The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O</smiles> is a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a L-prolino group and a L-lysine residue.


The molecule <smiles>O[V](=O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a vanadium oxoanion and a divalent inorganic anion. It is a conjugate base of a dihydrogenvanadate. It is a conjugate acid of a vanadate(3-).


The molecule <smiles>[H]N(C)C</smiles> <smiles>[H]N(C)C</smiles> is A secondary aliphatic amine where both N-substituents are methyl. It has the role of metabolite .  It is also related to or classified as secondary aliphatic amine  . It is also related to or classified as methylamines .


The molecule <smiles>CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (S)-configuration. It is the less active enantiomer of methadone and has very little activity on opioid receptors and mainly responsible for the inhibition of hERG K+ channels and thus for cardiac toxicity. The drug is currently under clinical development for the treatment of major depressive disorder. It has the role of opioid analgesic . It has the role of NMDA receptor antagonist . It is also related to or classified as 6-(dimethylamino)-4,4-diphenylheptan-3-one  .


The molecule <smiles>CCC1CC1C/C=C\\CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. It derives from a hexadecanoic acid and a propionic acid.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O</smiles> is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is a bridged compound, a diol, a cyclic ether and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>[26Al]</smiles> <smiles>[26Al]</smiles> is the radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years. It is also related to or classified as aluminium atom  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , trisaccharide derivative .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@H](CCS)N)C(=O)O)N</smiles> is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.


The molecule <smiles>O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> <smiles>O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> is the methanesulfonate trihydrate salt of ziprasidone. It is also related to or classified as hydrate , methanesulfonate salt .


The molecule <smiles>N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is also related to or classified as N-substituted pyrraline  . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3O)F</smiles> <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3O)F</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group.   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as fluorophenol , benzothiazoles .


The molecule <smiles>CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. Its functional parent is heptan-3-one . It is also related to or classified as ketone  . It is also related to or classified as benzenes , tertiary amino compound , diarylmethane .


The molecule <smiles>CCOC(=O)CN1C(=O)C=CC(=N1)C=CC2=CC=CC=C2</smiles> <smiles>CCOC(=O)CN1C(=O)C=CC(=N1)C=CC2=CC=CC=C2</smiles> is 2-[6-oxo-3-(2-phenylethenyl)-1-pyridazinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(=C)C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C</smiles> is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.


The molecule <smiles>OCCc1ccc(O)c(O)c1</smiles> <smiles>OCCc1ccc(O)c(O)c1</smiles> is A member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 2-(4-hydroxyphenyl)ethanol . It is also related to or classified as primary alcohol  . It is also related to or classified as catechols  .


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


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>OC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2</smiles> <smiles>OC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2</smiles> is PB-22 N-pentanoic acid-3-carboxyindole metabolite. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine.


The molecule <smiles>C(C(CCSSCCC(C(=O)O)N)N)(O)=O</smiles> <smiles>C(C(CCSSCCC(C(=O)O)N)N)(O)=O</smiles> is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has the role of human metabolite . It is also related to or classified as homocystines .


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)CC3=CC=CC=C3OC</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)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7R,8R)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(C1=CC=C(CCCCCCCCCCCC)C=C1)(O)(=O)=O</smiles> <smiles>S(C1=CC=C(CCCCCCCCCCCC)C=C1)(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group. It is also related to or classified as dodecylbenzenesulfonic acid .


The molecule <smiles>CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of NMDA receptor antagonist . It is also related to or classified as 6-(dimethylamino)-4,4-diphenylheptan-3-one  .


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA.


The molecule <smiles>COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)=CC=C1O</smiles> <smiles>COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)=CC=C1O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>S1C(=C(C=C1)C)C=C2N=C(OC2=O)C</smiles> <smiles>S1C(=C(C=C1)C)C=C2N=C(OC2=O)C</smiles> is 2-methyl-4-[(3-methyl-2-thienyl)methylene]-1,3-oxazol-5(4H)-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A1. It is a gibberellin ester, a lactone, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a gibberellin A1.


