mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65</smiles> is a organic heterotricyclic compound that is 5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole substituted at position 6 by a 1-naphthylcarbonyl group. It has a role as an analgesic, a neuroprotective agent and an apoptosis inhibitor. It is an organic heterotricyclic compound, a member of morpholines, a naphthyl ketone and a synthetic cannabinoid.
The molecule <smiles>CC(=O)C(C)(C)C(C)(C)C</smiles> is A methylketone that is pentan-2-one substituted by methyl groups at positions 3, 3, 4 and 4. It is also related to or classified as methyl ketone.
The molecule <smiles>C([C@H](CSC(C(CCCCC)O)CCO)N)(=O)O</smiles> is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-cysteine derivative.
The molecule <smiles>CC(C)([C@@H](CC[C@@](CBr)(C(=C)Cl)Cl)Br)Cl</smiles> is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It is an organochlorine compound and an organobromine compound.
The molecule <smiles>CCC(C)N(CC(=O)NCC1=CC=C(C=C1)OC)C(=O)C2=CSN=N2</smiles> is N-butan-2-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of D-fructofuranose 2-phosphate. Its functional parent is beta-D-fructofuranose. It is a conjugate acid of beta-D-fructofuranose 2-phosphate(2-). It is also related to or classified as D-fructofuranose 2-phosphate .
The molecule <smiles>CC(O)(P(O)(O)=O)P(O)(O)=O</smiles> is A  1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has the role of antineoplastic agent. It has the role of chelator. It has the role of bone density conservation agent. It is a conjugate acid of etidronic acid(2-). It is also related to or classified as 1,1-bis(phosphonic acid) .
The molecule <smiles>CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F</smiles> is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)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)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[NH3+]CCC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of trimethylenediamine. It is also related to or classified as alkane-alpha,omega-diammonium(2+).
The molecule <smiles>O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC(OC)=C(O)C=C3</smiles> is 5,7,4'-Trihydroxy-3'-methoxy-6,8-di-C-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(CON(C1=O)CC2=C(C=C(C=C2)Cl)Cl)C</smiles> is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an oxazolidinone and a dichlorobenzene.
The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate(2-) .
The molecule <smiles>C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].[Na+]</smiles> is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac(1-).
The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC</smiles> is octadeca-9,11-dienoic acid. It is a conjugate acid of octadeca-9,11-dienoate. It is also related to or classified as conjugated linoleic acid.
The molecule <smiles>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=C1OC</smiles> is A 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has the role of Escherichia coli metabolite. It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol .
The molecule <smiles>[C@H](C(=O)[O-])([NH3+])NC(=O)N</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is a tautomer of a (S)-2-ureidoglycine.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has the role of mouse metabolite. Its functional parent is octadecanoic acid. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/CC(=O)O</smiles> is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has a role as a metabolite. It derives from an (E)-glutaconic acid.
The molecule <smiles>CC(=CCC/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\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[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)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-1-glycerylphosphonato]}-[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 an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from an octadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=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 acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a myristoyl-CoA.
The molecule <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31</smiles> is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>C(CC(=O)C(=O)O)CN</smiles> is the 2-oxo-5-amino derivative of valeric acid. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a delta-amino acid. It derives from a valeric acid. It is a conjugate acid of a 5-amino-2-oxopentanoate. It is a tautomer of a 5-amino-2-oxopentanoic acid zwitterion.
The molecule <smiles>OC(=O)C#CC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate acid of acetylenedicarboxylate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCC</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has the role of mouse metabolite. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COC(CCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has the role of mouse metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)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-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>O=C1CCO1</smiles> is beta-propiolactone. Its functional parent is 3-hydroxypropionic acid. It is also related to or classified as propan-3-olide.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration.
The molecule <smiles>COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2.[Na+]</smiles> is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It contains a glymidine(1-).
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It has the role of mouse metabolite. Its functional parent is alpha-linolenic acid. Its functional parent is heptadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCC(=O)C(=O)O</smiles> is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is octadecanoic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as phosphatidylserine(18:0/22:4) .
The molecule <smiles>C(COP(=O)([O-])[O-])[NH3+]</smiles> is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phosphoethanolamine.
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C</smiles> is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as a plant metabolite and an anticoagulant. It is a member of coumarins and an aromatic ether. It derives from a 7-demethylsuberosin.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C</smiles> is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug. It is a member of uridines and an acetate ester.
The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of the four triphosphate OH groups of ribavirin 5'-triphosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCNC[C@@H](CCN)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a hypusinate.
The molecule <smiles>CC1=C(C=CC(=C1)S(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfoxide in sports drugs testing can be used to prove GW 501516 doping. It is a sulfoxide, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516.
The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
The molecule <smiles>[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> is A chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is also related to or classified as chlorophenoxyacetate anion.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)O</smiles> is A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has the role of Escherichia coli metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It has the role of Daphnia galeata metabolite. It has the role of algal metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of palmitoleate. It is also related to or classified as hexadec-9-enoic acid .
The molecule <smiles>O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C</smiles> is 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[S+](CCC[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine.
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)O)OCCCCCN)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate.
The molecule <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCC[NH3+])CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCC[NH3+]</smiles> is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.
The molecule <smiles>COC1=C(C=CC(=C1)CC=O)O</smiles> is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a triphosphate group. It is the active metabolite of the antiviral agent ribavirin. It has the role of eukaryotic initiation factor 4F inhibitor. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It has the role of antiviral agent. It has the role of drug metabolite. It has the role of human blood serum metabolite. Its functional parent is ribavirin. It is a conjugate acid of ribavirin 5'-triphosphate(4-). It is also related to or classified as primary carboxamide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as ribose triphosphate, aromatic amide, 1-ribosyltriazole.
The molecule <smiles>COC1=C(C(=CC=C1)OC)O</smiles> is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)O)O</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively. It is an oligosaccharide, a member of acetamides and an amino tetrasaccharide.
The molecule <smiles>CCCCO</smiles> is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.
The molecule <smiles>CC1=NC=C(C(=N1)N)CN</smiles> is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.