(O[C@H]1[C@@]2([C@@](OC(=O)C)([C@@H](OC(=O)C)[C@H](C1)C(O)(C)C)[C@H](C[C@H]([C@H]2OC(=O)C)O)C)COC(=O)C)C3=CC=CC=C3</smiles> is 1beta,5alpha,6alpha,14-tetraacetoxy-9alpha-benzoyloxy-7beta H-eudesman-2beta,11-diol. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)O)C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N(O)CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)O)(NC1=O)[H])=O)[H])N</smiles> is A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has the role of siderophore. It is a conjugate acid of desferricoprogen B(3-). It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol .  It is also related to or classified as carboxylic ester .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as hydroxamic acid, primary amino compound.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O</smiles> is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-).
The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(C(Cl)Cl)C)C)C</smiles> is Dysideaproline A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(COC6OC(C(O)C(O)C6O)CO)=C</smiles> is Dalbinol O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as rotenoid.
The molecule <smiles>C(=C\\C(=O)O)\\C=C(/C(=O)[O-])\\[O-]</smiles> is a dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is a conjugate base of a (2E,4Z)-2-hydroxymuconic acid.
The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)[C@@H](C)CC=C21</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as vaccenate(1-) . It is also related to or classified as octadecenoate .
The molecule <smiles>[Na+].CC[O-]</smiles> is an organic monosodium salt that has ethoxide as the counterion. It has the role of nucleophilic reagent. It is also related to or classified as organic sodium salt.
The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of laxative. It has the role of plant metabolite. Its functional parent is emodin anthrone. It is a conjugate acid of emodin(1-). It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, indolium ion.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC=C(C)C)C=CC7C6C5)C)C)O2</smiles> is Tolypocladin K. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 15-hydroxypentadecanoic acid. It is a conjugate acid of oscr#26(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C1(C=2N(C=C(N1C)CCCNC(N)=[NH2+])C=CC2O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is peramine(1+). It is also related to or classified as guanidinium ion .
The molecule <smiles>C1=2C(=CC(=CC2C(C=3C(=C(C=C(C3C1=O)O)O)C=4C=5C(C=6C=C(C=C(C6C(C5C(=CC4C)O)=O)O)O)=O)=O)C)O</smiles> is A member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. Its functional parent is emodin. It is also related to or classified as bianthracenes.
The molecule <smiles>CC(C)=CCC\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\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is conjugate base of D-mannosyl undecaprenyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](O)[C@H]([C@]2(O)C(O)=C(C(=N)C(C2)=O)C(=O)O)O[C@@H]1C)=C\C</smiles> is Paulomycin G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a pararosaniline(1+).
The molecule <smiles>O1C(=O)C=2C3=C(C=CC2C4=CC=C(OC)C=C4)C=CC=C3C1=O</smiles> is 2-(4-Methoxyphenyl)naphthalic anhydride. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>OC12C(C(O)(CC1O)C)C(OC3OC(C(O)C(O)C3O)CO)OC=C2</smiles> is (1R,4Ar,5S,7R)-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C1O)COC(=O)CC(O)=O)C5OCC(O)(C5O)CO</smiles> is 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)O)C(C1(N(C)C3=O)CO)=O</smiles> is TAN-1496-D.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a cellobiose. It is a conjugate acid of a 3-O-beta-D-glucosyl-D-glucuronate.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of oscr#25(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',4',6'-Pentahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O[C@@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.
The molecule <smiles>CCN(N=O)C(C)OC</smiles> is 1-methoxy-N-nitrosodiethylamine. It has the role of mutagen. It is also related to or classified as nitrosamine .
The molecule <smiles>[H][As](O)(O)=O</smiles> is arsonic acid. It is a conjugate acid of arsonate(1-). It is also related to or classified as arsonic acids.
The molecule <smiles>CC1CCCCCCC=CCCCCCCCC(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COC(C)=O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(C)=O)O1)O)O)=O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is also related to or classified as lactone . It is also related to or classified as sophorolipid.
The molecule <smiles>C1=C(C(=CC(=C1CC(=O)[O-])O)O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. Its functional parent is phenylacetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC</smiles> is A dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has the role of metabolite. It has the role of anticonvulsant. It is also related to or classified as dialkyl ketone .