mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Ge++]</smiles> is germanium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as germanium cation, divalent metal cation.
The molecule <smiles>[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> is 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1</smiles> is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. Its functional parent is imatinib. It is also related to or classified as pyridines, pyrimidines, N-alkylpiperazine.
The molecule <smiles>OC(=O)C1=CCCNC1</smiles> is A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has the role of plant metabolite. It has the role of GABA reuptake inhibitor. It is also related to or classified as pyridine alkaloid, tetrahydropyridine, beta-amino acid, secondary amino compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=C(SC=N1)CCO</smiles> is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> is A carotenol obtained by formal hydration across the double bonds at position 1 of neurosporene. It has the role of bacterial metabolite. Its functional parent is neurosporene.  It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@H](C(=O)NC3=C(C(=O)N[C@H](C(N4[C@H](C(NC5=C1C=CC=C5)=O)CCC4)=O)CC6=CC=CC=C6)C=CC=C3)CCC2)CC7=CC=CC=C7</smiles> is Aspersymmetide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[U+5]</smiles> is uranium(5+). It is also related to or classified as monoatomic pentacation . It is also related to or classified as uranium cation.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 2,5,7,4'-Tetrahydroxyflavanone 7-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](OCCCCCCCCCCCCCCCCCCCC(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 20-hydroxyicosanoic acid (20-hydroxyarachidic 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 20-hydroxyicosanoic acid. It is a conjugate acid of oscr#36(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CCCC2</smiles> is 13-Demethoxyascomycin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C(/CCO)\C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of anhydromevalonic acid. It has the role of coenzyme. It has the role of Aspergillus metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> is A hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@@H]([C@](O)(C)[C@H]2[C@@H]([C@@H]1O)[C@H]3[C@@H](CC(C)=CC3)C=C2C)[C@@H](CC)C</smiles> is Pyrenulic acid E. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O([C@@H]1C(O)C(O)[C@@H](O[C@H]1C)OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Scutellarein 7-xylosyl-(1->4)rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as an orphan drug, a prostacyclin receptor agonist, a platelet aggregation inhibitor, a vasodilator agent and a prodrug. It is a monocarboxylic acid amide, an ether, a member of pyrazines, an aromatic amine, a tertiary amino compound and a N-sulfonylcarboxamide. It derives from an ACT-333679.
The molecule <smiles>[O-]C(=O)CCC(=O)N(O)CCCC[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(=O)(O)/C=C\C=1N=CNC1</smiles> is A urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of cis-urocanate. It is also related to or classified as urocanic acid .
The molecule <smiles>C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> is A carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. Its functional parent is neurosporene.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1(CC(=CC2)C(C)C)[H])(O)C)O)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by  methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has the role of plant metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)CO</smiles> is Isocarthamidin 8-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](OCCCCCCCCCCCCCCCCC\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)-20-hydroxyicos-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)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of oscr#35(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>OCc1ccco1</smiles> is A furan bearing a hydroxymethyl substituent at the 2-position. It has the role of Maillard reaction product. It is also related to or classified as primary alcohol . It is also related to or classified as furans.
The molecule <smiles>O1[C@]2([C@]([C@@H]([C@H]([C@H]1O)O)O)([C@H]([C@]([C@H](C2)O)(C)O)O)O)[H]</smiles> is A heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7.  It is also related to or classified as lactol . It is also related to or classified as organic heterobicyclic compound, heptol.
The molecule <smiles>CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.
The molecule <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C</smiles> is TMC-256A1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC3=CC=C(C4OC5=C(C(=O)C4)C=CC(O)=C5)C=C3)CO)COC(=O)C=6C=7C(NC6)=CC=CC7)(O)(=O)=O</smiles> is [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(CCl)C)C)C</smiles> is Dysideaproline F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(CC)=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 pent-2-enoyl-CoA. Its functional parent is coenzyme A. It is a conjugate acid of pent-2-enoyl-CoA(4-).  It is also related to or classified as alk-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide.
