The molecule <smiles>C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a L-homocitrulline.


The molecule <smiles>C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C[C@H](C)O</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol.


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O2)OC(=O)C)(C)O)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has the role of mouse metabolite . Its functional parent is 2-methoxy-17beta-estradiol . It is a conjugate acid of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , aromatic ether .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCN)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.


The molecule <smiles>[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> <smiles>[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has the role of Escherichia coli metabolite . Its functional parent is D-allose . It is a conjugate acid of D-allose 6-phosphate(2-) . It is also related to or classified as allose phosphate .


The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium.


The molecule <smiles>CC(CCC=C(C)C)CCO</smiles> is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O</smiles> is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.


The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/SC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA.


The molecule <smiles>O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO</smiles> <smiles>O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO</smiles> is Isoastragaloside II.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose.


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).


The molecule <smiles>[H]C(=O)CCO</smiles> <smiles>[H]C(=O)CCO</smiles> is 3-hydroxypropanal.  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as propanals .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=2C(C(C)C(N1)=O)=CC=CC2</smiles> <smiles>C1=2C(C(C)C(N1)=O)=CC=CC2</smiles> is A member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group.  It is also related to or classified as methylindole  . It is also related to or classified as oxindoles .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N</smiles> is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).


The molecule <smiles>OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O</smiles> <smiles>OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O</smiles> is A tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is also related to or classified as benzoic acids , tetracarboxylic acid .


The molecule <smiles>C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-]</smiles> <smiles>C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C</smiles> is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.


The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)[O-]</smiles> is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It derives from a salicylate. It is a conjugate base of an acetylsalicylic acid.


The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O</smiles> is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is sucrose 6(F)-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is sucrose . It is a conjugate acid of sucrose 6(F)-phosphate(2-) . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>[H][N+]([H])([H])[H].OP(O)([O-])=O</smiles> <smiles>[H][N+]([H])([H])[H].OP(O)([O-])=O</smiles> is the ammonium salt of phosphoric acid (molar ratio 1:1). It has the role of fertilizer . It is also related to or classified as ammonium salt .


The molecule <smiles>CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])[O-])[NH+](C)C</smiles> is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>OC(=O)c1cc(O)cc(=O)c(O)c1</smiles> <smiles>OC(=O)c1cc(O)cc(=O)c(O)c1</smiles> is A derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of stipitatate(2-) . It is a conjugate acid of stipitatate(1-) . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate.


The molecule <smiles>OC(CC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> <smiles>OC(CC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> is 3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O</smiles> is D-arabinono-1,4-lactone. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is D-arabinonic acid . It is also related to or classified as arabinono-1,4-lactone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid.


The molecule <smiles>C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.


The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](/C(=C/C(=N1)C(=C2CC(=O)O)CCC(=O)O)/N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of a precorrin-6Y(6-).


The molecule <smiles>[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as quinolines , cyanine dye , ammonium salt , organic iodide salt , 1,3-benzoxazoles .


The molecule <smiles>C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-).


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an apigenin. It is a conjugate acid of an apigenin 7-O-beta-D-glucoside(1-). It is an enantiomer of an apigenin 7-O-beta-L-glucoside.


The molecule <smiles>O=C/1N[C@@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C\C)C)CC=3NC=NC3)[C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> <smiles>O=C/1N[C@@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C\C)C)CC=3NC=NC3)[C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> is Sch 20562. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C\C(CC(O)=O)=C/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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>C\C(CC(O)=O)=C/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)N1C=NC2=C1N=CN=C2N</smiles> is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . Its functional parent is (E)-3-methylglutaconic acid . It is a conjugate acid of trans-3-methylglutaconyl-CoA(5-) . It is also related to or classified as glutaconyl-CoA .


The molecule <smiles>CSCCCN</smiles> <smiles>CSCCCN</smiles> is A derivative of propylamine having a methylmercapto group at the 3-position. Its functional parent is 3-aminopropane-1-thiol . Its functional parent is propylamine . It is also related to or classified as organic sulfide  . It is also related to or classified as primary amino compound .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O</smiles> is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.


The molecule <smiles>O[Se](=O)(=O)[O-]</smiles> is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.


The molecule <smiles>CC(CCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate.