The molecule <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(3-carboxypropanoyl)-N-hydroxycadaverine with the amino group of N-(3-carboxypropanoyl)-N-hydroxycadaverine. It is a siderophore isolated from the marine bacterium Tenacibaculum mesophilum. It has the role of siderophore . It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is N-(3-carboxypropanoyl)-N-hydroxycadaverine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as hydroxamic acid , primary amino compound , amino monocarboxylic acid .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)O)N</smiles> is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.


The molecule <smiles>C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C</smiles> <smiles>C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C</smiles> is Cyclopamine. It has the role of glioma-associated oncogene inhibitor . It is also related to or classified as piperidines .


The molecule <smiles>C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O</smiles> is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane.


The molecule <smiles>Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O</smiles> <smiles>Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has the role of epitope . It is also related to or classified as L-lysine derivative , imidazolium ion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[Kr]</smiles> <smiles>[Kr]</smiles> is krypton (81mKr) gas. It is also related to or classified as noble gas molecular entity .


The molecule <smiles>CC(C1=CC=CC=C1N2C=CC=N2)NCC(=O)NC3=NC=CN=C3</smiles> is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound.


The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC</smiles> <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , 1,3-benzoxazoles , benzoxazolium ion .


The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=[NH+]C3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.


The molecule <smiles>C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is A very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as mycolate , branched-chain fatty acid anion , oxo fatty acid anion .


The molecule <smiles>CC(C)[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(C)[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+).


The molecule <smiles>C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr</smiles> is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator.


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)C(=O)CC)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)C(=O)CC)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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>NCCO[N+]([O-])=O</smiles> <smiles>NCCO[N+]([O-])=O</smiles> is A nitrate ester resulting from the formal condensation of the hydroxy group of ethanolamine with the hydroxy group of nitric acid. It causes vasodilation by generating nitric oxide and is used for the treatment of angina pectoris and ischemic heart disease. It has the role of vasodilator agent . Its functional parent is ethanolamine . It is also related to or classified as primary amino compound , nitrate ester .


The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanidin glycoside that is the cinnamate ester obtained by the formal condensation of 6''-hydroxy group of pelargonidin 3-O-beta-D-glucoside with trans-4-coumaric acid. It has a role as a plant metabolite. It is an anthocyanidin glycoside, a monosaccharide derivative and a cinnamate ester. It derives from a trans-4-coumaric acid and a pelargonidin 3-O-beta-D-glucoside.


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7beta-position. It is a metabolite of dehydroepiandrosterone. It has the role of estrogen . It has the role of animal metabolite . It has the role of human blood serum metabolite . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as androstanoid .


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


The molecule <smiles>C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O</smiles> is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O</smiles> <smiles>NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O</smiles> is an organosulfonate salt obtained by combining equimolar amounts of aminoethyl nitrate and 4-toluenesulfonic acid. Used as a vasodilator for the treatment of angina. It has the role of vasodilator agent . It is also related to or classified as organosulfonate salt .


The molecule <smiles>C(CC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine.


The molecule <smiles>O(C=1C=C(CCCCCCCCCCCCCCC)C=CC1C(O)=O)C(=O)C</smiles> <smiles>O(C=1C=C(CCCCCCCCCCCCCCC)C=CC1C(O)=O)C(=O)C</smiles> is 2-acetyloxy-4-pentadecylbenzoic acid. Its functional parent is acetylsalicylic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as benzoic acids , salicylates .


The molecule <smiles>[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]</smiles> is a metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has a role as a flame retardant, a mordant and an astringent. It is a metal sulfate, an aluminium salt and a potassium salt. It contains an aluminium(3+).


The molecule <smiles>CS(=O)(=O)CCC(C(=O)O)N</smiles> is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.


The molecule <smiles>O1C(NC=C(C(=O)CCC)C(OCC)=O)=CC=C1C(OC)=O</smiles> <smiles>O1C(NC=C(C(=O)CCC)C(OCC)=O)=CC=C1C(OC)=O</smiles> is methyl 5-{[2-(ethoxycarbonyl)-3-oxohex-1-enyl]amino}-2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> <smiles>COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is quercetin . It is a conjugate acid of rhamnacene-3-olate .   It is also related to or classified as phenols  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone , aromatic ether .


