The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@@H]4[C@@H](CC(O[C@@H]4[C@@H](CO)O)(C(=O)O)O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a linear amino tetrasaccharide comprising an N-acetyl-alpha-D-glucosamine residue,two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb and lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1,6-bisphosphate(4-).


The molecule <smiles>CC1=CCC2CC1C2(C)CC/C=C(/C)\\C(=O)O</smiles> is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpenoid. It derives from an alpha-bergamotene.


The molecule <smiles>O=CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]</smiles> <smiles>O=CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]</smiles> is an omega oxidation intermediate derived from the omega oxidation of phytanic acid. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[Mg]Cl</smiles> <smiles>CC[Mg]Cl</smiles> is ethylmagnesium chloride. It has the role of Grignard reagent . It is also related to or classified as alkylmagnesium halide .


The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC</smiles> <smiles>C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC</smiles> is A HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has the role of human xenobiotic metabolite . It is a conjugate acid of 5-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O</smiles> is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal.


The molecule <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>O=C(OC)CC[C@H](CCCCC(C)C)C</smiles> <smiles>O=C(OC)CC[C@H](CCCCC(C)C)C</smiles> is methyl 4,9-dimethyldecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=CC2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=CC2O)CO</smiles> is Isomonospermoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C</smiles> is an ergostanoid that is  (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 6-oxo steroid , 5alpha-hydroxy steroid , ergostanoid , 9-hydroxy steroid .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)O</smiles> is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is evonimine. It is also related to or classified as pyridine alkaloid , pyridine alkaloid fundamental parent .


The molecule <smiles>C[C@H]1[C@@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4</smiles> is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine.


The molecule <smiles>C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a chlorine molecular entity. It derives from a triphenylstannane.


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


The molecule <smiles>CCCCCC#CC(=O)O</smiles> is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO</smiles> is 5beta-scymnol. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid , 24-hydroxy steroid , 27-hydroxy steroid .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(O)=CC(OC)=C(OC)C3)=C(O)C(OC)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(O)=CC(OC)=C(OC)C3)=C(O)C(OC)=C(OC)C2OC</smiles> is 5,2'-Dihydroxy-3,6,7,8,4',5'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O</smiles> <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O</smiles> is an  ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as ergostanoid .


The molecule <smiles>CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C</smiles> is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC=O</smiles> is a polyunsaturated fatty aldehyde that is heptadecenal having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It has a role as a metabolite.


The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is A disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. Its functional parent is D-mannitol . It is also related to or classified as alpha-L-fucoside  . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O</smiles> is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and an antitussive.


The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It derives from an all-trans-retinoic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-42581. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)O</smiles> is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).


The molecule <smiles>O1C2=C(OC)C=C(C[C@@H]3NC[C@H](CC4=CC=CC=C4)[NH2+]C3)C=C2OC1</smiles> <smiles>O1C2=C(OC)C=C(C[C@@H]3NC[C@H](CC4=CC=CC=C4)[NH2+]C3)C=C2OC1</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide H . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O</smiles> <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O</smiles> is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as 11alpha-hydroxy steroid , ergostanoid .


The molecule <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3)=C(O)C(OC)=C(O)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7-Dihydroxy-3,6,8,2',4',5'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1</smiles> <smiles>COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1</smiles> is 5-methoxy-N,N-diisopropyltryptamine. It has the role of hallucinogen . Its functional parent is 5-methoxytryptamine . Its functional parent is N,N-diisopropyltryptamine . It is also related to or classified as tryptamines .


The molecule <smiles>C1=CC=NC(=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> <smiles>C1=CC=NC(=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[(2-pyridinylamino)-sulfanylidenemethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


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[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-).


The molecule <smiles>CCOC(=O)c1cc2cc3ccoc3cc2oc1=O</smiles> <smiles>CCOC(=O)c1cc2cc3ccoc3cc2oc1=O</smiles> is 3-(ethoxycarbonyl)psoralen. It is also related to or classified as ethyl ester  . It is also related to or classified as psoralens .


