The molecule <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC=6OC(=CC(=O)C6C5O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC=6OC(=CC(=O)C6C5O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC</smiles> is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether.


The molecule <smiles>CC1=CC[C@@H]2C[C@H]1C2(C)C</smiles> <smiles>CC1=CC[C@@H]2C[C@H]1C2(C)C</smiles> is the (+)-enantiomer of alpha-pinene. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as alpha-pinene  .


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC(O)=C6C5OC(=CC6=O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC(O)=C6C5OC(=CC6=O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is a conjugate base of an oscr#23-CoA.


The molecule <smiles>O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2</smiles> <smiles>O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2</smiles> is A fluorene derivative obtained by formal dihydroxylation across the 3,4-position of fluorene (the 3S,4R-diastereomer). It is also related to or classified as fluorenes .


The molecule <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4[O-])C)C6=C(C([O-])=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4[O-])C)C6=C(C([O-])=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> is A phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>COC(=O)C(=O)C1=CC=CC=C1</smiles> is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It derives from a phenylglyoxylic acid.


The molecule <smiles>C1=CC(=NC=C1C(=O)N)N</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has a role as a teratogenic agent, an antimetabolite and an EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. It is an aminopyridine, a primary amino compound and a monocarboxylic acid amide. It derives from a 6-aminonicotinic acid.


The molecule <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4O)C)C6=C(C(O)=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> <smiles>O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4O)C)C6=C(C(O)=C2C(=O)C=C1C)C(OC)=CC(OC)=C6</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of antimalarial . It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is a conjugate acid of aurasperone A(2-) . It is also related to or classified as organooxygen heterocyclic antibiotic , polyphenol , aromatic ether , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic, an antidyskinesia agent, a muscarinic antagonist and a oneirogen.


The molecule <smiles>CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O</smiles> <smiles>CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O</smiles> is A nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of thiosultap(1-) . It is also related to or classified as nereistoxin analogue insecticide .


The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=[NH+]C=C2</smiles> is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(C=C(O3)C)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(C=C(O3)C)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> is N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C([O-])=O</smiles> <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(C=C(O6)C)=O)OC)OC</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(C=C(O6)C)=O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , cyclic hemiketal , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>C[NH+]1CCC[C@H]1C2=CNC(=O)C=C2</smiles> is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-6-hydroxynicotine. It is an enantiomer of a (R)-6-hydroxynicotinium.


The molecule <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O</smiles> <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O</smiles> is Retapamulin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>CC(C([O-])=O)C(C)(O)C([O-])=O</smiles> <smiles>CC(C([O-])=O)C(C)(O)C([O-])=O</smiles> is A 2-hydroxydicarboxylate(2-) resulting from the deprotonation of the two carboxy groups of 2,3-dimethylmalic acid; Major species at pH 7.3. It is also related to or classified as 2-hydroxydicarboxylate(2-)  .


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , cyclic hemiketal , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O</smiles> is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone.


The molecule <smiles>C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has the role of antioxidant . It has the role of plant metabolite . It has the role of histological dye . It has the role of food colouring . Its functional parent is gentiobiose . Its functional parent is beta-D-gentiobiosyl crocetin . It is also related to or classified as diterpenoid  . It is also related to or classified as diester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.


The molecule <smiles>OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> <smiles>OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is an  oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of (1s,4s)-prephenate(2-) . It is a conjugate acid of prephenate(2-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>CC[C@@H](C)[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> is A dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , cyclic hemiketal , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>C[C@@H]1[C@H]2CC[C@@]([C@H]3[C@@H]2[C@H]4[C@@H]1OC(=O)C4=CC3)(C)O</smiles> is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](OC4OC(C(OC5OC(C(OC6OC(C(O)CC6)C)C(C5)O)C)C(C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](OC4OC(C(OC5OC(C(OC6OC(C(O)CC6)C)C(C5)O)C)C(C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Rhodilunancin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Clc1ccc(CN2CCSC2=NC#N)cn1</smiles> <smiles>Clc1ccc(CN2CCSC2=NC#N)cn1</smiles> is A  nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has the role of neonicotinoid insectide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is cyanamide . Its functional parent is 2-chloropyridine . It is also related to or classified as nitrile  .  It is also related to or classified as monochloropyridine  . It is also related to or classified as thiazolidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=COC(=C1)CCCCCCCCCCCC#CC#CCCCC(=O)O</smiles> is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.


