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@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@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer  .


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]3NC(C)=O)[C@H](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]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has the role of antimicrobial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> <smiles>[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. Its functional parent is lucidine B . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organonitrogen heterocyclic compound , decahydroquinoline alkaloid , tertiary amino compound .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1</smiles> <smiles>C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has the role of EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor . It has the role of bone morphogenetic protein receptor antagonist . It is also related to or classified as piperidines , pyridines , aromatic ether , pyrazolopyrimidine .


The molecule <smiles>CN(C1CCCCC1)c1nccc(n1)-c1cnc2ccccn12</smiles> <smiles>CN(C1CCCCC1)c1nccc(n1)-c1cnc2ccccn12</smiles> is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as aminopyrimidine , imidazopyridine .


The molecule <smiles>C=CCSSSCC=C</smiles> <smiles>C=CCSSSCC=C</smiles> is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity. It has the role of antioxidant . It has the role of insecticide . It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of antilipemic drug . It has the role of antiprotozoal drug . It has the role of platelet aggregation inhibitor . It has the role of estrogen receptor antagonist . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as organic trisulfide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has the role of antibacterial agent . It is also related to or classified as peptidyl amide , mastoparans .


The molecule <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1</smiles> <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1</smiles> is A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of vasodilator agent . It has the role of anticonvulsant . It has the role of prodrug . It has the role of apoptosis inhibitor . It has the role of cardioprotective agent . It is a conjugate acid of zofenopril(1-) .   It is also related to or classified as thioester  . It is also related to or classified as N-acyl-L-amino acid , aryl sulfide , L-proline derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](N)CO</smiles> is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer).  It is also related to or classified as ether  . It is also related to or classified as amino alcohol .


The molecule <smiles>CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O</smiles> <smiles>CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O</smiles> is A member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of phosphodiesterase IV inhibitor . It is also related to or classified as N-acetylarylamine  .  It is also related to or classified as sulfone  . It is also related to or classified as phthalimides  . It is also related to or classified as aromatic ether .


The molecule <smiles>OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> <smiles>OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has the role of central nervous system drug . It is a conjugate acid of tafamidis(1-) . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , 1,3-benzoxazoles .


The molecule <smiles>[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3</smiles> <smiles>[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3</smiles> is A macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position.   It is also related to or classified as phenols  .  It is also related to or classified as macrocycle  . It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinolines , tertiary amino compound .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> <smiles>NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> is A member of the class of  bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as bipiperidines , tertiary amino compound , aromatic ketone .


The molecule <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1c(F)c(F)c(F)c(F)c1F)C(=O)OCC</smiles> <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1c(F)c(F)c(F)c(F)c1F)C(=O)OCC</smiles> is A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has the role of calcium channel blocker .  It is also related to or classified as ethyl ester  . It is also related to or classified as dihydropyridine  . It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives , pentafluorobenzenes .


The molecule <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has the role of local anaesthetic . It has the role of calcium channel blocker . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of muscle relaxant . It has the role of antispasmodic drug . It is also related to or classified as tertiary amino compound , racemate .


The molecule <smiles>Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)n[nH]1</smiles> <smiles>Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)n[nH]1</smiles> is A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as pyrazoles , aromatic amine , quinazolines , secondary amino compound .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> <smiles>C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is also related to or classified as primary amino compound , artemisinin derivative .


The molecule <smiles>OC(=O)C(O)=O.C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> <smiles>OC(=O)C(O)=O.C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is the maleate salt of beta-aminoarteether. Synthetic artemisinin derivative with potent immunosuppressive activity. It has the role of allergen . It is also related to or classified as maleate salt .


The molecule <smiles>COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has the role of xenobiotic metabolite . Its functional parent is aflatoxin M1 .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as aflatoxin , aromatic ether , cyclic ketal , aromatic ketone .


The molecule <smiles>COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has the role of mammalian metabolite . It has the role of Aspergillus metabolite . It has the role of human xenobiotic metabolite . Its functional parent is aflatoxin B1 .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as aflatoxin , aromatic ether , aromatic ketone .


The molecule <smiles>CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1</smiles> <smiles>CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as anilide  . It is also related to or classified as sulfone  . It is also related to or classified as oxacycle , organosulfur heterocyclic compound , anilide fungicide .