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


The molecule <smiles>CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C</smiles> is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as a prodrug, an adrenergic agonist, a sympathomimetic agent, an antiglaucoma drug and an ophthalmology drug. It is a member of ethanolamines and a pivalate ester. It derives from an adrenaline. It is a conjugate base of a dipivefrin(1+).


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is CMP monomethylated at position O-2'. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has a role as a human metabolite, a rat metabolite and a xenobiotic metabolite. It is a bile acid, a 3beta-hydroxy steroid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an isolithocholate.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is a conjugate base of a (+)-artemisinic acid.


The molecule <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3</smiles> <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3</smiles> is A  steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid lactone .


The molecule <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone.  Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3</smiles> is 3',5'-Dihydroxy-3,5,6,7,8,4'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1</smiles> <smiles>O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1</smiles> is A N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It has the role of food component . It has the role of human blood serum metabolite . Its functional parent is (E,E)-piperic acid . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as piperidine alkaloid , benzodioxoles , N-acylpiperidine .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.


The molecule <smiles>CCCl</smiles> <smiles>CCCl</smiles> is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has the role of local anaesthetic . It has the role of inhalation anaesthetic . It has the role of antipruritic drug . It is also related to or classified as chloroethanes .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.


The molecule <smiles>C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO</smiles> <smiles>C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO</smiles> is A triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is angelic acid . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>O(C1=CC=C(C=C1)C(=O)NCC(O)=O)C</smiles> <smiles>O(C1=CC=C(C=C1)C(=O)NCC(O)=O)C</smiles> is 2-[(4-methoxyphenyl)formamido]acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is an oligosaccharide (hexadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two linear sequences of five D-arabinofuranose residues, again all linked alpha(1->5).


The molecule <smiles>Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34</smiles> <smiles>Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34</smiles> is 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one. Its functional parent is 8H-cyclopenta[a]acenaphthylene . It is also related to or classified as cyclic ketone .


The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-tetracosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. It is a monosaccharide derivative and a sterol 3-beta-D-glucoside. It derives from a campesterol.


The molecule <smiles>CN[C@@H](C)C(O)=O</smiles> <smiles>CN[C@@H](C)C(O)=O</smiles> is A methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is also related to or classified as methyl-L-alanine .


The molecule <smiles>[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O</smiles> <smiles>[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O</smiles> is 2-oxohept-3-enedioic acid. It is a conjugate acid of 2-oxohept-3-enedioate . It is also related to or classified as heptenedioic acid .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(O)C(OC)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(O)C(OC)=C(OC)C2OC</smiles> is Digicitrin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)NC2=NC=CS2)Br</smiles> <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)NC2=NC=CS2)Br</smiles> is 4-bromo-N-[3-oxo-3-(2-thiazolylamino)propyl]benzamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine O-30:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-30:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.


The molecule <smiles>Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1</smiles> <smiles>Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1</smiles> is chlordiazepoxide hydrochloride. It has the role of anxiolytic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A  biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has the role of plant metabolite . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as hydroxyflavone , biflavonoid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is 1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([NH+]=C(S1)N)C(=O)[O-]</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.


The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is a conjugate base of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactomannose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-mannopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>O=C([O-])C(CC)CCC(O)C</smiles> <smiles>O=C([O-])C(CC)CCC(O)C</smiles> is 2-ethyl-5-hydroxyhexanoic acid is an oxidation product of 2-ethylhexanoic acid. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CN)CNCC[C@@H](C(=O)O)N</smiles> is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxynorspermidine(2+). It derives from a hydride of a bis(3-aminopropyl)amine.


The molecule <smiles>C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO</smiles> <smiles>C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO</smiles> is A triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is angelic acid . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)=C(O)C(OC)=C(O)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7-Dihydroxy-3,6,8,3',4',5'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid and an oscr#10.


