mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](CO)O)O)O</smiles> is a CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of a (2R)-CDP-glycerol(2-).
The molecule <smiles>C1CCC(CC1)(CC(=O)O)CN</smiles> is a gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a calcium channel blocker, an environmental contaminant and a xenobiotic. It derives from a gamma-aminobutyric acid.
The molecule <smiles>[O-]C(=O)CC(\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=C(C=C(C=C1)C(C(CO)O)O)OC</smiles> is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol.
The molecule <smiles>[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is conjugate acid of gamma-L-glutamylputrescine. It is a conjugate acid of gamma-L-glutamylputrescine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37444. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.
The molecule <smiles>CC1=CC(=C(C=O)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=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 benzoate ester.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 12S-isomer of leukotriene B4. It has a role as a metabolite. It is a dihydroxy monocarboxylic acid, a hydroxy fatty acid, a leukotriene, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.
The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]6[C@@](O6)([C@H]([C@@]2(C1=O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C</smiles> is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)C)O)O)O</smiles> is a branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively.
The molecule <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(NC4=C(C=CC=C4)C(O)=O)(=O)O</smiles> is N-adenylylanthranilic acid. Its functional parent is anthranilic acid. It is a conjugate acid of N-adenylylanthranilate. It is also related to or classified as organic phosphoramidate.
The molecule <smiles>CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O</smiles> is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine.
The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is spermidine(3+). It is also related to or classified as carboxylic acid anion .
The molecule <smiles>CC/C=C\\CO</smiles> is a 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has a role as a human metabolite, a fragrance, a plant metabolite, an insect attractant, a flavouring agent and a mammalian metabolite. It is a 2-penten-1-ol and a volatile organic compound.
The molecule <smiles>C#C</smiles> is acetylene.  It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as gas molecular entity.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Nd]</smiles> is neodymium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@@H](C[C@H](C(=O)[O-])N)N</smiles> is a 2,4-diaminopentanoate that is the conjugate base of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate base of a (2R,4S)-2,4-diaminopentanoic acid.
The molecule <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=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 benzoate ester.
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37448. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C[C@H](O)C([O-])=O</smiles> is A acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as 3-carboxy-3-hydroxypropanoyl-CoA(5-) .
The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has a role as a metabolite, an anti-HIV agent, an antileishmanial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC</smiles> is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has a role as a plant metabolite. It is a tetramethoxyflavone, a member of 3'-methoxyflavones and a monohydroxyflavone. It is a conjugate acid of a 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-).
The molecule <smiles>C1[C@H]([NH2+]CC1O)C(=O)[O-]</smiles> is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 4-hydroxy-L-proline.
The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O.O.O</smiles> is the dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains an enalaprilat (anhydrous).
The molecule <smiles>C[C@@H](O)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 tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite. It is also related to or classified as short-chain (R)-3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) .
The molecule <smiles>[Ce]</smiles> is cerium. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.
The molecule <smiles>[H][C@@]12OC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O</smiles> is an organic heterobicyclic compound that is (1R,5S)-2-oxabicyclo[3.1.0]hexane carrying amino, carboxy, and carboxy groups at positions 4R, 4R and 6R, respectively. It is a potent agonist of group II metabotropic glutamate receptors mGluR2 and mGluR3 (EC50 = 2.69 nM and 4.48 nM, respectively) that exhibits antipsychotic-like action in animal models of schizophrenia. It has the role of anxiolytic drug. It has the role of antipsychotic agent. It has the role of metabotropic glutamate receptor agonist. It has the role of neuroprotective agent. It is also related to or classified as organic heterobicyclic compound, bridged compound, amino dicarboxylic acid.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O</smiles> is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>S(=O)(=O)(NC=O)C1=C(NC=2C=C(C=CC2)C(F)(F)F)C=CN=C1</smiles> is Formamide, N-((4-((3-(trifluoromethyl)phenyl)amino)-3-pyridinyl)sulfonyl)-.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having tetradecanoyl (myristoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a tetradecanoate ester.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which a double bond is introduced at position 6. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1</smiles> is the N-benzoyl-4-hydroxy derivative of anthranilic acid. Its functional parent is anthranilic acid. It is a conjugate acid of N-benzoyl-4-hydroxyanthranilate. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC\C=C/CC(O)CCCCCCCCC(O)=O</smiles> is an octadecenoic acid that is (12Z)-octadec-12-enoic acid substituted by a hydroxy group at position 10. It is a metabolite of linoleic acid produced by the gut lactic acid bacterium Lactobacillus plantarum. It has the role of antifungal agent. It has the role of anti-inflammatory agent. It has the role of bacterial metabolite. It is a conjugate acid of (12Z)-10-hydroxyoctadec-12-enoate. It is also related to or classified as hydroxy monounsaturated fatty acid, octadecenoic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-).
The molecule <smiles>C(CC(C(=O)O)O)CC(=O)O</smiles> is an adipic acid derivative having a 2-hydroxy substituent. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-).
The molecule <smiles>O=C(CCCCCCCCC(O)=O)C/C=C\CCCCC</smiles> is 10-oxo-12(Z)-octadecenoic acid. It is also related to or classified as octadecenoic acid, oxo monocarboxylic acid.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCC(C)O</smiles> is A leukotriene anion that is the conjugate base of 19-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 3-O-(beta-D-glucuronide).
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O</smiles> is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an antioxidant, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a radical scavenger, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a baicalein(1-).
The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6</smiles> is a furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has a role as a plant metabolite and an antioxidant. It is a member of benzodioxoles, a furofuran and an organic hydroxy compound.
The molecule <smiles>C[NH2+]CC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is A secondary ammonium ion resulting from the protonation of the secondary amino group of mefuparib. The major species at pH 7.3. It is a conjugate acid of mefuparib. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]</smiles> is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride.
The molecule <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC=C1OC2=CC=C(O)C=C2</smiles> is major microspecies at pH 7.3. Its functional parent is 3,5-diiodo-L-thyronine zwitterion. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=O)C[C@@H](C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 6alpha-hydroxy steroid, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3.
The molecule <smiles>C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 5-dehydro-D-gluconate. It is an enantiomer of a 5-dehydro-L-gluconic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)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 <smiles>[NH3+]CCC\C=[NH+]\CCC[NH3+]</smiles> is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has the role of human metabolite. It is a conjugate acid of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It is also related to or classified as ammonium ion derivative, iminium ion.
The molecule <smiles>COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> is A methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. Its functional parent is anthranilate. It is also related to or classified as methoxybenzoate, amidobenzoate.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.
The molecule <smiles>CC(=O)SCCCO</smiles> is A thioester that is ethanethioic S-acid in which the thiol group is substituted by a (3-hydroxypropyl)sulfanediyl group. It has the role of plant metabolite. Its functional parent is ethanethioic S-acid. It is also related to or classified as primary alcohol . It is also related to or classified as thioester .
The molecule <smiles>CCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>CC(=O)NCCCCCN</smiles> is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CC(C)(O)C([O-])=O</smiles> is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.