The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O</smiles> <smiles>COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O</smiles> is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)C[C@H](O)c3c12</smiles> <smiles>COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)C[C@H](O)c3c12</smiles> is A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . Its functional parent is aflatoxin B1 . It is also related to or classified as aflatoxin , aromatic ether , aromatic ketone .


The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O</smiles> <smiles>COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has the role of bacterial metabolite . Its functional parent is flaviolin .  It is also related to or classified as phenols  . It is also related to or classified as enol ether  . It is also related to or classified as hydroxy-1,4-naphthoquinone , olefinic compound .


The molecule <smiles>C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 20-hydroxy steroid .


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> is A C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. Its functional parent is progesterone .  It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 17alpha-hydroxy steroid , 20-oxo steroid , 21-oxo steroid .


The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O</smiles> is A C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. Its functional parent is progesterone .  It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 17alpha-hydroxy steroid , 20-oxo steroid , 21-oxo steroid .


The molecule <smiles>COC1=C(C)C(=O)c2c(O)c(c([O-])cc2C1=O)C(C)(CCC=C(C)C)C=C</smiles> <smiles>COC1=C(C)C(=O)c2c(O)c(c([O-])cc2C1=O)C(C)(CCC=C(C)C)C=C</smiles> is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12</smiles> is A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has the role of xenobiotic metabolite . Its functional parent is aflatoxin B1 .  It is also related to or classified as epoxide  . It is also related to or classified as aflatoxin , aromatic ether , cyclic ketal , aromatic ketone .


The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as cholanic acid anion , bile acid anion .


The molecule <smiles>COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC</smiles> <smiles>COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC</smiles> is A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has the role of antineoplastic agent . It has the role of antimitotic . It has the role of bacterial metabolite . It has the role of vesicant . It is also related to or classified as secondary carboxamide  . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxanes , cyclic ketal .


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O</smiles> <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O</smiles> is A C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21. Its functional parent is progesterone .    It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 20-oxo steroid , 21-oxo steroid .


The molecule <smiles>Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3</smiles> <smiles>Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3</smiles> is A single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>COc1cc(C([O-])=O)c2cccc(C)c2c1</smiles> <smiles>COc1cc(C([O-])=O)c2cccc(C)c2c1</smiles> is A naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three L-glycero-alpha-D-manno-heptose residues joined sequentially by (1->7) and (1->3) linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>[O-][Fe]=O</smiles> <smiles>[O-][Fe]=O</smiles> is the inorganic anion obtained by deprotonation of iron(III) oxide-hydroxide; major species at pH 7.3. It is also related to or classified as monovalent inorganic anion .


The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> is A bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>[O-]C(=O)C\C=C\CC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C\C=C\CC(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N</smiles> <smiles>C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has the role of nematicide . It has the role of anthelminthic drug . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as aromatic ether , aryl sulfide , (trifluoromethyl)benzenes .


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence. It is also related to or classified as trisaccharide .


The molecule <smiles>Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C</smiles> <smiles>Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C</smiles> is A hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent . It has the role of nasal decongestant . It is also related to or classified as hydrochloride .


The molecule <smiles>COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite . It is also related to or classified as flavonoid oxoanion .


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]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[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]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO</smiles> is A 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has the role of anabolic agent . It has the role of androgen . It has the role of anti-anaemic agent . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as enone  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as sphingomyelin d18:1/16:0  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. Its functional parent is hexadecanoic acid . Its functional parent is phytosphingosine . It is also related to or classified as sphingomyelin 34:0  . It is also related to or classified as N-acylphytosphingosine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively. It is also related to or classified as glycerophosphocholine .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (R)-enantiomer of edelfosine. It is also related to or classified as 1-octadecyl-2-methylglycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. Its functional parent is N-hexadecanoylsphinganine . It is also related to or classified as N-acylsphinganine-1-phosphoethanolamine zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. Its functional parent is N-hexadecanoylphytosphingosine . It is also related to or classified as N-acylphytosphingosine-1-phosphoethanolamine zwitterion  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC</smiles> is A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  . It is also related to or classified as sphingomyelin 34:0  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (S)-enantiomer of edelfosine. It is also related to or classified as 1-octadecyl-2-methylglycero-3-phosphocholine  .


The molecule <smiles>N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is A diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively.  It is also related to or classified as diol  . It is also related to or classified as amino alcohol , C-nitro compound .