The molecule <smiles>Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A natural product found in Rheedia edulis and Garcinia livingstonei. It has the role of plant metabolite . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as hydroxyflavone , biflavonoid .


The molecule <smiles>CC/C=C\\CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxy-cis-5-octenoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(hydroxyoctenoyl)carnitine. It derives from a carnitine.


The molecule <smiles>Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc1ccc(cc1)C(=O)OC(C)(C)C</smiles> <smiles>Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc1ccc(cc1)C(=O)OC(C)(C)C</smiles> is fenpyroximate. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It is also related to or classified as tert-butyl ester  . It is also related to or classified as pyrazole acaricide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an arachidonic acid and a hexadecanoic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42535. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCC(=O)N)CCCN)CCC[C@H](O5)C)N2</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent and a marine metabolite. It is a member of guanidines, an alkaloid, a carboxylic ester, a spiro compound, an organic heteropentacyclic compound, a primary amino compound and a monocarboxylic acid amide.


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


The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol(1+).


The molecule <smiles>COc1cc2O\C(=C/c3ccc(OC)c(O)c3)C(=O)c2c(OC)c1</smiles> <smiles>COc1cc2O\C(=C/c3ccc(OC)c(O)c3)C(=O)c2c(OC)c1</smiles> is A  methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 4' and a hydroxy group at position 3' respectively. It has been isolated from the roots of Cyperus teneriffae. It has the role of plant metabolite . Its functional parent is aurone . It is also related to or classified as methoxyaurone , hydroxyaurone .


The molecule <smiles>C1=CNC(=O)C(=C1)C(=O)NC2=NC=CS2</smiles> <smiles>C1=CNC(=O)C(=C1)C(=O)NC2=NC=CS2</smiles> is 2-oxo-N-(2-thiazolyl)-1H-pyridine-3-carboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)C</smiles> is Isocarthamidin 7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)[C@@H]1CC(=C\C=[N+]2/[C@@H](Cc3cc(oc(=O)c23)C(O)=O)C([O-])=O)/C=C(N1)C(O)=O</smiles> <smiles>OC(=O)[C@@H]1CC(=C\C=[N+]2/[C@@H](Cc3cc(oc(=O)c23)C(O)=O)C([O-])=O)/C=C(N1)C(O)=O</smiles> is Muscapurpurin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. Its functional parent is ATP(4-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C2C(=C1)SC3=CC=CC=C3S2</smiles> is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@@H]([C@@H]2[C@@H]([C@H]1O)C[C@]34N2C(=O)[C@@]5(C[C@@H]6[C@H](CC[C@@H]([C@H]6N5C3=O)O)O)SS4)O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a bridged compound and a secondary alcohol.


The molecule <smiles>CCNc1nc(O)nc(O)n1</smiles> <smiles>CCNc1nc(O)nc(O)n1</smiles> is N-ethylammelide. Its functional parent is ammelide . It is also related to or classified as monoamino-1,3,5-triazine , dihydroxy-1,3,5-triazine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O</smiles> is a mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan 6'-sulfate anion.


The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> is N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a phytanic acid. It is a conjugate acid of a 2-oxophytanate.


The molecule <smiles>COc1cc2O\C(=C/c3ccc(OC)c(OC)c3)C(=O)c2c(OC)c1</smiles> <smiles>COc1cc2O\C(=C/c3ccc(OC)c(OC)c3)C(=O)c2c(OC)c1</smiles> is A  methoxyaurone that is  aureusidin in which the hydroxy groups at positions  4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has the role of plant metabolite . Its functional parent is aureusidin . It is also related to or classified as methoxyaurone .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C=3C(OC)=C(O)C(OC)=C(OC)C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C=3C(OC)=C(O)C(OC)=C(OC)C3</smiles> is Agehoustin D. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O</smiles> <smiles>CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O</smiles> is isoxanthochymol. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has the role of antagonist . Its functional parent is ATP . Its functional parent is ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate . Its functional parent is picric acid . It is a conjugate acid of TNP-ATP(5-) . It is also related to or classified as C-nitro compound , spiroketal .