The molecule <smiles>OC(C1=C(O)C=C(OC)C=C1)C(O)=O</smiles> <smiles>OC(C1=C(O)C=C(OC)C=C1)C(O)=O</smiles> is 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> <smiles>CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has the role of fluorochrome . It is also related to or classified as organoammonium salt , organic heteroheptacyclic compound .


The molecule <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5</smiles> <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)\C=C\[N+]([O-])=O</smiles> <smiles>OC(=O)\C=C\[N+]([O-])=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. Its functional parent is acrylic acid . It is a conjugate acid of 3-nitroacrylate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O</smiles> is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene.


The molecule <smiles>[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)[O-])O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate.


The molecule <smiles>CC1=CC(=C(C(=C1C(=O)O)[O-])C)O</smiles> is a dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 3-methylorsellinic acid.


The molecule <smiles>CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2</smiles> <smiles>CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2</smiles> is 2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O</smiles> is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of aldehydo-D-arabinose 5-phosphate(2-) . It is also related to or classified as D-arabinose 5-phosphate .


The molecule <smiles>CC(=O)C1=C(C=C(C(=C1OC)C2=C3C(=C(C=C2CO)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols.


The molecule <smiles>CCN(CCO)CCO</smiles> is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine.


The molecule <smiles>OCCC([O-])=O</smiles> <smiles>OCCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has the role of human metabolite . Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1</smiles> <smiles>CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1</smiles> is 5-chloromethylfluorescein diacetate. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a dipeptide composed of L-leucine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-threonine.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=C3[C@@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3R)-cis-epsilon-viniferin.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate of chenodeoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a taurochenodeoxycholate.


The molecule <smiles>OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1=CC=C(C(=C1)C=CC(=O)C2=CC=CN2)Cl</smiles> <smiles>C1=CC=C(C(=C1)C=CC(=O)C2=CC=CN2)Cl</smiles> is 3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.


The molecule <smiles>O(C=1C(=C(O)C(OC)=C(OC)C1)C)C</smiles> <smiles>O(C=1C(=C(O)C(OC)=C(OC)C1)C)C</smiles> is 2,3,5-trimethoxy-6-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3)C</smiles> <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3)C</smiles> is 5-[2-[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=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 a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooleoyl-CoA.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)OC(=O)C)O</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has a role as a mouse metabolite. It derives from a docosanoic acid.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]</smiles> is testololactone.   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as seco-androstane , steroid lactone .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C</smiles> is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a kaempferol.


The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO</smiles> is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is an ergot alkaloid, a benzoindole, a secondary amino compound, a primary alcohol and an organic tricyclic compound. It is a conjugate base of a chanoclavine-I(1+).


The molecule <smiles>Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> is A stereoisomer of rosmarinate having (R)-configuration. It has the role of plant metabolite . It is also related to or classified as rosmarinate  .


The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.


The molecule <smiles>[NH4+].[NH4+].OP([O-])([O-])=O</smiles> <smiles>[NH4+].[NH4+].OP([O-])([O-])=O</smiles> is an inorganic phosphate, being the diammonium salt of phosphoric acid. The commercially available fertilizer has an analysis of 18-46-0 (N-P2O5-K2O) and is marketed under the name diammonium phosphate or DAP. It has the role of fertilizer . It is also related to or classified as inorganic phosphate , ammonium salt .


The molecule <smiles>CCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyl-(2S)-hydroxyglycinate.


The molecule <smiles>[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O</smiles> is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has the role of fundamental metabolite . It is also related to or classified as aconitate(3-)  .


The molecule <smiles>O=C1CCc2cccc3CCN1c23</smiles> <smiles>O=C1CCc2cccc3CCN1c23</smiles> is A pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has the role of melanin synthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as pyrroloquinoline  . It is also related to or classified as delta-lactam  .


The molecule <smiles>C=CCCC#CCCCCCCCCCCC(=O)O</smiles> is a straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antimycobacterial drug. It is an acetylenic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.


The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F</smiles> is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas.