The molecule <smiles>C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N</smiles> <smiles>C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N</smiles> is A macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antimalarial . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as macrolide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aliphatic nitrile  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid . It is a conjugate acid of 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine  .


The molecule <smiles>[Na+].[O-][Cl]=O</smiles> <smiles>[Na+].[O-][Cl]=O</smiles> is an inorganic sodium salt in which chlorite is the counterion. It has the role of oxidising agent . It is also related to or classified as chlorite salt , inorganic sodium salt .


The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 12(S)-HPE(5,8,10)TrE(1-) . It is also related to or classified as hydroperoxyicosatrienoic acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 20-hydroxy steroid .


The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroperoxyicosatrienoate , icosanoid anion .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is a conjugate acid of 12(S)-HPE(8,10,14)TrE(1-) . It is also related to or classified as 12-HPE(8,10,14)TrE  .


The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as hydroperoxydocosahexaenoate .


The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is gamma-linolenate . It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C27, very long straight-chain, saturated fatty acid. It has the role of plant metabolite . It is a conjugate acid of heptacosanoate . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-diphosphate(3-)  .


The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has the role of platelet aggregation inhibitor . Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of 12-HPEPE(1-) . It is also related to or classified as hydroperoxyicosapentaenoic acid .


The molecule <smiles>CC1=NCCC1</smiles> <smiles>CC1=NCCC1</smiles> is A member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is also related to or classified as pyrroline  . It is also related to or classified as imine  .


The molecule <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is a conjugate acid of N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 14(S)-HPDHE(1-) . It is also related to or classified as 14-HPDHE  .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. Its functional parent is icosa-5,9,11,14-tetraenoic acid .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O</smiles> is A 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has the role of mammalian metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 2-acyl-sn-glycero-3-phosphate  .


The molecule <smiles>C[C@@H]1CCCN1</smiles> <smiles>C[C@@H]1CCCN1</smiles> is A 2-methylpyrrolidine that has (R)-configuration. It is also related to or classified as 2-methylpyrrolidine  .


The molecule <smiles>[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC</smiles> <smiles>[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC</smiles> is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It is a conjugate acid of perindopril(1-) . It is also related to or classified as ethyl ester  .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as organic heterobicyclic compound , dicarboxylic acid monoester .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a conjugate acid of 1,2-dicapryl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  . It is also related to or classified as decanoate ester  .


The molecule <smiles>Cc1cc(C[C@H](N)C(O)=O)cc(O)c1O</smiles> <smiles>Cc1cc(C[C@H](N)C(O)=O)cc(O)c1O</smiles> is A tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively.  It is also related to or classified as catechols  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. Its functional parent is gamma-linolenic acid . It is a conjugate acid of 10(R)-HPO(6,8,12)TrE(1-) . It is also related to or classified as 10-HPO(6,8,12)TrE  .


The molecule <smiles>C[C@H](O)[C@H](C)[C@H](N)C(O)=O</smiles> <smiles>C[C@H](O)[C@H](C)[C@H](N)C(O)=O</smiles> is an  L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has the role of plant metabolite . It is also related to or classified as amino alcohol , non-proteinogenic L-alpha-amino acid , L-isoleucine derivative .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCC</smiles> is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. Its functional parent is hexanoic acid . It is also related to or classified as N-acylsphingosine 1-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>Cc1cccc2c(cc(O)cc12)C(O)=O</smiles> <smiles>Cc1cccc2c(cc(O)cc12)C(O)=O</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has the role of bacterial metabolite . It is a conjugate acid of 3-hydroxy-5-methyl-1-naphthoate . It is also related to or classified as naphthols , naphthoic acid .


The molecule <smiles>Cc1cccc2c(cccc12)C(O)=O</smiles> <smiles>Cc1cccc2c(cccc12)C(O)=O</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has the role of bacterial metabolite . It is a conjugate acid of 5-methyl-1-naphthoate . It is also related to or classified as naphthoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a conjugate acid of 1-caproyl-sn-glycero-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 hexanoate ester  .


The molecule <smiles>N[C@@H](CCCNO)C(O)=O</smiles> <smiles>N[C@@H](CCCNO)C(O)=O</smiles> is A member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is also related to or classified as L-ornithine derivative , hydroxylamines , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)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-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine  .