The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C</smiles> is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>Cc1ncc(CO)c(CN)c1O</smiles> <smiles>Cc1ncc(CO)c(CN)c1O</smiles> is A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has the role of iron chelator . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of nephroprotective agent . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 , monohydroxypyridine , hydroxymethylpyridine , aminoalkylpyridine .


The molecule <smiles>CC1(C)CC(=O)N(CCCC[NH+]2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> <smiles>CC1(C)CC(=O)N(CCCC[NH+]2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is A tertiary ammonium ion that is conjugate acid of gepirone resulting from the protonation of the piperazine nitrogen; Major species at pH 7.3. It is a conjugate acid of gepirone . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)F)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>[H][C@@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1</smiles> <smiles>[H][C@@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1</smiles> is A 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide that has (R)-configuration. It is also related to or classified as 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide  .


The molecule <smiles>CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C</smiles> <smiles>CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C</smiles> is 5-cyano-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate base of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.


The molecule <smiles>S(=O)(=O)(N)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> <smiles>S(=O)(=O)(N)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> is Altemicidin. It is a conjugate acid of altemicidin(1-) . It is also related to or classified as N-acyl-L-amino acid .


The molecule <smiles>O=C1O[C@H](CCCC[C@H](C/C(=C/C(=C/C(=O)O[C@H]([C@@H](C(=O)O)CO)CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)/C)/C)C)[C@H]1CO</smiles> <smiles>O=C1O[C@H](CCCC[C@H](C/C(=C/C(=C/C(=O)O[C@H]([C@@H](C(=O)O)CO)CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)/C)/C)C)[C@H]1CO</smiles> is Fusariumester B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[38S]</smiles> <smiles>[38S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min. It is also related to or classified as sulfur atom  .


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.


The molecule <smiles>CN1CCC[C@H]1C2=CNC(=O)C=C2</smiles> is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.


The molecule <smiles>CSC</smiles> <smiles>CSC</smiles> is A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has the role of marine metabolite . It has the role of Escherichia coli metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It has the role of algal metabolite . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> <smiles>CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is A member of the class of piperidones that is piperidine-2,6-dione substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 1 and two methyl groups at position 4. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of serotonergic agonist . It is also related to or classified as pyrimidines , N-alkylpiperazine , piperidones .


The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-).


The molecule <smiles>[31P]</smiles> <smiles>[31P]</smiles> is the stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2. It is also related to or classified as phosphorus atom  .


The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> <smiles>CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO</smiles> is (2S,3R,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O</smiles> is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.


The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.


The molecule <smiles>CCCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of butyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a butyrylglycine.


The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O)[H])C(O)=O</smiles> <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O)[H])C(O)=O</smiles> is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has the role of antifungal agent . It has the role of protein synthesis inhibitor . It is also related to or classified as glycoside  . It is also related to or classified as tetracyclic diterpenoid , monosaccharide derivative .


The molecule <smiles>CCCn1c(CO)ccc1C=O</smiles> <smiles>CCCn1c(CO)ccc1C=O</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group. It is also related to or classified as N-substituted pyrraline  .


The molecule <smiles>[Fe](O)(O)O</smiles> <smiles>[Fe](O)(O)O</smiles> is ferric hydroxide. It is also related to or classified as transition element molecular entity , metallic base .


The molecule <smiles>CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl.C[C@@H](CO)O.O</smiles> is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol.


The molecule <smiles>C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl</smiles> <smiles>C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl</smiles> is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as benzodioxine .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)[O-])O)O)O)[NH3+])O</smiles> is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is a tautomer of a psychosine sulfate.


The molecule <smiles>C1CC(=O)O[C@@H]1C(=O)O</smiles> is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid It is a butan-4-olide and a monocarboxylic acid. It derives from a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1</smiles> <smiles>CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 4-amino-5-chloro-2-ethoxybenzoic acid with the amino group of 1-[4-(4-fluorobenzyl)morpholin-2-yl]methanamine. It is also related to or classified as secondary carboxamide  .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , aromatic ether , morpholines , substituted aniline , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a methacrylic acid and a coenzyme A. It is a conjugate acid of a methacrylyl-CoA(4-).


