The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has the role of oxytocic . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of prostaglandin E2(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34</smiles> is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H](C(C(=O)O)S)(C(=O)O)N</smiles> is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a thio (sulfanyl) group. It is a C4-dicarboxylic acid, a sulfur-containing amino acid, a thiol, a L-aspartic acid derivative, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 8(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , pentasaccharide derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3)/C=C/CO)CO)C=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3)/C=C/CO)CO)C=C2)CO</smiles> is Citrusin A. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as linoleoyl. It has the role of Brassica napus metabolite . Its functional parent is linoleic acid . It is also related to or classified as 1-acyl-2-linoleoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol  . It is also related to or classified as 1-linoleoyl-2-acyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol  . It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol  .


The molecule <smiles>C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N</smiles> is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).


The molecule <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O</smiles> <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)C(C)C)SC1)[C@H](C(=O)O[C@@H](C=2SC=C(N2)C(=O)OC)[C@@](O)(CC)C)C)C</smiles> <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)C(C)C)SC1)[C@H](C(=O)O[C@@H](C=2SC=C(N2)C(=O)OC)[C@@](O)(CC)C)C)C</smiles> is Lyngbyabellin D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE.


The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as dodecanoyl. Its functional parent is dodecanoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and a henicosanoic acid.


The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of chloroeremomycin . It is also related to or classified as organic cation .


The molecule <smiles>C1=CN=C(C=N1)C(=O)O</smiles> is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as a drug metabolite and an antitubercular agent. It is a conjugate acid of a pyrazine-2-carboxylate.


The molecule <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as HPODE(1-) .


The molecule <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O</smiles> <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O</smiles> is A crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has the role of metabolite . It has the role of bacterial metabolite . It is also related to or classified as catechols  . It is also related to or classified as crown compound  . It is also related to or classified as macrocyclic lactone .


The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)C(OC(=O)C)C=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)C(OC(=O)C)C=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> is Dukunolide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has the role of Brassica napus metabolite . Its functional parent is alpha-linolenic acid . It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol  .


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.


The molecule <smiles>C[C@@H]1CC[C@H](CC1=C)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](CC1=C)C(C)=C</smiles> is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It is also related to or classified as alicyclic compound .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-glucoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-glucoside. It derives from an indoxyl.


The molecule <smiles>NCCC(O)CN</smiles> <smiles>NCCC(O)CN</smiles> is an alkane-alpha,omega-diamine that is putrescine substituted by a hydroxy group at position 2. It has the role of anticonvulsant . It has the role of bacterial metabolite . Its functional parent is putrescine .  It is also related to or classified as secondary alcohol  . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=CC(=C4O3)O)OC)C)CCCC2(C)C</smiles> is a sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. It has a role as a metabolite, an antineoplastic agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of phenols, an aromatic ether, a sesquiterpenoid and an organic heterotetracyclic compound.


The molecule <smiles>N1=C(SCC1CC)C</smiles> <smiles>N1=C(SCC1CC)C</smiles> is 4-ethyl-4,5-dihydro-2-methylthiazole. It has the role of TRP channel modulator . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]12C[C@H]3OC(=O)\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1</smiles> <smiles>[H][C@]12C[C@H]3OC(=O)\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1</smiles> is A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group.    It is also related to or classified as trichothecene  . It is also related to or classified as epoxide  . It is also related to or classified as macrotriolide , macrolide antibiotic , organic heterotetracyclic compound .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of prostaglandin F2alpha(1-) .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has the role of Brassica napus metabolite . It is also related to or classified as monogalactosyldiacylglycerol 34:4  .


The molecule <smiles>[NH3+]CCC(O)C[NH3+]</smiles> <smiles>[NH3+]CCC(O)C[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of 2-hydroxyputrescine arising from protonation of both primary amino groups; major species at pH 7.3. Its functional parent is 1,4-butanediammonium . It is a conjugate acid of 2-hydroxyputrescine . It is also related to or classified as alkane-alpha,omega-diammonium(2+) .


The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3OC(=O)C(N(O)C(=O)/C(=N/OC)/[C@H](CC)C)(C[C@H](CC)C)OC3C=C2)O)C4=CC=C(O)C=C4</smiles> <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3OC(=O)C(N(O)C(=O)/C(=N/OC)/[C@H](CC)C)(C[C@H](CC)C)OC3C=C2)O)C4=CC=C(O)C=C4</smiles> is Hydnellin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)NC(=O)C(C)(F)F</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)NC(=O)C(C)(F)F</smiles> is A semi-synthetic triterpenoid drug. It is an Nrf2 activator that is approved for the treatment of Friedreich's ataxia in adults and adolescents aged 16 years and older. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of cardioprotective agent . 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 organofluorine compound  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid.