The molecule <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)C)N=CC3=CC=C(C=C3)OC)C</smiles> <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)C)N=CC3=CC=C(C=C3)OC)C</smiles> is 3-[(4-methoxyphenyl)methylideneamino]-2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)O)O</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A  purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has the role of uncoupling protein inhibitor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of GDP(2-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate , guanosine 5'-phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues joined in sequence with (1->2)-, (1->3)-, (1->3)-, (1->4)- and (1->4)-linkages, respectively. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It is also related to or classified as carotenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>[Na+].[O-]Cl(=O)=O</smiles> <smiles>[Na+].[O-]Cl(=O)=O</smiles> is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has the role of herbicide . It is also related to or classified as chlorate salt , inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a conjugate acid of 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is A N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\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> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\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 A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> <smiles>CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is A pyridinium cation obtained by methylation at position 1 of 4-(4-dimethylaminostyryl)pyridine. It is also related to or classified as pyridinium ion .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 2-oxo-AMP(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to a D-galactose residue. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is A polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer). It is a conjugate acid of trans,polycis-decaprenyl phosphate(2-) . It is also related to or classified as polyprenol phosphate .


The molecule <smiles>NCCCNCCC[C@H](N)C(O)=O</smiles> <smiles>NCCCNCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is also related to or classified as L-ornithine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>NCCCNCC[C@H](N)C(O)=O</smiles> <smiles>NCCCNCC[C@H](N)C(O)=O</smiles> is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .


The molecule <smiles>O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23</smiles> <smiles>O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23</smiles> is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is aporphine . It is also related to or classified as oxoaporphine alkaloid , oxacycle , organic heteropentacyclic compound , cyclic ketone , alkaloid antibiotic .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. Its functional parent is alpha-D-glucose . Its functional parent is 2-deoxystreptamine . It is also related to or classified as triamine  . It is also related to or classified as aminoglycoside , primary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O</smiles> is an enantiomer of secoisolariciresinol having (+)-(2S,3S)-configuration. It is also related to or classified as secoisolariciresinol .


The molecule <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion , lipoxin anion .


The molecule <smiles>[NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion , lipoxin anion .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycoside phosphate that is salicin bearing an O-phospho group at position 6. Its functional parent is salicin . It is a conjugate acid of salicin-6-phosphate(2-) . It is also related to or classified as glycoside phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monopalmitoylglycerol  . It is also related to or classified as monoacylglycerol 16:0  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has the role of plant metabolite . It has the role of algal metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-acylglycerol 16:0  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O</smiles> is an carboxylic acid anion resulting from the deprotonation of both carboxy groups and the protonation of the primary amino group of glutathione. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CC(C)=CCC[C@](C)(OC(C)=O)C=C</smiles> <smiles>CC(C)=CCC[C@](C)(OC(C)=O)C=C</smiles> is the (S)-enantiomer of linalyl acetate. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate  .


The molecule <smiles>CC(C)=CCC[C@@](C)(OC(C)=O)C=C</smiles> <smiles>CC(C)=CCC[C@@](C)(OC(C)=O)C=C</smiles> is the (R)-enantiomer of linalyl acetate. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C</smiles> <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is a conjugate acid of fumigaclavine C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC(=O)CNC(=O)c1ccccc1</smiles> <smiles>COC(=O)CNC(=O)c1ccccc1</smiles> is A glycine derivative that is the methyl ester of hippuric acid. It has the role of metabolite . Its functional parent is N-benzoylglycine .  It is also related to or classified as methyl ester  . It is also related to or classified as glycine derivative .


The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-]</smiles> <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-]</smiles> is A phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O</smiles> <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O</smiles> is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has the role of metabolite . It is also related to or classified as methylguanosine .


The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O</smiles> <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has the role of eukaryotic metabolite . It is a conjugate acid of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzenetriol , aromatic ketone .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of metabolite . It is a conjugate acid of neopentalenolactone D(1-) . It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> <smiles>Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has the role of potassium channel blocker . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> is A triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCC=C</smiles> is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has the role of mammalian metabolite . It is also related to or classified as alkene  .


The molecule <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> is A triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> is A triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1</smiles> <smiles>C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1</smiles> is A  pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has the role of Aspergillus metabolite .   It is also related to or classified as dicarboximide  . It is also related to or classified as 4-pyranones , monocarboxylic acid .


The molecule <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C</smiles> <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C</smiles> is A triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has the role of metabolite . Its functional parent is squalene . It is also related to or classified as triterpenoid  .