The molecule <smiles>N([H])([H])[H]</smiles> <smiles>N([H])([H])[H]</smiles> is A (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has the role of radioactive imaging agent . It is also related to or classified as (13)N-modified compound .


The molecule <smiles>CN1C2=CC=CC=C2N=C1NCC3=C(C=C(C=C3)OC)O</smiles> <smiles>CN1C2=CC=CC=C2N=C1NCC3=C(C=C(C=C3)OC)O</smiles> is 5-methoxy-2-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).


The molecule <smiles>CCCCC/C=C\\C=C\\C(=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 (2-trans,4-cis)-deca-2,4-dienoic acid. It is a medium-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a (2E,4Z)-deca-2,4-dienoyl-CoA(4-).


The molecule <smiles>[28Al]</smiles> <smiles>[28Al]</smiles> is the radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min. It is also related to or classified as aluminium atom  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N</smiles> is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine. It is a monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a L-thyroxine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[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[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end, in the arrangement shown. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>FC(F)(F)C=1C(=CN=C(OC)C1)C(=O)N</smiles> <smiles>FC(F)(F)C=1C(=CN=C(OC)C1)C(=O)N</smiles> is 6-methoxy-4-(trifluoromethyl)nicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


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


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> <smiles>CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> is an aromatic ether that is 4-chlorophenol in which the hydroxy group is replaced by a 2-[dodecyl(dimethyl)azaniumyl]ethoxy group. It has the role of antiseptic drug . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a conjugate acid of 1-palmitoyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  . It is also related to or classified as 1-palmitoylglycerol 3-phosphate  .


The molecule <smiles>COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O</smiles> is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.


The molecule <smiles>S(C=1C=C(CCCCCCCCCCCC)C=CC1)(O)(=O)=O</smiles> <smiles>S(C=1C=C(CCCCCCCCCCCC)C=CC1)(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group. It is also related to or classified as dodecylbenzenesulfonic acid .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has the role of metabolite . It has the role of flavouring agent . Its functional parent is eriodictyol . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]</smiles> is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->6)-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>O1[C@H](CC(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1[C@H](CC(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O</smiles> is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has a role as a plant metabolite and a histological dye. It is an organic heterotetracyclic compound, a polyphenol, a tertiary alcohol and an oxacycle.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O</smiles> is a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-).


The molecule <smiles>CC(C)OP(O)(=O)OC(C)C</smiles> <smiles>CC(C)OP(O)(=O)OC(C)C</smiles> is diisopropyl hydrogen phosphate. It is a conjugate acid of diisopropyl phosphate(1-) . It is also related to or classified as dialkyl phosphate .


The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1</smiles> is the organic bromide salt of dodeclonium. It is an antispetic drug and an ingredient found in creams such as Phlebocreme and Sedorrhoide which are recommended for use in some painful anal pathologies (hemorrhoidal crisis). It has the role of antiseptic drug . It is also related to or classified as organic bromide salt .


The molecule <smiles>CN(C)C(=N)N=C(N)N.Cl</smiles> is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has the role of epitope . It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CSCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytrihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-trihomomethioninate.


The molecule <smiles>C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O</smiles> <smiles>C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O</smiles> is cobalt-precorrin-6A. It is a conjugate acid of cobalt-precorrin-6A(7-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O</smiles> is 11-keto-Octacosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)O)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.


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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin dodecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>O=C[C@@H](N)CC=1C=CC(=CC1)O</smiles> <smiles>O=C[C@@H](N)CC=1C=CC(=CC1)O</smiles> is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde.  It is also related to or classified as phenols  . It is also related to or classified as amino aldehyde , primary amino compound .


The molecule <smiles>C(C)(C)[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2)C[C@@H](CC1)C</smiles> <smiles>C(C)(C)[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2)C[C@@H](CC1)C</smiles> is menthyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).


