anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 3 of the glucosamine. Corresponds to a partial structure of blood group A type 2 oligosaccharide. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-] is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O)O is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1 [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1 is A steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has the role of metabolite .   It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , hydroxy steroid .
The molecule COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O is A flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as flavonoid oxoanion .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
The molecule CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O is conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2. It is also related to or classified as prostaglandin carboxylic acid anion .
The molecule CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO)O is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroxy fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a 5-hydroperoxy-15-HETE.
The molecule 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 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 is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4 is LSM-38199. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1(C)C(O)=CC(=O)C=C1O CC1(C)C(O)=CC(=O)C=C1O is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as enol  . It is also related to or classified as enone  .
The molecule OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol pentakisphosphate .
The molecule OC(=O)CCCCCC(=O)C(O)=O OC(=O)CCCCCC(=O)C(O)=O is an oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2. Its functional parent is suberic acid . It is a conjugate acid of 2-oxosuberate(2-) . It is also related to or classified as oxo dicarboxylic acid .
The molecule OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1O OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1O is A 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has the role of Escherichia coli metabolite . It is also related to or classified as 3-(all-trans-polyprenyl)benzene-1,2-diol .
The molecule CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).
The molecule C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO is A hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HPETE(1-)  . It is also related to or classified as HPETE anion .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)OC)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. It is a sialotriaosylceramide and a methyl ester. It derives from a ganglioside GM2 (18:0).
The molecule S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O is {[4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy}sulfonic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C[O-] C[O-] is an organic anion that is the conjugate base of methanol. It has the role of human metabolite . It is also related to or classified as organic anion .
The molecule [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2 [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2 is A member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has the role of metabolite . It has the role of pesticide . It has the role of antineoplastic agent .   It is also related to or classified as rotenones  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , cyclic ketone .
The molecule S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CCO)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CCO)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O is Naquihexcin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [Zn++].CC([O-])=O.CC([O-])=O [Zn++].CC([O-])=O.CC([O-])=O is an acetate salt in which the cationic component is zinc(2+). It has the role of astringent . It is also related to or classified as zinc molecular entity , acetate salt .
The molecule CCC[C@H]1CCCCN1C CCC[C@H]1CCCCN1C is A piperidine that is (+)-coniine bering an N-methyl substituent. It is also related to or classified as piperidines .
The molecule CC(C)(C)OC(=O)N[C@H](C1=CC(=C(C(=C1)Cl)O)Cl)C(=O)N[C@H](C2=CC(=C(C(=C2)I)O)I)C(=O)OC is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.
The molecule OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O is A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has the role of antifungal agent . It has the role of antimalarial . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It has the role of EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor . It is also related to or classified as hydroxy-1,4-naphthoquinone , monochlorobenzenes .
The molecule O=C1OC(CCCCCCCCCC)=NC1=CC2=CC=C(O)C=C2 O=C1OC(CCCCCCCCCC)=NC1=CC2=CC=C(O)C=C2 is Undecyltyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HETE(1-)  .
The molecule COC(=O)C(CC(=O)O)O is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is a 3-hydroxy carboxylic acid and a carboxylic ester.
The molecule C1[C@](NCC1=O)(C(O)=O)[H] C1[C@](NCC1=O)(C(O)=O)[H] is the L-enantiomer of  4-oxoproline. It is also related to or classified as 4-oxoproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .
The molecule O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O is 1-Hydroxyhexane-1,2,6-tricarboxylate. It is a conjugate acid of (-)-threo-isotrihomocitrate(3-) . It is also related to or classified as carbonyl compound .
The molecule [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has the role of metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid .
The molecule [Na+].[Na+].[O-]C(=O)CC([O-])=O [Na+].[Na+].[O-]C(=O)CC([O-])=O is the organic sodium salt formed between sodium and malonic acid (molar ratio 2:1). It is also related to or classified as organic sodium salt .
The molecule C1=CC=C(C=C1)CCCC(=O)[O-] is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.
The molecule COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO is cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has the role of mouse metabolite . It is a conjugate acid of 11(S)-HETE(1-) . It is also related to or classified as 11-HETE  .
The molecule CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is a purine ribonucleoside 5'-diphosphate and an adenosine 5'-phosphate. It derives from an ADP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-).
The molecule [H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC [H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC is any icosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14. It is also related to or classified as icosatetraenoic acid  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid. It is also related to or classified as steroidal acyl-CoA .
The molecule COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3 COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3 is 3-[5-[anilino(oxo)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester. It is also related to or classified as furans , aromatic amide .
The molecule [H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C [H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as lactam  .  It is also related to or classified as macrocycle  . It is also related to or classified as aminoglycoside .
The molecule O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O is A tetrasaccharide comprised of four D-xylose residues connected by beta(1->4) linkages. It is also related to or classified as tetrasaccharide  .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.
The molecule CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion , icosanoid anion .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28.
The molecule [H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C [H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has the role of antimicrobial agent . It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .
The molecule OCCC[N+]([O-])=O OCCC[N+]([O-])=O is the nitro compound formed from propan-1-ol by nitration at C-3. Its functional parent is propan-1-ol . It is also related to or classified as C-nitro compound .
The molecule CCNc1nc(Cl)nc(NC(C)(C)C)n1 CCNc1nc(Cl)nc(NC(C)(C)C)n1 is A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .
The molecule [Na+].[H]C([O-])=O [Na+].[H]C([O-])=O is an organic sodium salt which is the monosodium salt of formic acid. It has the role of buffer . It has the role of astringent . It is also related to or classified as organic sodium salt .
The molecule C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C(COC[C@@H](C(=O)O)N)N is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O is A oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo-ETE anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C is A member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , polycyclic olefin .
The molecule CC(C)CC(=O)C1=C([C@@]([C@H](C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O is a cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has a role as a plant metabolite. It is an enol, an enone, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4 CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4 is 2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4,5-diphenyl-2-thiazolyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1 [H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1 is an enantiomer of pinoresinol having (-)-1R,3aS,4R,6aS-configuration. It has the role of plant metabolite . It is also related to or classified as pinoresinol .