The molecule <smiles>CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=C5C=C(C=CC5=NC=C4)C(=O)N</smiles> is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C(C[NH3+])C(C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine.


The molecule <smiles>NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N</smiles> <smiles>NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N</smiles> is DAPI. It has the role of fluorochrome . It is also related to or classified as indoles .


The molecule <smiles>CCOCCOCCOCC</smiles> <smiles>CCOCCOCCOCC</smiles> is A polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms. It is also related to or classified as polyether  .


The molecule <smiles>C/C=C/C=C/C(=O)N1C[C@@H](N(C[C@H]1C)C)C</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 a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an alkaloid and a tertiary carboxamide. It derives from a (2E,4E)-hexa-2,4-dienoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[77Se]</smiles> is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.


The molecule <smiles>CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C</smiles> <smiles>CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C</smiles> is guttiferone E. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has the role of plant metabolite . Its functional parent is flavanone . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO</smiles> is Monospermoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. Its functional parent is coenzyme A . Its functional parent is phenylglyoxylic acid . It is a conjugate acid of phenylglyoxylyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+).


The molecule <smiles>C1CC(c2ccccc2)c2ccccc2O1</smiles> <smiles>C1CC(c2ccccc2)c2ccccc2O1</smiles> is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4. It is also related to or classified as neoflavans  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)glutamic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tyrosine. It derives from a L-glutamine and a L-tyrosine.


The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is the 1-O-phospho derivative of L-fuculose. Its functional parent is L-fuculose . It is a conjugate acid of L-fuculose 1-phosphate(2-) . It is also related to or classified as deoxyketohexose phosphate .


The molecule <smiles>CC(=O)ONc1ccc(cc1)-c1ccccc1</smiles> <smiles>CC(=O)ONc1ccc(cc1)-c1ccccc1</smiles> is an N-acetoxyarylamine having 1,1'-biphenyl-4-amine as the arylamine component. Its functional parent is biphenyl-4-amine . It is also related to or classified as N-acetoxyarylamine  .


The molecule <smiles>[C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)O)O)O)O</smiles> is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).


The molecule <smiles>CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> <smiles>CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid  isolated from Lansium domesticum. It has the role of plant metabolite .  It is also related to or classified as diol  . It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has the role of antioxidant . It has the role of metabolite . Its functional parent is quercetin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is 5,7,8-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)([O-])[O-]</smiles> is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate.


The molecule <smiles>c1cc[o+]cc1</smiles> <smiles>c1cc[o+]cc1</smiles> is the simplest member of the class of pyryliums that is pyran with a protonated oxygen. It is also related to or classified as pyryliums .


The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O</smiles> <smiles>CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O</smiles> is guttiferone A, (rel-(+))-. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br</smiles> <smiles>C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br</smiles> is 2-bromo-N-[2,3-dihydroindol-1-yl(sulfanylidene)methyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C</smiles> is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid.


The molecule <smiles>C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)[O-]</smiles> is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor.


The molecule <smiles>C(C(COP(=O)([O-])[O-])O)O</smiles> is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.


The molecule <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1C</smiles> <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1C</smiles> is eugenitin. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C=C1)C.O(CC1=CC=CC=C1)C(=O)CN</smiles> <smiles>S(O)(=O)(=O)C1=CC=C(C=C1)C.O(CC1=CC=CC=C1)C(=O)CN</smiles> is Benzyl glycinate 4-methylbenzenesulfonate salt. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C</smiles> <smiles>CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C</smiles> is 6-epi-clusianone, (rel)-. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3</smiles> <smiles>C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3</smiles> is 1-[2-(4-morpholinyl)-2-oxoethyl]-2-pyrido[2,3-b][1,4]thiazinone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O</smiles> is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye.