The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]([C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is (+)-vincadifformine which carries a hydroxy group at position 19S. A natural product found in several plant species including Alstonia venenata and Catharanthus trichophyllus. It has a role as a plant metabolite. It is a methyl ester, an Aspidosperma alkaloid, an alkaloid ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a secondary alcohol, a secondary amino compound and a tertiary amino compound. It is a conjugate base of a (+)-minovincinine(1+). It is an enantiomer of a (-)-minovincinine.


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


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide consisting of a linear tetrasaccharide comprising beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as hexasaccharide .


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


The molecule <smiles>CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O</smiles> is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)(C(C)=O)C2=C(C)C(=NO2)C</smiles> <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)(C(C)=O)C2=C(C)C(=NO2)C</smiles> is sulfisoxazole acetyl.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown.


The molecule <smiles>O=c1ccocc1</smiles> <smiles>O=c1ccocc1</smiles> is A pyranone that is 4H-pyran substituted by an oxo group at position 4. It is also related to or classified as 4-pyranones .


The molecule <smiles>CSCCCCCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>FCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>FCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is 20-Fluoroeicosanoic acid. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as fluoro fatty acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a lissamine fast red(2-).


The molecule <smiles>N1N=C(N=C1)N</smiles> <smiles>N1N=C(N=C1)N</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of EC 1.11.1.6 (catalase) inhibitor . It is also related to or classified as aromatic amine , triazoles .


The molecule <smiles>C(CI)(CI)O</smiles> <smiles>C(CI)(CI)O</smiles> is diiodohydroxypropane. It is also related to or classified as alcohol  . It is also related to or classified as organoiodine compound  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is A cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. Its functional parent is precorrin-8X . It is a conjugate acid of cobalt-precorrin-8(6-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F</smiles> <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F</smiles> is N-(3,4-dimethyl-5-isoxazolyl)-4-[[3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C(O)=O</smiles> <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C(O)=O</smiles> is an isoquinoline alkaloid produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus. It has the role of Aspergillus metabolite . It is a conjugate acid of fumisoquin C(1-) . It is also related to or classified as diol  . It is also related to or classified as isoquinoline alkaloid , monocarboxylic acid , organic heterotricyclic compound .


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)CCC3=CC=CC=C3)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)CCC3=CC=CC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#28 and a (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of a bhas#28(1-).


The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O</smiles> is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.


The molecule <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CN(CC4)C(OCC=5OC(OC5C)=O)=O)[H])([C@@](C2=O)(NC(/C(/C6=NSC(=N6)N)=N\O)=O)[H])[H])C(O)=O</smiles> <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CN(CC4)C(OCC=5OC(OC5C)=O)=O)[H])([C@@](C2=O)(NC(/C(/C6=NSC(=N6)N)=N\O)=O)[H])[H])C(O)=O</smiles> is ceftobiprole medocaril. It has the role of prodrug . It is also related to or classified as cephalosporin  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CN</smiles> is a 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has a role as an animal metabolite, a venom, an EC 2.7.11.13 (protein kinase C) inhibitor, a hepatoprotective agent, an apoptosis inducer, a neuroprotective agent and an antineoplastic agent. It is a polypeptide and a peptidyl amide.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O)CO)O)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is an amino hexasaccharide comprising beta-D-glucose, N-acetyl-beta-D-galactosamine, alpha-D-glucose, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues in (1->3), (1->4), (1->4) and (1->3) sequence, to the N-acetyl-beta-D-galactosamine residue contiguous to the reducing-end mannose residue of which is also linked (1->3) a further beta-D-glucose residue.


The molecule <smiles>C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as ultra-long-chain fatty acid anion  . It is also related to or classified as mycolate , branched-chain fatty acid anion , hydroxy fatty acid anion .


The molecule <smiles>C1=CC=C2C(=C1)C=CN2CC(=O)O</smiles> is an indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group. It is a monocarboxylic acid and an indolyl carboxylic acid. It derives from an acetic acid.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)C(C)(CCC=C(C)C)C=C)O)OC</smiles> is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate.