The molecule <smiles>O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N</smiles> <smiles>O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N</smiles> is A monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 4-pyranones .


The molecule <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C</smiles> <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C</smiles> is A triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite . Its functional parent is squalene . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(d20:0/26:0)(1-) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCC(=O)Oc1cccc(O)c1</smiles> <smiles>CCC(=O)Oc1cccc(O)c1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. Its functional parent is resorcinol . Its functional parent is propionic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  .


The molecule <smiles>CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has the role of metabolite . Its functional parent is 3-methylglutaric acid . It is also related to or classified as O-methylglutarylcarnitine  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .


The molecule <smiles>COC(=O)CCCCC(O)=O</smiles> <smiles>COC(=O)CCCCC(O)=O</smiles> is A dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has the role of metabolite . It has the role of plasticiser . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .


The molecule <smiles>COc1nccc(N)n1</smiles> <smiles>COc1nccc(N)n1</smiles> is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has the role of metabolite . Its functional parent is cytosine . It is also related to or classified as methylcytosine , aromatic ether , aminopyrimidine .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  . It is also related to or classified as C8 beta-D-glycosyl N-acylsphingosine , organic molecular entity .


The molecule <smiles>O=Cc1ccccc1C=O</smiles> <smiles>O=Cc1ccccc1C=O</smiles> is A dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has the role of epitope . It is also related to or classified as benzaldehydes , dialdehyde .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol(1-)  .


The molecule <smiles>CC(C)CCCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)CCCCCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a conjugate acid of isoheptadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprised of beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamineresidues linked sequentially (1->4), (1->6) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=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> <smiles>CC(C)CCCCCCCCCCCC(=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 A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. Its functional parent is isopentadecanoic acid . It is a conjugate acid of isopentadecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer).  It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC\C=C/CCCCCCCCCC(=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> <smiles>CC\C=C/CCCCCCCCCC(=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 A Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is cis-11-tetradecenoic acid . It is a conjugate acid of cis-tetradec-11-enoyl-CoA(4-) .  It is also related to or classified as Delta(11)-fatty acyl-CoA  . It is also related to or classified as tetradecenoyl-CoA , monounsaturated fatty acyl-CoA .


The molecule <smiles>NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N</smiles> <smiles>NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N</smiles> is Eusynstyelamide F. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@](CCOP(=O)(O)O)(CC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C=CC=N1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole.


The molecule <smiles>C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O</smiles> <smiles>C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O</smiles> is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . It has the role of antihyperplasia drug . It is also related to or classified as aza-steroid  . It is also related to or classified as delta-lactam  . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> is Eusynstyelamide E. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> is an amino tetrasaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue, two beta-D-mannopyranose residues and a beta-D-glucopyranose residue joined in sequence by (1->2), (1->2), and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>[C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of epitope . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 52:1  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN</smiles> <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN</smiles> is Eusynstyelamide D. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21</smiles> is A berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. Its functional parent is columbamine . It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C</smiles> is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin.


The molecule <smiles>Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> <smiles>Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> is eletriptan hydrobromide. It has the role of non-steroidal anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as hydrobromide  .


The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)OC)[O-]</smiles> <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)OC)[O-]</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>NC(=N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> <smiles>NC(=N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> is ent-Eusynstyelamide B, (rel)-. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>CN1C(=C2C(=NC(=N2)Cl)N(C1=O)C)[O-].C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has the role of epitope . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>[89Y]</smiles> <smiles>[89Y]</smiles> is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as yttrium atom  .


The molecule <smiles>C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4</smiles> is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.


The molecule <smiles>CC/C=C\\CCCCCCCCCC(=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 a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-).


The molecule <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is 15-epi-Leosibirone B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1</smiles> is an iron coordination entity, being a complex of mycobactin T with iron(III). Its functional parent is desferrimycobactin T . It is also related to or classified as iron coordination entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CC=CC(=C2)OC)=O</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CC=CC(=C2)OC)=O</smiles> is 5-Chloropyridin-3-yl 3-methoxybenzoate. It has the role of anticoronaviral agent . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is Leosibirone B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl</smiles> is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of pyrazoles, a member of monochlorobenzenes and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.