The molecule <smiles>C1N([C@@H](CN([C@@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> <smiles>C1N([C@@H](CN([C@@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite . Its functional parent is trans-cinnamic acid . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as alkaloid  .   It is also related to or classified as enamide  . It is also related to or classified as N-acylpiperazine , N-alkylpiperazine .


The molecule <smiles>C(C(=O)O)I</smiles> is a haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom. It has a role as an alkylating agent. It is an organoiodine compound and a haloacetic acid.


The molecule <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite . Its functional parent is trans-cinnamic acid . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as alkaloid  .   It is also related to or classified as enamide  . It is also related to or classified as N-acylpiperazine , N-alkylpiperazine .


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl</smiles> is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.


The molecule <smiles>N[C@@H](CCOP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCOP(O)(O)=O)C(O)=O</smiles> is the L-enantiomer of O-phosphohomoserine. It has the role of Escherichia coli metabolite . It is a conjugate acid of O-phosphonato-L-homoserine(2-) . It is also related to or classified as O-phosphorylhomoserine  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C=O)/C)/C</smiles> is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.


The molecule <smiles>C\C=C\C=C\C(O)=O</smiles> <smiles>C\C=C\C=C\C(O)=O</smiles> is A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity. It is a conjugate acid of (E,E)-sorbate . It is also related to or classified as sorbic acid  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.


The molecule <smiles>CC1C2C(C(C(O1)OC3C(CO)OC(C(C3O)O)OC4C(CO)OC(C(C4O)O)OC5C(CO)OC(C(C5O)O)OC6C(CO)OC(C(C6O)O)OC7C(CO)OC(C(C7O)O)OC8C(COCCCCS([O-])(=O)=O)OC(C(C8O)O)O2)O)O.[Na+]</smiles> <smiles>CC1C2C(C(C(O1)OC3C(CO)OC(C(C3O)O)OC4C(CO)OC(C(C4O)O)OC5C(CO)OC(C(C5O)O)OC6C(CO)OC(C(C6O)O)OC7C(CO)OC(C(C7O)O)OC8C(COCCCCS([O-])(=O)=O)OC(C(C8O)O)O2)O)O.[Na+]</smiles> is sulfobutylether-beta-cyclodextrin. It has the role of excipient . It is also related to or classified as organic molecular entity .


The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)CO)N)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)CO)N)(O)(=O)=O</smiles> is Decarbamoylgonyautoxin III. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C=1(C(NC=2C=C(C=CC2)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> <smiles>C=1(C(NC=2C=C(C=CC2)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has the role of antihypertensive agent . It has the role of loop diuretic . Its functional parent is 4-aminopyridine .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aminopyridine , secondary amino compound .


The molecule <smiles>O1C(CC(=O)C2=C1C=CC=C2OC)C3=C(OC)C(OC)=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=CC=C2OC)C3=C(OC)C(OC)=CC=C3</smiles> is 5,2',3'-Trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=C/C)=O</smiles> <smiles>C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=C/C)=O</smiles> is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has the role of Aspergillus metabolite . Its functional parent is (2E,4E)-hexa-2,4-dienoic acid . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as alkaloid  .   It is also related to or classified as enamide  . It is also related to or classified as N-acylpiperazine , N-alkylpiperazine .


The molecule <smiles>CCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a heptanoic acid.


The molecule <smiles>CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O</smiles> <smiles>CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O</smiles> is A singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate acid of thiosultap(2-) . It is also related to or classified as S-alkyl thiosulfate anion  .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O</smiles> is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.


The molecule <smiles>O=C(CC[C@H](N)C(O)=O)NCCCC[C@H](N)C(O)=O</smiles> <smiles>O=C(CC[C@H](N)C(O)=O)NCCCC[C@H](N)C(O)=O</smiles> is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is also related to or classified as N(6)-acyl-L-lysine  .


The molecule <smiles>C(=C/C(=C(\\C(=O)O)/O)/C(=O)O)\\C=O</smiles> is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate.


The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O</smiles> is a trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds.