The molecule <smiles>CC(C)CCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCc1ccc(C=O)n1CCCCCC(O)=O</smiles> <smiles>OCc1ccc(C=O)n1CCCCCC(O)=O</smiles> is A pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is also related to or classified as N-substituted pyrraline  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>O(CCC1=CC(OC)=C(C=C1)OC)[C@H]2[C@@H](CCCC2)N3CC[C@H](C3)O</smiles> <smiles>O(CCC1=CC(OC)=C(C=C1)OC)[C@H]2[C@@H](CCCC2)N3CC[C@H](C3)O</smiles> is vernakalant. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)[O-])OCC=C)O)O)O</smiles> is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll It is a conjugate base of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll.


The molecule <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1CC(C)C)C)=O)CC3=CC=CC=C3)C</smiles> <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1CC(C)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide D. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=NC3=O)C4=CNC5=C4C=C(C=C5)O</smiles> is a hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has a role as a bacterial metabolite. It is a member of hydroxyindoles and a member of pyrroles. It derives from a L-tryptophan.


The molecule <smiles>[37S]</smiles> <smiles>[37S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 36.9711257 and  half-life of 5.05 min. It is also related to or classified as sulfur atom  .


The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl</smiles> <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl</smiles> is A member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has the role of herbicide . It has the role of synthetic auxin . It is a conjugate acid of benazolin(1-) . It is also related to or classified as monocarboxylic acid , benzothiazoles , organochlorine pesticide .


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


The molecule <smiles>S1C(C2=NC(OCC(OCC)=O)=C(C(=C2)C=3OC=CC3)C#N)=CC=C1</smiles> <smiles>S1C(C2=NC(OCC(OCC)=O)=C(C(=C2)C=3OC=CC3)C#N)=CC=C1</smiles> is ethyl 2-{[3-cyano-4-(2-furyl)-6-(2-thienyl)-2-pyridinyl]oxy}acetate. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It is a member of piperidines, a monocarboxylic acid amide, a member of monochlorobenzenes and a tertiary alcohol. It is a conjugate base of a loperamide(1+).


The molecule <smiles>C1CC2=C([C@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is a conjugate base of a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C[C@@H](CO)CCNc1ncnc2nc[nH]c12</smiles> <smiles>C[C@@H](CO)CCNc1ncnc2nc[nH]c12</smiles> is A 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has the role of cytokinin . It has the role of plant metabolite . It is also related to or classified as 6-alkylaminopurine  .


The molecule <smiles>C=1C(=CC=C(C1OC)O)CNC(CCCC/C=C\C(C)C)=O</smiles> <smiles>C=1C(=CC=C(C1OC)O)CNC(CCCC/C=C\C(C)C)=O</smiles> is zucapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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=C(O2)C(=O)[O-])O)O</smiles> is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,22-dioxochol-4-en-24-oyl-CoA.


The molecule <smiles>CCCCCCCCCCCCC(O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate . It is also related to or classified as 2-hydroxy fatty acid anion 14:0  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1</smiles> <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1</smiles> is an organic chloride salt of thiamine(1+) monophosphate. It is also related to or classified as vitamin B1 , organic chloride salt .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion.


The molecule <smiles>[27Al]</smiles> <smiles>[27Al]</smiles> is the stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2. It is also related to or classified as aluminium atom  .


The molecule <smiles>[SH-]</smiles> is a sulfur hydride. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydrogen sulfide. It is a conjugate acid of a sulfide(2-).


The molecule <smiles>[H][C@@]1(CCC2=CC(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1</smiles> <smiles>[H][C@@]1(CCC2=CC(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1</smiles> is A member of the class of tetralins that is 5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogens at positions 5 and 6 are replaced by 4-[2-(pyrrolidin-1-yl)ethoxy]phenyl and phenyl groups, respectively (the 5R,6S-stereoisomer). It is a selective estrogen receptor modulator indicated for the prevention and treatment of osteoporosis in post-menopausal women. It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of estrogen receptor antagonist . It has the role of estrogen receptor agonist . It has the role of cardioprotective agent . It is also related to or classified as naphthols , aromatic ether , tetralins , N-alkylpyrrolidine .


