mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)N)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-glutamine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2</smiles> is A sesterterpene that is 2,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl at position 6 (the 1S,5S,6R-stereoisomer). It has the role of bacterial metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, bridged compound, carbobicyclic compound, polyene.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C(O)=O)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7)C(O)=O</smiles> is Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>Cc1ccccc1N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has the role of hapten. It is also related to or classified as toluenes, isocyanates.
The molecule <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Quercetin 3-(6''-malonylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)OCCN)O)O)O</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3). It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>O1[C@]2(O[C@@H]3[C@@H]4[C@@H](O)N=C(N[C@@]4([C@@H]2O)C([C@H]1[C@]3(O)CO)O)N)O</smiles> is (+/-)-tetrodotoxin. Its functional parent is tetrodotoxin. It is also related to or classified as quinazoline alkaloid.
The molecule <smiles>N(c1ccccc1)c1ccccc1</smiles> is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of radical scavenger. It has the role of carotogenesis inhibitor. It has the role of EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as aromatic amine, secondary amino compound, bridged diphenyl fungicide.
The molecule <smiles>C=1C(NC=2C=CC(NC(=S)N3CCN(CC3)C)=CC2)=CC=C([N+](=O)[O-])C1</smiles> is A thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has the role of antinematodal drug. Its functional parent is diphenylamine. It is also related to or classified as C-nitro compound, N-methylpiperazine, secondary amino compound, thioureas.
The molecule <smiles>[O-]C(=O)C#CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is also related to or classified as C4-dicarboxylate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CO)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-serine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor; major species at pH 7.3. It is a conjugate acid of Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(4-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H]O[Sb](=O)(O[H])O[H]</smiles> is antimonic acid. It is a conjugate acid of antimonate(1-). It is also related to or classified as antimony oxoacid.
The molecule <smiles>[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)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OCCCCCN</smiles> is A beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>O=C1O[C@](CC(=O)OC2=CC(O)=CC(=C2)C)(C)C=C1O</smiles> is Penicilactone B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>S1CC(=O)C(S)=C1C</smiles> is 5-Methyl-4-sulfanyl-2,3-dihydrothiophen-3-one. It is also related to or classified as organic sulfide . It is also related to or classified as enone .
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Myricetin 3-robinobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[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)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OCCN</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>O=C1[C@]2([C@@](OCC1)(C=CC=3[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C3)C)C)C</smiles> is Peniciversiol C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C([O-])=O)C(=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 pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>O(C(COP(=O)(O)O)COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)CCCCCCCC=CCCCCCCCC</smiles> is A phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as phosphatidic acid 36:2 .
The molecule <smiles>[O-][Sb]([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from antimonic acid. It is also related to or classified as antimony oxoanion, trivalent inorganic anion.
The molecule <smiles>O=C1[C@]2([C@@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C[C@@H](C3)CO)C)C</smiles> is Peniciversiol B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)C</smiles> is Baicalein 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is A flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)O</smiles> is A thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is also related to or classified as thiol . It is also related to or classified as monosaccharide derivative, thiosugar.
The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4OC(=O)C)(C)CC2)C</smiles> is Heptemerone B. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCO)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O</smiles> is Brassica napus non-fluorescent chlorophyll catabolite 3. It is also related to or classified as tetrapyrrole .
The molecule <smiles>[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> is (+)-folicanthine. Its functional parent is (+)-chimonanthine. It is also related to or classified as folicanthine .
The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has the role of mouse metabolite. Its functional parent is icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of (5Z,8Z,11Z,13E)-15-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)OC</smiles> is Rhizovarin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NN=C3C(NC4=C3C=CC=C4)=N2</smiles> is dCeMM2 (Compound 2) is a glue degrader. dCeMM2 induces ubiquitination and degradation of cyclin K by prompting an interaction of CDK12-cyclin K with a CRL4B ligase complex[1]. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. Its functional parent is 6-thio-beta-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>O=C1C=CO[C@@]2([C@]1([C@@H]3C(=C[C@@H](CO)C[C@@H]3O)C=C2)C)C</smiles> is Peniciversiol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has the role of sweetening agent. 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. It is also related to or classified as maltooligosaccharide, glycosylglucose.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is 8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N#CC1=CC=CC=C1C#N</smiles> is A dinitrile that is benzene which is substituted by cyano groups at positions 1 and 2.  It is also related to or classified as dinitrile . It is also related to or classified as benzenes.