The molecule <smiles>OC1C=CC=C(C=C)C1O</smiles> is A diol that is cyclohexa-3,5-diene-1,2-diol in which the hydrogen at position 3 is replaced by a vinyl group. It is also related to or classified as diol .
The molecule <smiles>CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12</smiles> is A dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has the role of antineoplastic agent. It has the role of retinoic acid receptor alpha/beta agonist. Its functional parent is terephthalic acid. Its functional parent is 4-carbamoylbenzoic acid. It is also related to or classified as retinoid . It is also related to or classified as dicarboxylic acid monoamide, tetralins.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 18-hydroxyoleic acid with beta-sophorose. Its functional parent is 18-hydroxyoleic acid. It is a conjugate acid of (9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside. It is also related to or classified as sophoroside . It is also related to or classified as sophorolipid.
The molecule <smiles>[H]C(=O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A cobalamin in which the central cobalt atom has an oxidation state of +1. It has the role of cofactor. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of cob(I)alamin(1-). It is also related to or classified as cobalamin .
The molecule <smiles>C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 6-oxocampestanol. Its functional parent is campestanol. It is also related to or classified as C28-steroid . It is also related to or classified as 6-oxo steroid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCO)(C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has the role of coenzyme. It has the role of Aspergillus metabolite. Its functional parent is mevalonic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 5,6,7,3',4',5'-Hexamethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CC(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxy-8-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC(C)(C)C</smiles> is an ether having methyl and tert-butyl as the two alkyl components. It has the role of metabolite. It has the role of non-polar solvent. It has the role of fuel additive. It is also related to or classified as ether .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.
The molecule <smiles>Cl.C1=CC=C(C(=C1)CC(NC)C)OC</smiles> is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is also related to or classified as amphetamines, hydrochloride.
The molecule <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is MG(0:0/18:3(6Z,9Z,12Z)/0:0).  It is also related to or classified as 2-monoglyceride . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>OCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is oleate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>[H]C(C)=NN(C)C([H])=O</smiles> is gyromitrin. Its functional parent is acetaldehyde hydrazone. It is also related to or classified as aldehyde . It is also related to or classified as hydrazone .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has the role of mouse metabolite. Its functional parent is cyclohexane-1-carbonyl-CoA. It is a conjugate acid of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(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 19-hydroxynonadecanoic 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 19-hydroxynonadecanoic acid. It is a conjugate acid of oscr#34(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H](CO)O)(O)=O)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/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</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>C[C@@H](CO)C(=O)[O-]</smiles> is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate.
The molecule <smiles>[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-D-glucopyranose. It is also related to or classified as 2-deoxy-2-fluoro-D-glucopyranose . It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucose .
The molecule <smiles>COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN</smiles> is an analogue of gefitinib in which the morpholino group is replaced by NH2. Its functional parent is gefitinib. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as quinazolines.
The molecule <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is dication of 3''-adenylylstreptomycin. It is a conjugate acid of 3''-adenylylstreptomycin. It is also related to or classified as guanidinium ion .
The molecule <smiles>[O-]C(=O)CCCC[C@@H]1CCSS1</smiles> is A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of cofactor. It is also related to or classified as lipoate .
The molecule <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-L-leucine, obtained by deprotonation of the carboxy group; 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>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-).
The molecule <smiles>[H]P([H])([O-])=O</smiles> is A phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside. The major species at pH 7.3. Its functional parent is 18-hydroxyoleate. It is also related to or classified as monounsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from tetracosanoic acid. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoyltaurine(1-).
The molecule <smiles>CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl</smiles> is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC\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)-19-hydroxynonadec-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)-19-hydroxynonadec-2-enoic acid. It is a conjugate acid of oscr#33(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2(C1)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide K. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H](CO)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/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</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1ccc(=O)oc1</smiles> is Hellebrigenin 3-acetate. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
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)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is Laricitrin 3-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCC(CO)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A pentaerythritol nitrate in which two of the hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as pentaerythritol nitrate.