The molecule <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It is also related to or classified as anthocyanin chlorides .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)OS(=O)(=O)[O-])C5=CC=C(C=C5)OS(=O)(=O)[O-]</smiles> is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin.


The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O</smiles> <smiles>CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O</smiles> is 6-epi-guttiferone J. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O</smiles> <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O</smiles> is Preremirol. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O</smiles> is 5beta-scymnol sulfate. Its functional parent is 5beta-scymnol . It is a conjugate acid of 5beta-scymnol sulfate(1-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is octadecanoate . It is also related to or classified as 2-hydroxy fatty acid anion 18:0  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C1=CC(=CC=2C(=CNC12)CCN)O</smiles> <smiles>C1=CC(=CC=2C(=CNC12)CCN)O</smiles> is A primary amino compound that is the 5-hydroxy derivative of tryptamine. It has the role of neurotransmitter . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is tryptamine .   It is also related to or classified as phenols  . It is also related to or classified as monoamine molecular messenger , tryptamines , primary amino compound , hydroxyindoles .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes.


The molecule <smiles>COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC</smiles> <smiles>COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC</smiles> is A  dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has the role of antifungal agent . It has the role of Aspergillus metabolite . It is also related to or classified as trimethoxyflavone , dihydroxyflavone , monochlorobenzenes .


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O</smiles> is a 20-oxo steroid, a 17alpha-hydroxy steroid, a chlorinated steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C</smiles> is (9xi,14xi,25S)-cholestane-3beta,6alpha,8,15alpha,16beta,26-hexol. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  .   It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6alpha-hydroxy steroid , 26-hydroxy steroid .


The molecule <smiles>[H]C(CC([O-])=O)=CC([O-])=O</smiles> <smiles>[H]C(CC([O-])=O)=CC([O-])=O</smiles> is A pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has the role of human metabolite . It is also related to or classified as pentenedioate .


The molecule <smiles>C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4</smiles> <smiles>C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4</smiles> is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of prodrug . Its functional parent is fluphenazine . It is also related to or classified as organofluorine compound  .   It is also related to or classified as decanoate ester  . It is also related to or classified as phenothiazines , N-alkylpiperazine .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-).


The molecule <smiles>CC(C)=CC[C@H](O)C(\C)=C\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O</smiles> <smiles>CC(C)=CC[C@H](O)C(\C)=C\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O</smiles> is 32-hydroxy-ent-guttiferone M. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)O</smiles> is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.


The molecule <smiles>COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C</smiles> <smiles>COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C</smiles> is 2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O</smiles> is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.


The molecule <smiles>C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O</smiles> <smiles>C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O</smiles> is A secondary carboxamide resulting from the formal condensation of the of the carboxy group of 2-hydroxybenzoic acid with the primary amino group of (4S,5S)-4-amino-2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-1,2-oxazolidin-3-one. It is a siderophore isolated from Pseudomonas fluorescens AH2. It has the role of siderophore . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as phenols  . It is also related to or classified as benzamides , imidazoles , isoxazolidinone .


The molecule <smiles>CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS</smiles> <smiles>CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoic acid with the amino group of propan-2-yl (2S)-2-amino-4-(methylsulfonyl)butanoate. It is a farnesyltransferase inhibitor that exhibits anticancer properties. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as ether  . It is also related to or classified as thiol  . It is also related to or classified as isopropyl ester  . It is also related to or classified as sulfone  . It is also related to or classified as benzenes .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O</smiles> is 5'-deoxy-5'-fluoroadenosine.  It is also related to or classified as organofluorine compound  . It is also related to or classified as adenosines .


The molecule <smiles>CC/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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (Z)-hex-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (Z)-hex-3-enoyl-CoA.