The molecule <smiles>[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)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O)O)OCCN</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3). It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside that is  quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as malonate ester, monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=C(C=C5[C@H]24)[C@H]6C=CC7=CC=C(N7[C@@H]6C)C)C)C)[C@@H](O)C</smiles> is Curindolizine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O</smiles> is (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. Its functional parent is serotonin. It is also related to or classified as carboxamide . It is also related to or classified as hydroxyindoles.
The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCC=C</smiles> is Chrysotrione A. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O</smiles> is A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the 2-O-sulfo derivative of alpha,alpha-trehalose. Its functional parent is alpha,alpha-trehalose. It is a conjugate acid of alpha,alpha-trehalose-2-sulfate(1-). It is also related to or classified as trehalose sulfate.
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O</smiles> is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O</smiles> is A cyclopentanone that is cyclopentane substituted by a 7-carboxyheptyl, (2Z)-pent-2-en-1-yl, and oxo groups at positions 1, 2, and 3, respectively. Its functional parent is octanoic acid. It is also related to or classified as Jasmonate derivatives, monounsaturated fatty acid, carbocyclic fatty acid, oxo monocarboxylic acid, cyclopentanones, oxo fatty acid.
The molecule <smiles>[C@]1([C@@]2(N(C(=C(CSC=3N(N=NN3)CCO)CO2)C(=O)[O-])C1=O)[H])(CC(=O)CSC(F)F)OC.[Na+]</smiles> is Flomoxef sodium. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. Its functional parent is oleic acid. It is a conjugate acid of N-oleoyl-L-phenylalaninate.  It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as fatty amide.
The molecule <smiles>ClC1=C(O)C=C(O)C2=C1CC(=O)CCCC(=O)[C@H](CC[C@H](OC2=O)C)O</smiles> is Ilyoresorcy G. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O=CC1=C(O)C(=C(OC)C=C1CC)C</smiles> is 6-ethyl-2-hydroxy-4-methoxy-3-methylbenzaldehyde. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2</smiles> is moCo in eukaryotic sulfite oxidase. Its functional parent is Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-). It is also related to or classified as Mo-molybdopterin cofactor, molybdopterin cofactor.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C(C)C)C2)=O</smiles> is Cochleamycin B2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OP(O)(=S)OP(O)(O)=S</smiles> is dithiodiphosphoric acid. It has the role of antiviral agent. It is also related to or classified as phosphoric acid derivative.
The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylethanolamine (16:1/16:1) .
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC</smiles> is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as cohibin.
The molecule <smiles>C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O</smiles> is verapyrone B aglycone. It has the role of fungal metabolite. It is also related to or classified as pyranone .
The molecule <smiles>P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@@H]([C@H]2NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO)(O)O</smiles> is S. salinus M19-40T lipid A. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>Cc1ccc(C)c(c1)N=C=O</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has the role of hapten. It is also related to or classified as isocyanates.
The molecule <smiles>O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1</smiles> is Retusin 8-O-arabinoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions. It is also related to or classified as ammonium salt.
The molecule <smiles>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 an acyl-CoA having acetyl as its S-acetyl component. It has the role of coenzyme. It has the role of effector. It has the role of acyl donor. It has the role of fundamental metabolite. Its functional parent is coenzyme A. Its functional parent is acetic acid. It is a conjugate acid of acetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-]</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as pyranone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O</smiles> is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as cohibin.
The molecule <smiles>O=C1O[C@](C2=CC=CC=C2)(C(=O)OC)C=3C1=C4N(C5=C(C(C(=O)N)=CC=C5)NC4=CC3)C</smiles> is Dermacozine D. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>NC(=O)C1CCCNC1</smiles> is the amide resulting from the formal condensation of nipecotic acid with ammonia. It is also related to or classified as piperidinecarboxamide.
The molecule <smiles>[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of zinc sulfate. It is also related to or classified as hydrate, metal sulfate.
The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as artemoin.