The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C</smiles> <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of (R)-bitolterol. It is also related to or classified as bitolterol mesylate  .


The molecule <smiles>CC(C)C(=O)OC(=O)C(C)C</smiles> is an acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from an isobutyric acid.


The molecule <smiles>C(N(C(=O)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C(N(C(=O)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-citrulline zwitterion . It is also related to or classified as amino-acid zwitterion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2OC(OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2OC(OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively.   It is also related to or classified as sulfone  . It is also related to or classified as benzoylpyrazole  . It is also related to or classified as toluenes , aromatic ether , carbonate ester , aromatic ketone .


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


The molecule <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite . It is also related to or classified as phosphatidylglycerol 18:3/16:1  . It is also related to or classified as L-alpha-phosphatidylglycerol  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N</smiles> is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine.


The molecule <smiles>O=C1C2=C(OC=C1C3=CC(OC4OC(C(O)C(C4O)O)C)=C(O)C=C3)C=C(O)C=C2O</smiles> <smiles>O=C1C2=C(OC=C1C3=CC(OC4OC(C(O)C(C4O)O)C)=C(O)C=C3)C=C(O)C=C2O</smiles> is N99-596 B. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It is also related to or classified as all-trans-retinyl ester  . It is also related to or classified as octanoate ester  .


The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium.


The molecule <smiles>CCCCCCC\C=C/C\C=C/C\C=C/CCC#N</smiles> <smiles>CCCCCCC\C=C/C\C=C/C\C=C/CCC#N</smiles> is the nitrile obtained by formal condensation of (Z,Z,Z)-octadeca-4,7,10-trienoic acid with ammonia. It is also related to or classified as fatty nitrile .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> is an amino tetrasaccharide consisting of two alpha-D-mannopyranosyl and two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues joined in sequence by (1->6), (1->4) and (1->4) glycosidic linkages. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCC(CC2)CO</smiles> is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.


The molecule <smiles>CCCCOC(CSC)=O</smiles> <smiles>CCCCOC(CSC)=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of (methylthio)acetic acid with butan-1-ol. It has the role of metabolite . Its functional parent is (methylthio)acetic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@H]([C@@H](O)CCC(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> <smiles>O=C1O[C@H]([C@@H](O)CCC(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 9′alpha-hydroxyzearalenone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


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


The molecule <smiles>CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4</smiles> is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.


The molecule <smiles>NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. Its functional parent is streptidine . It is also related to or classified as guanidines , triol , amino cyclitol .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@@H]2CC[C@H]([C@]4(C3)CCC(=O)O4)[C@@](C)(CO)O)C)C)C(=O)O</smiles> is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Patuletin 3-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@](O1)(C=CCC2(C)C)C</smiles> is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. It has a role as a metabolite. It is an organic heterobicyclic compound and an oxacycle.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(N(C(=O)N(C)N=O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C(N(C(=O)N(C)N=O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. Its functional parent is L-citrulline zwitterion . It is also related to or classified as amino-acid zwitterion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(O)=O</smiles> is A HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,7,11,14-tetraenoic acid . It is also related to or classified as HETE .


The molecule <smiles>COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.* (transferase) inhibitor and an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It is a sulfonamide, a member of quinolines, a member of furans, a member of thiophenes, an aromatic ether and a tertiary carboxamide.


The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> <smiles>O=C1C2=C(O)C(C3=C4O[C@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> is Xylaromanone B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1CCC(=O)NCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.


The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(CCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as octanoyl. Its functional parent is octanoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> is prostaglandin I2. It has the role of mouse metabolite . It is a conjugate acid of prostaglandin I2(1-) . It is also related to or classified as prostaglandins I  .


The molecule <smiles>C1=CC(=CC=C1C=O)S(=O)(=O)[O-]</smiles> is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO</smiles> is A HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is also related to or classified as 8-HPETE(1-)  . It is also related to or classified as HPETE anion .


The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has the role of antimicrobial agent . It has the role of antibacterial drug . Its functional parent is vancomycin aglycone . It is also related to or classified as glycopeptide  . It is also related to or classified as disaccharide derivative , semisynthetic derivative .