The molecule <smiles>COC1=CC(CCC(O)=O)=C(OC)C=C1</smiles> <smiles>COC1=CC(CCC(O)=O)=C(OC)C=C1</smiles> is A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogens at positions 2 and 5 of the phenyl ring are replaced by methoxy groups. It has the role of plant metabolite . Its functional parent is 3-phenylpropionic acid . It is also related to or classified as monocarboxylic acid , dimethoxybenzene .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(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]-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>O=C(CC[C@H]([NH3+])C([O-])=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>O=C(CC[C@H]([NH3+])C([O-])=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).


The molecule <smiles>CC(CC(O)=O)C1=CC=CC=C1</smiles> <smiles>CC(CC(O)=O)C1=CC=CC=C1</smiles> is A monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has the role of antibacterial agent . It has the role of bacterial xenobiotic metabolite . Its functional parent is 3-phenylpropionic acid . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is tetradecanoyl-L-carnitine-d3.  It is also related to or classified as O-tetradecanoyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>OC(C1=CC=C(O)C=C1)CC(O)=O</smiles> <smiles>OC(C1=CC=C(O)C=C1)CC(O)=O</smiles> is Dihydroxyphenylpropionic acid. It is a conjugate acid of 3-hydroxy-3-(4-hydroxyphenyl)propanoate . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)O</smiles> <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)O</smiles> is A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has the role of antioxidant . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is propionic acid . It is a conjugate acid of dihydroferulate . It is also related to or classified as guaiacols  . It is also related to or classified as monocarboxylic acid , phenylpropanoid .


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)NC(=O)C[C@@H](C(=O)O)N)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)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)NC(=O)C)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)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion.


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.


The molecule <smiles>[Na+].[Na+].[O-]C([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]C([O-])=O</smiles> is sodium carbonate. It is also related to or classified as organic sodium salt , carbonate salt .


The molecule <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]</smiles> <smiles>C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of antioxidant . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)C(O)=O</smiles> is Daidzein 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3</smiles> <smiles>P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3</smiles> is A phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as phosphonium ylide , N-acylurea .


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C[NH3+]</smiles> is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has a role as an Arabidopsis thaliana metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-methoxy-3-indolylmethylamine.


The molecule <smiles>C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> <smiles>C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has the role of mitochondrial respiratory-chain inhibitor . It has the role of antimicrobial agent .   It is also related to or classified as phenols  . It is also related to or classified as octahydronaphthalenes , ilicicolin , monohydroxypyridine , pyridone , aromatic ketone , carbobicyclic compound .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H]6C(OC(=O)N6)(C)C)O)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O1C(=CC(=C1CCCCCC)S(O)(=O)=O)CC</smiles> <smiles>O1C(=CC(=C1CCCCCC)S(O)(=O)=O)CC</smiles> is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has the role of protective agent . It has the role of nematode metabolite . It is also related to or classified as furans , arenesulfonic acid .


The molecule <smiles>C[C@H](C(=O)O)NCC(=O)O</smiles> is a derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of a N-(carboxylatomethyl)-D-alanine.


The molecule <smiles>CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1</smiles> <smiles>CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1</smiles> is A  catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has the role of beta-adrenergic agonist . It has the role of sympathomimetic agent . It has the role of cardiotonic drug . It is also related to or classified as secondary amine  . It is also related to or classified as catecholamine  .


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has the role of calcium chelator . It has the role of antimicrobial agent . It has the role of chelator . It has the role of food acidity regulator . It has the role of fundamental metabolite . It is a conjugate acid of citrate anion . It is a conjugate acid of citrate(1-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC(CCC1=CC=C(C=C1)[N+](=O)[O-])NCC(C2=CC=C(C=C2)OC)O</smiles> is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether.


The molecule <smiles>CNC(NCC1CCOC1)=N[N+]([O-])=O</smiles> <smiles>CNC(NCC1CCOC1)=N[N+]([O-])=O</smiles> is dinotefuran. It has the role of neonicotinoid insectide . Its functional parent is 2-nitroguanidine . It is also related to or classified as oxolanes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.


The molecule <smiles>CC(O)C(NC(=O)CCC(N)C(O)=O)C(O)=O</smiles> <smiles>CC(O)C(NC(=O)CCC(N)C(O)=O)C(O)=O</smiles> is A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is glutamic acid . Its functional parent is threonine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid.


The molecule <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> is A spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has the role of pediculicide . It is also related to or classified as spinosyn , spinosyn insecticide .


The molecule <smiles>CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has the role of metabolite . It is a conjugate acid of N-acetyltryptophanate . It is also related to or classified as N-acetyl-amino acid , tryptophan derivative .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)NC)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a tautomer of a desmethylanhydrotetracycline zwitterion.