The molecule <smiles>O[C@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> is A hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of 3-deoxy-D-threo-hex-2-ulosarate(2-) . It is also related to or classified as hexaric acid derivative .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-rhodosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-rhodosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>Cc1cc(C[C@H](N)C(O)=O)ccc1O</smiles> <smiles>Cc1cc(C[C@H](N)C(O)=O)ccc1O</smiles> is A tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


The molecule <smiles>CC(C)=CCOc1ccc(C[C@H](N)C(O)=O)cc1</smiles> <smiles>CC(C)=CCOc1ccc(C[C@H](N)C(O)=O)cc1</smiles> is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as tetracenomycin .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has the role of mouse metabolite . Its functional parent is arachidonic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 2-deoxy-beta-L-fucose as the sugar component. It is a conjugate acid of dTDP-2-deoxy-beta-L-fucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is aklavinone . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  .  It is also related to or classified as anthracycline  .   It is also related to or classified as polyketide  . It is also related to or classified as aminoglycoside , tetracenequinones , disaccharide derivative .


The molecule <smiles>CC(C)=CCc1cccc2Nc3cccc(C(O)=O)c3Nc12</smiles> <smiles>CC(C)=CCc1cccc2Nc3cccc(C(O)=O)c3Nc12</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has the role of bacterial metabolite . It is a conjugate acid of 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate . It is also related to or classified as aromatic carboxylic acid , phenazines , olefinic compound .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(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 3-sulfinopropionic acid. It has the role of bacterial metabolite . Its functional parent is 3-sulfinopropionic acid . It is a conjugate acid of 3-sulfinopropionyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C</smiles> <smiles>CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C</smiles> is A 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has the role of plant metabolite . It is also related to or classified as terpenoid  . It is also related to or classified as 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one  .


The molecule <smiles>CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> <smiles>CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has the role of bacterial xenobiotic metabolite . Its functional parent is flaviolin . It is a conjugate acid of 3-linalylflaviolin-2-olate .  It is also related to or classified as phenols  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>Cc1cc(O)cc2c(C(O)=O)c(O)ccc12</smiles> <smiles>Cc1cc(O)cc2c(C(O)=O)c(O)ccc12</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has the role of bacterial metabolite . It is a conjugate acid of 2,7-dihydroxy-5-methyl-1-naphthoate . It is also related to or classified as naphthalenediols , naphthoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. Its functional parent is oleic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. Its functional parent is succinic acid . It is a conjugate acid of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-) .  It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as hemisuccinate .


The molecule <smiles>N[C@@H](CCC(=O)Nc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)Nc1ccccc1)C(O)=O</smiles> is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is also related to or classified as anilide  . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)c2c1</smiles> <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)c2c1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. Its functional parent is 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid . It is a conjugate acid of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>OC(=O)c1cccc2Nc3ccccc3Nc12</smiles> <smiles>OC(=O)c1cccc2Nc3ccccc3Nc12</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has the role of bacterial metabolite . It is a conjugate acid of 5,10-dihydrophenazine-1-carboxylate . It is also related to or classified as aromatic carboxylic acid , phenazines .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid . It is a conjugate acid of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. Its functional parent is glutaric acid . It is a conjugate acid of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-) . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(C)=O</smiles> is A 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. Its functional parent is acetic acid . It is a conjugate acid of 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. Its functional parent is (9Z)-octadecen-1-ol . It is a conjugate acid of 1-oleyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate  .


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. Its functional parent is Delta(4)-dafachronic acid . It is a conjugate acid of Delta(4)-dafachronoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 2- and 5-positions. Its functional parent is D-ribose . It is a conjugate acid of D-ribofuranose-2,5-bisphosphate(4-) . It is also related to or classified as ribose bisphosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has the role of metabolite . Its functional parent is aklavinone . It is also related to or classified as methyl ester  .  It is also related to or classified as phenols  .  It is also related to or classified as anthracycline  .  It is also related to or classified as polyketide  . It is also related to or classified as p-quinones , aminoglycoside , trisaccharide derivative .