The molecule <smiles>C=12N(C3=C(SC1C=CC=C2)C=CC(=C3)C(F)(F)F)CCCN4CCN(CCO)CC4.Cl.Cl</smiles> <smiles>C=12N(C3=C(SC1C=CC=C2)C=CC(=C3)C(F)(F)F)CCCN4CCN(CCO)CC4.Cl.Cl</smiles> is Fluphenazine hydrochloride. It has the role of anticoronaviral agent . It is also related to or classified as phenothiazines .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.


The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O</smiles> is a pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is a pentahydroxyflavanone, a 3',5'-dihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>O=C([O-])CCCCC(=O)OCC(CC)CCCC</smiles> <smiles>O=C([O-])CCCCC(=O)OCC(CC)CCCC</smiles> is di-2-(ethylhexyl) adipate is hydrolysed to produce mono-2-(ethylhexyl) adipate and 2-ethylhexanol. It is also related to or classified as organic molecular entity .


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)C(F)(F)F</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)C(F)(F)F</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).


The molecule <smiles>COc1c2O[C@@H](Cc2c(OC)c2c(C)coc12)C(C)=C</smiles> <smiles>COc1c2O[C@@H](Cc2c(OC)c2c(C)coc12)C(C)=C</smiles> is 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>[H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)[C@H](C)NC)C(=O)N[C@H](C1=CN(CCCCC2=CC=C(CCCCN3C=C(N=N3)[C@@H](NC(=O)[C@@H]3CC[C@]4([H])CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)C3=CC=CC=C3)C=C2)N=N1)C1=CC=CC=C1</smiles> <smiles>[H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)[C@H](C)NC)C(=O)N[C@H](C1=CN(CCCCC2=CC=C(CCCCN3C=C(N=N3)[C@@H](NC(=O)[C@@H]3CC[C@]4([H])CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)C3=CC=CC=C3)C=C2)N=N1)C1=CC=CC=C1</smiles> is A potent cell-permeable and bivalent Smac mimetic which binds to XIAP, cIAP-1 and cIAP-2 proteins (Ki = 0.56 nM,  0.31 nM and 1.1 nM, respectively). It induces apoptosis and tumor regression in cancer xenograft models. It has the role of radiosensitizing agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , organic heterobicyclic compound , triazoles .


The molecule <smiles>O(C(=O)CC/C=C\CCCCC)C</smiles> <smiles>O(C(=O)CC/C=C\CCCCC)C</smiles> is formyl 4Z-decenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is Operculinic acid C. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=C[C@H]([C@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.


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


The molecule <smiles>CC(=O)OCCCSC</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It derives from a 3-methylthiopropanol.


The molecule <smiles>C1[C@@H](NC[C@@H]([NH2+]1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine.


The molecule <smiles>CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]</smiles> is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-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>C1C2=CC3=C(C(=C2C(OC1=O)CC(=O)N)O)C(=O)C4=C(C3=O)C=CC=C4O</smiles> is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.


The molecule <smiles>COc1c(O)c(C(C)=O)c(OC)c2C[C@H](Oc12)C(C)=C</smiles> <smiles>COc1c(O)c(C(C)=O)c(OC)c2C[C@H](Oc12)C(C)=C</smiles> is 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2)OC</smiles> <smiles>COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2)OC</smiles> is 3-(3,4-dimethoxyphenyl)-N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>Cc1c(NO)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(NO)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxylamines , nitrotoluene .


The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)O</smiles> is a methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 4' and a hydroxy group at position 3' respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It is a methoxyaurone and a hydroxyaurone. It derives from an aurone.


The molecule <smiles>C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. It derives from a uridine 5'-monophosphate and a barbituric acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-).


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>CC(C)/C(=N\\OC)/C(=O)O</smiles> is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. It is an oxime O-ether and a monocarboxylic acid. It derives from an isovaleric acid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-42595. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)[O-]</smiles> <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(=O)CC(=O)CC(=O)C(O)=O</smiles> <smiles>CC(=O)CC(=O)CC(=O)C(O)=O</smiles> is 2,4,6-trioxoheptanoic acid. It is a conjugate acid of 2,4,6-trioxoheptanoate . It is also related to or classified as trioxo monocarboxylic acid .