The molecule <smiles>Clc1nccs1</smiles> <smiles>Clc1nccs1</smiles> is 2-chlorothiazole. It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(NC(=O)C=C1)=O</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(NC(=O)C=C1)=O</smiles> is 4'-uridylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C(C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> <smiles>C(C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> is A monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has the role of metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CCCCC(=O)O)CCC/C=C/C(=O)O</smiles> is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.


The molecule <smiles>CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).


The molecule <smiles>C(CCCCCCCC)CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O</smiles> <smiles>C(CCCCCCCC)CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O</smiles> is A cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has the role of human blood serum metabolite . Its functional parent is nonadecanoic acid . It is also related to or classified as cholesteryl ester  .


The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C\\C(=O)OC)C3=C(N2)C(=CC=C3)O</smiles> is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a member of phenols, an enoate ester, a methyl ester and a secondary carboxamide.


The molecule <smiles>[N--][H]</smiles> <smiles>[N--][H]</smiles> is A divalent inorganic anion resulting from the removal of two protons from ammonia. It is also related to or classified as nitrogen hydride , divalent inorganic anion .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.


The molecule <smiles>COc1cc(CC(O)=O)ccc1O</smiles> <smiles>COc1cc(CC(O)=O)ccc1O</smiles> is A monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is (3,4-dihydroxyphenyl)acetic acid . It is a conjugate acid of homovanillate . It is also related to or classified as guaiacols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O</smiles> is A 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has the role of signalling molecule . It has the role of mammalian metabolite . It has the role of bacterial metabolite . It is a conjugate acid of 3',5'-cyclic UMP(1-) . It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6</smiles> <smiles>O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6</smiles> is Primflasine. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C(=CC(=C1)CC([O-])=O)OC)O</smiles> <smiles>C1=C(C(=CC(=C1)CC([O-])=O)OC)O</smiles> is A  hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5</smiles> is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound.


The molecule <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (+)-neomenthyl beta-D-glucoside. Its functional parent is (+)-neomenthol . It is also related to or classified as beta-D-glucoside  .


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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O(C1[C@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Kaempferol-7-O-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1(CCCN1C)C(O)=O</smiles> <smiles>[C@H]1(CCCN1C)C(O)=O</smiles> is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as tertiary amino compound , L-proline derivative .


The molecule <smiles>CCC(C)(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. It derives from a 2-methylbutylglucosinolate. It is a conjugate base of a glucocleomin.


The molecule <smiles>NCCOP(O)(O)=O</smiles> <smiles>NCCOP(O)(O)=O</smiles> is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of O-phosphonatoethanaminium(1-) . It is also related to or classified as phosphoethanolamine , primary amino compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Apigenin 7-O-(6-malonyl-beta-D-glucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3</smiles> is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.


The molecule <smiles>[C@H]1(CCC[NH+]1C)C([O-])=O</smiles> <smiles>[C@H]1(CCC[NH+]1C)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 N-methylproline; major species at pH 7.3. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid.


The molecule <smiles>[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is dodecanoyl-L-carnitine-d3.  It is also related to or classified as O-lauroyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> is A steroid sulfate that is 17alpha-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has the role of human blood serum metabolite . Its functional parent is 17alpha-hydroxypregnenolone . It is a conjugate acid of 17alpha-hydroxypregnenolone 3-sulfate(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as steroid sulfate , 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC</smiles> is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It derives from a tetracenomycin D3.


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as dihydromyricetin  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C(=O)[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17alpha-hydroxypregnenolone 3-sulfate. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O</smiles> is an androstanoid that is testosterone with an oxo group at position 19. It has a role as an androgen. It is a 3-oxo steroid, an androstanoid, a 17beta-hydroxy steroid and a steroid aldehyde. It derives from a testosterone.


The molecule <smiles>CC(C)[C@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> <smiles>CC(C)[C@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> is (7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1</smiles> <smiles>[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1</smiles> is the anhydrous sodium salt of dantrolene. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCC\C=C\C</smiles> <smiles>CCCCCCCCC\C=C\C</smiles> is A 2-dodecene that is dodecane which has been dehydrogenated to introduce a trans double bond between positions 2 and 3. It has the role of volatile oil component . It has the role of human metabolite . It is also related to or classified as 2-dodecene  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine.