The molecule <smiles>C[C@H]([NH3+])CO</smiles> <smiles>C[C@H]([NH3+])CO</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of (S)-2-aminopropan-1-ol . It is also related to or classified as 2-aminopropan-1-ol(1+)  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1</smiles> <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> <smiles>[O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C</smiles> <smiles>COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C</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 the role of bacterial metabolite . Its functional parent is flaviolin . It is a conjugate acid of 6-linalyl-2-O,3-dimethylflaviolin-7-olate .  It is also related to or classified as phenols  . It is also related to or classified as enol ether  . It is also related to or classified as hydroxy-1,4-naphthoquinone , olefinic compound .


The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> <smiles>COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> is A member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is  replaced by a methyl group. It has the role of bacterial metabolite . Its functional parent is flaviolin . It is a conjugate acid of 2-O,3-dimethylflaviolin-7-olate .  It is also related to or classified as phenols  . It is also related to or classified as enol ether  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


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]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[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]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has the role of plant metabolite . Its functional parent is vitexin . It is a conjugate acid of vitexin 2''-O-beta-L-rhamnoside(1-) . It is also related to or classified as C-glycosyl compound , trihydroxyflavone , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(C)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. Its functional parent is acetic acid . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>COc1cc(C(O)=O)c2cccc(C)c2c1</smiles> <smiles>COc1cc(C(O)=O)c2cccc(C)c2c1</smiles> is A naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has the role of bacterial metabolite . It is a conjugate acid of 3-methoxy-5-methyl-1-naphthoate . It is also related to or classified as naphthoic acid , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. Its functional parent is hexadecanoic acid . It is also related to or classified as N-acylsphinganine-1-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. Its functional parent is hexadecanoic acid . Its functional parent is phytosphingosine . It is also related to or classified as N-acylphytosphingosine-1-phosphoethanolamine  .


The molecule <smiles>C[C@@H](O)CCCCCCCCCC(O)=O</smiles> <smiles>C[C@@H](O)CCCCCCCCCC(O)=O</smiles> is an 11-hydroxylauric acid that has R configuration. It is a conjugate acid of (R)-11-hydroxylaurate(1-) . It is also related to or classified as 11-hydroxylauric acid  .


The molecule <smiles>OCCCCCCC\C=C\C(O)=O</smiles> <smiles>OCCCCCCC\C=C\C(O)=O</smiles> is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has the role of geroprotector . It has the role of animal metabolite .  It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A dihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It has the role of plant metabolite . Its functional parent is vitexin . It is a conjugate acid of 7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-) .  It is also related to or classified as monomethoxyflavone  . It is also related to or classified as C-glycosyl compound , dihydroxyflavone , disaccharide derivative .


The molecule <smiles>C[C@H](O)[C@H](O)C[C@@H](O)C=O</smiles> <smiles>C[C@H](O)[C@H](O)C[C@@H](O)C=O</smiles> is an aldehyde that is the acyclic form of ascarylose. It is also related to or classified as aldehyde  . It is also related to or classified as ascarylose .


The molecule <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> is A monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a conjugate acid of 3beta-hydroxy-7-oxo-5beta-cholan-24-oate . It is also related to or classified as oxo-5beta-cholanic acid , monohydroxy-5beta-cholanic acid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a conjugate acid of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC(C)(OO)c1ccccc1</smiles> <smiles>CC(C)(OO)c1ccccc1</smiles> is A peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has the role of Mycoplasma genitalium metabolite . It has the role of oxidising agent . It has the role of environmental contaminant . It is also related to or classified as peroxol  .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z)-icosadienoic acid. It is a conjugate acid of (8Z,11Z)-icosadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>[Na+].[Na+].[O-][Cr]([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[O-][Cr]([O-])(=O)=O</smiles> is an inorganic sodium salt consisting of sodium and chromate ions in a 2:1 ratio. It has the role of diagnostic agent . It has the role of carcinogenic agent . It has the role of oxidising agent . It has the role of poison . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is a conjugate acid of (5Z,11Z,14Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>O=C1C=C(Nc2ccccc2)C(=O)c2cccnc12</smiles> <smiles>O=C1C=C(Nc2ccccc2)C(=O)c2cccnc12</smiles> is A quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has the role of antineoplastic agent . It has the role of EC 4.6.1.2 (guanylate cyclase) inhibitor .   It is also related to or classified as aminoquinoline  . It is also related to or classified as quinolone , p-quinones , aromatic amine .