The molecule <smiles>OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is the 2-oxo derivative of homocitric acid. Its functional parent is homocitric acid . It is a conjugate acid of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadecatrienoylglycine.


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(OC)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> is Rubasperone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC(=O)C1=NC=CN=C1N</smiles> is a pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is a member of pyrazines, a methyl ester and an aromatic amine.


The molecule <smiles>CC(C)[C@@H](N)C(O)=O</smiles> <smiles>CC(C)[C@@H](N)C(O)=O</smiles> is the D-enantiomer of valine. It is a conjugate acid of D-valinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as valine  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C=C1)N=O</smiles> is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene.


The molecule <smiles>CC1=C(C(=CC=C1)C)C(=O)O</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.


The molecule <smiles>CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3</smiles> <smiles>CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3</smiles> is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3</smiles> <smiles>CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3</smiles> is dexlansoprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a beta-D-galactopyranosyl diglyceride that consists of 2,3-diacyl-sn-glycerol having dodecanoyl as the acyl groups and the beta-D-galactopyranosyl residue attached at position 1.


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CCC(=O)O5)C)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an acetate ester and a gamma-lactone.


The molecule <smiles>O.ClCCN(CCCl)P1(=O)NCCCO1</smiles> <smiles>O.ClCCN(CCCl)P1(=O)NCCCO1</smiles> is the monohydrate of cyclophosphamide. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of carcinogenic agent . It is also related to or classified as hydrate .


The molecule <smiles>O=C1C2=C(O)C3=C(C(=O)[C@@]4(OC)[C@@]([C@@H]3O)(O4)[C@]56O[C@@]5(OC)C(=O)C=7C=C8OC(C)=CC(C8=C(C7[C@H]6O)O)=O)C=C2OC(=C1)C</smiles> <smiles>O=C1C2=C(O)C3=C(C(=O)[C@@]4(OC)[C@@]([C@@H]3O)(O4)[C@]56O[C@@]5(OC)C(=O)C=7C=C8OC(C)=CC(C8=C(C7[C@H]6O)O)=O)C=C2OC(=C1)C</smiles> is Diaporine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CCN(CC3)C</smiles> <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CCN(CC3)C</smiles> is 5-(4-Methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O</smiles> is a cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a tertiary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a conjugate acid of ganglioside GM1(1-) . It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine  . It is also related to or classified as sialotetraosylceramide .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17740. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)(C=O)[C@H](C(=O)[O-])O</smiles> is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-4-dehydropantoic acid.


The molecule <smiles>C(CSCCO)O</smiles> is a diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom It has a role as an antioxidant, a solvent, a metabolite and an antineoplastic agent. It is a diol and an aliphatic sulfide. It derives from a mercaptoethanol.


The molecule <smiles>[C@@H]1(CCC(=CC1)C)C(C)C</smiles> <smiles>[C@@H]1(CCC(=CC1)C)C(C)C</smiles> is A 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has the role of plant metabolite . It is also related to or classified as 1-methyl-4-(propan-2-yl)cyclohex-1-ene  .


The molecule <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C([O-])=O</smiles> <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of fumisoquin C, obtained from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O.O.O.O.Cl[Fe]Cl</smiles> is a hydrate that is the tetrahydrate form of iron dichloride. It is a hydrate, an iron coordination entity and an inorganic chloride. It contains an iron dichloride.


The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine.


The molecule <smiles>O\C(C([O-])=O)=C(\O)C([O-])=O</smiles> <smiles>O\C(C([O-])=O)=C(\O)C([O-])=O</smiles> is A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. Its functional parent is fumarate(2-) . It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=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=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)CC1=CNC=N1)C(C)O)C(C)O)C(=O)NC(C(C)C)C(N)=O</smiles> <smiles>CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)CC1=CNC=N1)C(C)O)C(C)O)C(=O)NC(C(C)C)C(N)=O</smiles> is A naturally occurring 27-amino acid peptide found in humans and released by ductal mucosa in response to acid in the lumen. It is also related to or classified as secretin  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond. It is an alpha,beta-unsaturated monocarboxylic acid, an oligosaccharide sulfate, an enol, a member of acetamides and an amino disaccharide.