The molecule <smiles>ClCl</smiles> <smiles>ClCl</smiles> is dichlorine. It has the role of bleaching agent . It is also related to or classified as gas molecular entity , diatomic chlorine .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a tetradecanoic acid.


The molecule <smiles>O=C(NCCCCN(C(=O)[C@H]1N=C(C2=C(O)C(O)=CC=C2)OC1)CCCNC(=O)C3=C(O)C(O)=CC=C3)C4=C(O)C(OC)=CC=C4</smiles> <smiles>O=C(NCCCCN(C(=O)[C@H]1N=C(C2=C(O)C(O)=CC=C2)OC1)CCCNC(=O)C3=C(O)C(O)=CC=C3)C4=C(O)C(OC)=CC=C4</smiles> is Labrenzbactin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus. It is a beta-D-glucoside, an acetate ester, a member of phenols, a delta-lactone, a pyranopyranone and a secoiridoid glycoside.


The molecule <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-decanoylcarnitine  .


The molecule <smiles>CC/C=C\\C=C\\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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is an unsaturated fatty acyl-CoA, a medium-chain fatty acyl-CoA and a (3E,5Z)-dienoyl-CoA. It is a conjugate acid of a trans-3-cis-5-octadienoyl-CoA(4-).


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)[NH3+]</smiles> is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.


The molecule <smiles>NC(N)=N[N+]([O-])=O</smiles> <smiles>NC(N)=N[N+]([O-])=O</smiles> is 2-nitroguanidine. It is also related to or classified as nitroguanidine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CCCCCCCC)/C=C/C=O</smiles> <smiles>C(CCCCCCCC)/C=C/C=O</smiles> is A trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has the role of antibacterial agent . It has the role of anthelminthic drug . It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as trans-2,3-unsaturated fatty aldehyde  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@]3(CCC(=O)C4)C</smiles> is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an androstane.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO)O</smiles> is a lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol, an aromatic ketone, a member of oxolanes and a member of guaiacols.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C</smiles> is Pratensin A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O</smiles> <smiles>O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O</smiles> is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is trans-caffeic acid . It is a conjugate acid of caffeic acid 3-sulfate(2-) . It is also related to or classified as monohydroxycinnamic acid , aryl sulfate .


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 11-oxo-ETE.


The molecule <smiles>O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O</smiles> <smiles>O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as phenyl sulfate oxoanion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>COC(=O)/C=C/C(=O)NCC(C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a 3-aminoalanine and a L-tyrosine.


The molecule <smiles>Nc1nc(cs1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O</smiles> <smiles>Nc1nc(cs1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O</smiles> is A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as ketoxime  .


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@@H](C(=O)[O-])O)O</smiles> is a acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.


The molecule <smiles>Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1</smiles> <smiles>Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1</smiles> is Croconazole. It is also related to or classified as aromatic ether , monochlorobenzenes , imidazole antifungal drug , conazole antifungal drug .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of ITP(3-) . It is a conjugate acid of ITP(4-) . It is also related to or classified as inosine phosphate , purine ribonucleoside 5'-triphosphate .


The molecule <smiles>CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2</smiles> is a member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder. It has a role as a melatonin receptor agonist. It is a monocarboxylic acid amide, a member of 1-benzofurans and a member of cyclopropanes. It derives from a propionamide.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Patuletin 3-(6''-(E)-feruloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)CCC(=O)N</smiles> <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)CCC(=O)N</smiles> is A dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine. It has the role of human metabolite . It is a conjugate acid of pyroglutamylglutaminate . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3</smiles> is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It derives from a sulbactam. It is a conjugate acid of a tazobactam(1-).


The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)CCC(=O)N</smiles> <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)CCC(=O)N</smiles> is A peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.


The molecule <smiles>CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O</smiles> <smiles>CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O</smiles> is A  dihydrojasmonic acid that is 9,10-dihydrojasmonic acid substituted by a hydroxy group at position 11 (the 1R,2R-stereoisomer). It is also related to or classified as dihydrojasmonic acid .


The molecule <smiles>CCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.


The molecule <smiles>CCCCC(O)C(O)=O</smiles> <smiles>CCCCC(O)C(O)=O</smiles> is A hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has the role of animal metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 2-hydroxyhexanoate . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/CO</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.