The molecule <smiles>Oc1ccc(\C=C\c2ccc(\C=C\c3ccc(O)cc3)c(Br)c2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2ccc(\C=C\c3ccc(O)cc3)c(Br)c2)cc1</smiles> is an organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups. It has the role of fluorescent dye .  It is also related to or classified as organobromine compound  . It is also related to or classified as polyphenol .


The molecule <smiles>CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCc1ccc(Cc2nccc3ccccc23)cc1</smiles> <smiles>CCCCc1ccc(Cc2nccc3ccccc23)cc1</smiles> is A member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring. It is also related to or classified as isoquinolines .


The molecule <smiles>CC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a conjugate acid of (9Z,12Z)-pentadecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>Nc1nc(NO)c2nc[nH]c2n1</smiles> <smiles>Nc1nc(NO)c2nc[nH]c2n1</smiles> is A 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has the role of mutagen . It has the role of teratogenic agent . Its functional parent is adenine . It is also related to or classified as hydroxylamines , 2,6-diaminopurines , nucleobase analogue .


The molecule <smiles>C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O</smiles> <smiles>C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O</smiles> is A monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of hepatotoxic agent . It has the role of apoptosis inducer . Its functional parent is cantharidin . It is also related to or classified as monoterpenoid , dicarboxylic acid , bridged compound , oxabicycloalkane .


The molecule <smiles>[O-][Cl](=O)(=O)=O.CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C</smiles> <smiles>[O-][Cl](=O)(=O)=O.CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C</smiles> is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has the role of reagent . It has the role of fluorochrome . It is also related to or classified as xanthene dye , organic perchlorate salt .


The molecule <smiles>C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is a conjugate acid of (9Z,12Z)-tetradecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(O)=O</smiles> is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of (8Z,11Z)-icosadienoate(1-) . It is also related to or classified as icosadienoic acid .


The molecule <smiles>CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-heptadecadienoic acid. It is a conjugate acid of (9Z,12Z)-heptadecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCC(O)=O</smiles> is an octadecadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 6 and 9. It is a conjugate acid of (6Z,9Z)-octadecadienoate . It is also related to or classified as octadecadienoic acid .


The molecule <smiles>c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> is A member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is also related to or classified as biphenyls , imidazoles .


The molecule <smiles>Cc1nc(C)c(C)s1</smiles> <smiles>Cc1nc(C)c(C)s1</smiles> is A 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has the role of Maillard reaction product . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O</smiles> <smiles>CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O</smiles> is A cyclooctadepsipeptide consisting of  D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has the role of antinematodal drug . It is also related to or classified as semisynthetic derivative , cyclooctadepsipeptide .


The molecule <smiles>CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O</smiles> <smiles>CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O</smiles> is A member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has the role of antifungal agent . It has the role of phytotoxin . It has the role of fungal metabolite . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as polyphenol , dibenzofurans , methyl ketone .


The molecule <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O</smiles> is A glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. Its functional parent is prunetin . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone , glycosyloxyisoflavone .


The molecule <smiles>NCCc1cc(O)c(O)cc1O</smiles> <smiles>NCCc1cc(O)c(O)cc1O</smiles> is A benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has the role of drug metabolite . It has the role of neurotoxin . It has the role of human metabolite . Its functional parent is dopamine .  It is also related to or classified as catecholamine  . It is also related to or classified as benzenetriol , primary amino compound .


The molecule <smiles>C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid.  It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#20 . Its functional parent is (11R)-11-hydroxylauric acid . It is also related to or classified as monocarboxylic acid , 4-O-(1H-indol-3-ylcarbonyl)ascaroside , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>NCCSSCCN</smiles> <smiles>NCCSSCCN</smiles> is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor . Its functional parent is cysteamine . It is also related to or classified as organic disulfide  . It is also related to or classified as primary amino compound .


The molecule <smiles>CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C</smiles> <smiles>CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C</smiles> is an organic cation resulting from the conversion of the carboxylate group of  tetramethylrhodamine to the corresponding ethyl ester. It has the role of fluorochrome . Its functional parent is tetramethylrhodamine . It is also related to or classified as organic cation , xanthene dye .


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


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is a conjugate acid of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol  .


The molecule <smiles>C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor . It is also related to or classified as tertiary amine  . It is also related to or classified as aza-steroid  .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCC([O-])=O</smiles> is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is also related to or classified as octadecadienoate  .