The molecule <smiles>OCCCC(O)=O</smiles> <smiles>OCCCC(O)=O</smiles> is A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has the role of sedative . It has the role of general anaesthetic . It has the role of neurotoxin . It has the role of GHB receptor agonist . Its functional parent is butyric acid . It is a conjugate acid of 4-hydroxybutyrate . It is also related to or classified as hydroxybutyric acid , 4-hydroxy monocarboxylic acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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>C(CC[NH3+])CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)O</smiles> is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosamine 1-phosphate.


The molecule <smiles>[H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(OS([O-])(=O)=O)=C1O)[C@H]2O</smiles> <smiles>[H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(OS([O-])(=O)=O)=C1O)[C@H]2O</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of fumisoquin B; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>OC([C@H](CC(NO)=O)N)=O</smiles> <smiles>OC([C@H](CC(NO)=O)N)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4. It is also related to or classified as hydroxamic acid , L-asparagine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CN=CN=C3)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)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-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>N1CC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H]2C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(N)=O)CSSC3)=O)CCCCN)CO)CCCNC(=N)N)=O)CSSC2)CO)=O)C(O)C)=O)CSSC[C@@H](C(N[C@H](C1=O)CCCCN)=O)N)=O)CC(O)=O)=O)CC=4C=CC(=CC4)O)CCSC)=O)CC(C)C)CCCNC(=N)N)CO)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O</smiles> <smiles>N1CC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H]2C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(N)=O)CSSC3)=O)CCCCN)CO)CCCNC(=N)N)=O)CSSC2)CO)=O)C(O)C)=O)CSSC[C@@H](C(N[C@H](C1=O)CCCCN)=O)N)=O)CC(O)=O)=O)CC=4C=CC(=CC4)O)CCSC)=O)CC(C)C)CCCNC(=N)N)CO)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O</smiles> is A heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Gly-Lys-Gly-Ala-Lys-Cys-Ser-Arg-Leu-Met-Tyr-Asp-Cys-Cys-Thr-Gly-Ser-Cys-Arg-Ser-Gly-Lys-Cys-NH2 with three disulfide bridges between cysteine residues 1-16, 8-20 and 15-25.  A neuronal N-type Ca(2+) channel blocker in mammalian and amphibian brain, it blocks release of GABA and glutamate at neuronal synapses. Used as a probe for calcium channel receptors, it is selective for different receptor subtypes. A synthetic form, named ziconotide, is an atypical analgesic agent for the amelioration of severe and chronic pain. It has the role of non-narcotic analgesic . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>CCCCCCCC=O</smiles> <smiles>CCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has the role of plant metabolite . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as medium-chain fatty aldehyde  .


The molecule <smiles>C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C</smiles> is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@@H]2O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@@H]2O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> is A mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group. It is also related to or classified as beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp  .


The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)O</smiles> is a xylulose. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a D-xylulose.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC1=C(C(=C(C(=N1)N)C#N)C2=CC=CO2)CC</smiles> <smiles>CCCC1=C(C(=C(C(=N1)N)C#N)C2=CC=CO2)CC</smiles> is 2-amino-5-ethyl-4-(2-furanyl)-6-propyl-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O</smiles> <smiles>[H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O</smiles> is A pyridoisoquinoline that is (11aR)-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinoline substituted by hydoxy groups at positions 1S,7,8 and 11R, by an amino group at position 3S and an oxo group at position 4. It is produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus. It has the role of Aspergillus metabolite .   It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , tetrol , primary amino compound , pyridoisoquinoline .


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)C(C)(C)O</smiles> is a tertiary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is the 6-O-phospho derivative of dihydrostreptomycin. Its functional parent is dihydrostreptomycin . It is also related to or classified as streptomycin phosphate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> is A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has the role of vasodilator agent . It has the role of oxytocic . It is also related to or classified as heterodetic cyclic peptide , peptide hormone .


The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid.


The molecule <smiles>CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12</smiles> <smiles>CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has a role as an antitussive. It is a conjugate acid of a dibunate.