The molecule <smiles>OC(=O)c1cccc(c1)C(O)=O</smiles> <smiles>OC(=O)c1cccc(c1)C(O)=O</smiles> is A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of isophthalate(1-) . It is also related to or classified as benzenedicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](OC(=O)CCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](OC(=O)CCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas,. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)CO</smiles> is an oligosaccharide sulfate consisting of a 3-O-sulfo-beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-glucopyranose . Its functional parent is 3-O-sulfo-beta-D-galactose . It is also related to or classified as oligosaccharide sulfate , glycosylglucose derivative .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]</smiles> is a mononitronaphthalene substituted by a nitro group at position 1. It has a role as an environmental contaminant and a mouse metabolite.


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CN=CC=C3)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CN=CC=C3)C</smiles> is 5,6-dimethyl-N-(3-pyridinylmethyl)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O</smiles> is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is a 15beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.


The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)[O-])O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyoctadecanoic acid.


The molecule <smiles>C[NH2+][C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](CCC([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. Its functional parent is L-glutamate(1-) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has the role of mycotoxin . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alpha-hydroxy ketone  .   It is also related to or classified as enone  . It is also related to or classified as trichothecene  . It is also related to or classified as triol , cyclic ketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\\CC</smiles> is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and a (15Z)-12-oxophyto-10,15-dienoic acid.


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has the role of mycotoxin . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>CC(C)(O)C(O)=O</smiles> <smiles>CC(C)(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of  methyl tertiary-butyl ether. It has the role of human xenobiotic metabolite . Its functional parent is isobutyric acid . It is a conjugate acid of 2-hydroxyisobutyrate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>OC(=O)[C@H](Cc1cc(oc(=O)c1)C(O)=O)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)[C@H](Cc1cc(oc(=O)c1)C(O)=O)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O</smiles> is Musca-aurin-II. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It derives from a fluphenazine.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol.


The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan.


The molecule <smiles>CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> <smiles>CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine which carries a propanoyl group at position 2 and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at position N-10. It is an antipsychotic drug that is used for the treatment of chronic schizophrenia. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as phenothiazines , N-(2-hydroxyethyl)piperazine , aromatic ketone , N-alkylpiperazine .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is also related to or classified as steroid phosphate oxoanion .


The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C</smiles> <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C</smiles> is A dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. Its functional parent is protoporphyrin . It is also related to or classified as protoporphyrins , dicarboxylic acid monoester .


The molecule <smiles>CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO</smiles> <smiles>CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO</smiles> is A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a  cyclin-dependent kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as ethanolamines , 2,6-diaminopurines .


The molecule <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C([O-])C=C2O</smiles> <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C([O-])C=C2O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of diosmetin; major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C)(O)C([O-])=O</smiles> <smiles>CC(C)(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . Its functional parent is isobutyrate . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>CNc1ccccc1</smiles> <smiles>CNc1ccccc1</smiles> is A methylaniline that is  aniline carrying a methyl substituent at the nitrogen atom. Its functional parent is aniline .  It is also related to or classified as secondary amine  . It is also related to or classified as phenylalkylamine  . It is also related to or classified as methylaniline .


The molecule <smiles>C[C@@H](C(=O)[O-])O</smiles> is an optically active form of lactate having (S)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-lactic acid. It is an enantiomer of a (R)-lactate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>Cc1cc(=O)c2c(O)cc([O-])cc2o1</smiles> <smiles>Cc1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is A phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl</smiles> is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene.


The molecule <smiles>O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNCCCN)C(CC)C</smiles> <smiles>O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNCCCN)C(CC)C</smiles> is Kojistatin A. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)CC/C=C(\\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.