The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36</smiles> is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> is 4'-adenylylframycetin B(5+). Its functional parent is framycetin(6+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OC(CCCC)C([O-])=O</smiles> <smiles>OC(CCCC)C([O-])=O</smiles> is A hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has the role of animal metabolite . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(1),Delta(4)-steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.


The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A  3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring.   It is also related to or classified as 3-nitrotyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is (+)-syringaresinol beta-D-glucoside. It has the role of metabolite . Its functional parent is (+)-syringaresinol . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C(CS(O)(=O)=O)NC(C)=O</smiles> <smiles>C(CS(O)(=O)=O)NC(C)=O</smiles> is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is taurine . It is a conjugate acid of acetyltaurine(1-) .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as acetamides .


The molecule <smiles>C(C(=O)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is the straight-chain keto form of D-fructuronic acid. It derives from a keto-D-fructose. It is a conjugate acid of a keto-D-fructuronate.


The molecule <smiles>C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O</smiles> is a member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is a member of pyrimidines, a tertiary alcohol, an aromatic alcohol and a dichlorobenzene.


The molecule <smiles>CCC1CC1(N)C(O)=O</smiles> <smiles>CCC1CC1(N)C(O)=O</smiles> is 1-amino-2-ethylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as amino monocarboxylic acid .


The molecule <smiles>C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].Cl[Pt+].Cl[Pt+].[Pt+2]</smiles> is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).


The molecule <smiles>C(CS([O-])(=O)=O)NC(C)=O</smiles> <smiles>C(CS([O-])(=O)=O)NC(C)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>C[C@@](CCO)(CC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-3-phosphonatomevalonate(3-).


The molecule <smiles>[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-hexanoylcarnitine that has L configuration. It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-hexanoylcarnitine  .


The molecule <smiles>CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> <smiles>CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-(methanylylidene)tetrahydromethanopterin.


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCC(O)=O</smiles> is A heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of 10-heptadecenoate . It is also related to or classified as heptadecenoic acid .


The molecule <smiles>C1CSSC1CCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has a role as a human metabolite. It is a conjugate base of a lipoyl-AMP.


The molecule <smiles>C([O-])(=O)CCCCCCCCC(=C(CCCCCC)[H])[H]</smiles> <smiles>C([O-])(=O)CCCCCCCCC(=C(CCCCCC)[H])[H]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 10-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphinganine; major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1<->1')-sphinganine.


The molecule <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1</smiles> <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1</smiles> is A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is sulfanilamide . Its functional parent is sulfamethoxazole . It is also related to or classified as sulfonamide  . It is also related to or classified as isoxazoles  .


The molecule <smiles>N[C@@H](CC(O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(O)C(O)=O)C(O)=O</smiles> is an  amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is a conjugate acid of 4-hydroxy-L-glutamate(1-) .  It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-L-glutamic acid , amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC[C@H](C)[C@H](NC(C)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a conjugate acid of N-acetyl-L-isoleucinate .  It is also related to or classified as N-acetylisoleucine  . It is also related to or classified as N-acetyl-L-amino acid , L-isoleucine derivative .


The molecule <smiles>CC(=O)C1=NC=CN=C1</smiles> is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C(O)C([O-])=O)C([O-])=O</smiles> <smiles>CCC(C(O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 3-ethylmalic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(OC)C=C4)C(OC)=C(O)C2OC)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(OC)C=C4)C(OC)=C(O)C2OC)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Nevadensin 5-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C([C@H]([C@H](CC)C)NC(=O)C)=O</smiles> <smiles>[O-]C([C@H]([C@H](CC)C)NC(=O)C)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C(/C=C\\Cl)Cl</smiles> is the (Z)-isomer of 1,3-dichloropropene. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.


The molecule <smiles>CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> <smiles>CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has the role of antiinfective agent . It is also related to or classified as echinocandin , antibiotic antifungal drug .


The molecule <smiles>OS(=O)(=O)C(C([O-])=O)c1ccccc1</smiles> <smiles>OS(=O)(=O)C(C([O-])=O)c1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is also related to or classified as organosulfonic acid  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate . It is also related to or classified as omega-3 fatty acid , docosapentaenoic acid .


The molecule <smiles>CC(=CCCC(=CC=O)C)C</smiles> is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.


The molecule <smiles>OC(=O)[C@@H](N)[C@H](O)CO</smiles> <smiles>OC(=O)[C@@H](N)[C@H](O)CO</smiles> is A hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as hydroxy-amino acid , non-proteinogenic L-alpha-amino acid , L-threonine derivative .


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(=O)NC3CCCCC3</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(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is also related to or classified as lysophosphatidylcholine (22:5/0:0)  . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-).


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[NH3+])O1)O)O)C[NH3+]</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[NH3+])O1)O)O)C[NH3+]</smiles> is paromomycin(5+). It is a conjugate acid of paromomycin . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Jaceidin 7-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O</smiles> <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has the role of diagnostic agent . It has the role of biomarker . It has the role of human metabolite . Its functional parent is L-proline . Its functional parent is trans-4-hydroxy-L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>CC1=C(C=CC(=C1)O)C(=O)C</smiles> is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols.


The molecule <smiles>CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O</smiles> <smiles>CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O</smiles> is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has the role of neonicotinoid insectide . It has the role of xenobiotic . It has the role of nicotinic acetylcholine receptor agonist . It has the role of environmental contaminant . Its functional parent is 2-nitroguanidine . Its functional parent is 2-chlorothiazole . It is also related to or classified as organochlorine compound  .  It is also related to or classified as 2-nitroguanidine derivative  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.


The molecule <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@H]2[NH2+]CCC2)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@H]2[NH2+]CCC2)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC</smiles> is a phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. It derives from an octadecanoic acid and a nonanoic acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has the role of nucleoside antibiotic . It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is adenine . It is also related to or classified as purine nucleoside , beta-D-arabinoside .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3</smiles> is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has the role of human metabolite . Its functional parent is linoleic acid . It is also related to or classified as lysophosphatidylethanolamine (18:2/0:0)  .


The molecule <smiles>CC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has a role as a human xenobiotic metabolite. It is an enone and an oxodocosahexaenoic acid. It is a conjugate acid of a 14-oxo-DoHE(1-).


The molecule <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as isoleucine derivative .


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NC1=C(C=CC(=C1)NC2=NC3=C(C=NN3C(=C2)NC4CC4)C#N)N(C)CCN</smiles> is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes, a nitrile, a substituted aniline, a secondary amino compound, a member of acetamides and a tertiary amino compound.


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(CCC(O)(C)C)C(O)=CC(O)=C3C2=O)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(CCC(O)(C)C)C(O)=CC(O)=C3C2=O)C4=CC=C(OC)C=C4)C</smiles> is Icaritin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[NH3+])(=O)[O-])O</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[NH3+])(=O)[O-])O</smiles> is A lysophosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate group to the amino group of 1-linoleoyl-sn-glycero-3-phosphoethanolamine. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:2  .


The molecule <smiles>C(C(CS(=O)(=O)[O-])O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfopropanediol.


The molecule <smiles>CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> <smiles>CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z,12Z)-heptadecadienoyl. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen and a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine, a phosphatidylcholine 28:0 and a tetradecanoate ester.


The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)=O</smiles> <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)=O</smiles> is A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has the role of antioxidant . It has the role of metabolite . It has the role of nutraceutical . It is a conjugate acid of crocetin(2-) .  It is also related to or classified as diterpenoid  . It is also related to or classified as polyunsaturated dicarboxylic acid , carotenoic acid .


The molecule <smiles>CN1C=2C(C=C(C1=O)OC=3C=CC(=CC3F)F)=CN/C(=N\C4CCOCC4)/N2.Cl</smiles> <smiles>CN1C=2C(C=C(C1=O)OC=3C=CC(=CC3F)F)=CN/C(=N\C4CCOCC4)/N2.Cl</smiles> is R-1487 hydrochloride. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is decanoyl-L-carnitine-d3. It is also related to or classified as O-decanoyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C2O)(O)(=O)=O</smiles> <smiles>S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C2O)(O)(=O)=O</smiles> is Gossypetin 8-glucoside-3-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is (3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has the role of human urinary metabolite . Its functional parent is indole-3-acetic acid . It is a conjugate acid of N-(indol-3-ylacetyl)glutaminate . It is also related to or classified as N(2)-acylglutamine  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is spinosic acid A. Its functional parent is oleanolic acid . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A hydrate that is the dihydrate form of EDTA disodium salt. It has the role of chelator . It has the role of anticoagulant . It is also related to or classified as hydrate .


The molecule <smiles>CC(=O)C(C)(C(=O)[O-])O</smiles> is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.