The molecule <smiles>O=C1OCC2OC(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C5=C(O)C(O)=C(O)C=C5C(=O)OC3C2OC(=O)C6=CC(O)=C(O)C(O)=C6C7=C(O)C(O)=C8OC(=O)C=9C(=C(O)C(O)=C%10OC(=O)C7=C8C%109)C%11=C(O)C(O)=C(O)C=C1%11</smiles> <smiles>O=C1OCC2OC(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C5=C(O)C(O)=C(O)C=C5C(=O)OC3C2OC(=O)C6=CC(O)=C(O)C(O)=C6C7=C(O)C(O)=C8OC(=O)C=9C(=C(O)C(O)=C%10OC(=O)C7=C8C%109)C%11=C(O)C(O)=C(O)C=C1%11</smiles> is an ellagitannin with formula C48H28O30. It is found in pomegranates and exhibits potent antiinflammatory, antiatherogenic, anticancer, and antioxidant activities. It has the role of autophagy inducer . It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of nutraceutical . It has the role of antiatherogenic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is D-glucopyranose .  It is also related to or classified as carboxylic ester  . It is also related to or classified as ellagitannin .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O</smiles> is a xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a xylose derivative, a glycosyloxyflavone, a monosaccharide derivative and a pentahydroxyflavone. It derives from a myricetin.


The molecule <smiles>[99Tc].P(O)(C([H])([H])P(=O)(O)O)(=O)O</smiles> <smiles>[99Tc].P(O)(C([H])([H])P(=O)(O)O)(=O)O</smiles> is technetium-99 medronate. It is also related to or classified as technetium molecular entity , inorganic phosphonate .


The molecule <smiles>O[C@H]([C@@H](NCC=1C(N)=CC=CC1)CC(C)C)CC(O)=O</smiles> <smiles>O[C@H]([C@@H](NCC=1C(N)=CC=CC1)CC(C)C)CC(O)=O</smiles> is 2-Aminobenzylstatine. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O</smiles> is A 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of 9(S)-HODE(1-) . It is also related to or classified as 9-HODE  .


The molecule <smiles>[H]C(=O)CCCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCCCCC</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has the role of antifungal agent . It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as medium-chain fatty aldehyde  .


The molecule <smiles>C(N(C(=NO)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C(N(C(=NO)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-arginine derivative . It is also related to or classified as amino-acid zwitterion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite . It is also related to or classified as phosphatidylglycerol (18:2/16:1)  . It is also related to or classified as L-alpha-phosphatidylglycerol  .


The molecule <smiles>C1=CC2=C(C(=O)C(=C(C2=O)N)Br)N=C1</smiles> <smiles>C1=CC2=C(C(=O)C(=C(C2=O)N)Br)N=C1</smiles> is 6-amino-7-bromoquinoline-5,8-dione is a synthetic organic compound belonging to the quinolinedione family. This compound is characterized by the presence of an amino group at the 6th position, a bromine atom at the 7th position, and a quinolinedione core. Quinolinediones are known for their diverse biological activities, including anticancer, antibacterial, antifungal, and antimalarial properties. (BenchChem). It is also related to or classified as organic molecular entity .


The molecule <smiles>ClC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> <smiles>ClC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> is Alcalinaphenol C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=C(C=C1O)C=O)O</smiles> is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.


The molecule <smiles>C12=C(C(=C3C(=C1)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)OC)O)OCO2</smiles> <smiles>C12=C(C(=C3C(=C1)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)OC)O)OCO2</smiles> is 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin H2. It has the role of mouse metabolite . It is a conjugate acid of prostaglandin H2(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.


The molecule <smiles>CC([O-])=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> <smiles>CC([O-])=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> is an acetate salt obtained by combining rezafungin with one molar equivalent of acetic acid. It is an echinocandin antifungal indicated in patients 18 years of age or older who have limited or no alternative options for the treatment of candidemia and invasive candidiasis. It is also related to or classified as quaternary ammonium salt , echinocandin , acetate salt , antibiotic antifungal drug .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> is 31-epiLolitrem F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OCC2O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(O)=C(O)C=C7</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OCC2O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(O)=C(O)C=C7</smiles> is Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OP1(=O)O[U](=O)(=O)O1</smiles> <smiles>OP1(=O)O[U](=O)(=O)O1</smiles> is uranyl hydrogenphosphate. It has the role of xenobiotic . It is also related to or classified as inorganic phosphate , uranium coordination entity .


The molecule <smiles>C(N(C(=[NH2+])NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C(N(C(=[NH2+])NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+) . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC</smiles> <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of (R)-bevantolol. It is also related to or classified as bevantolol hydrochloride  .


The molecule <smiles>O=C(O)CCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> <smiles>O=C(O)CCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid.


The molecule <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC(O)=O</smiles> <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC(O)=O</smiles> is tetracenomycin F2. It is a conjugate acid of tetracenomycin F2(1-) . It is also related to or classified as tetracenomycin .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.


The molecule <smiles>[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O</smiles> <smiles>[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O</smiles> is A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has the role of antifungal agent . Its functional parent is uridine . It is also related to or classified as nikkomycin .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lupane.


The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC</smiles> <smiles>[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 7, 11 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)C(O)=O</smiles> is cis-Resveratrol 4'-O-glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. Its functional parent is beta-lactose . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)\C=C\c1ccccc1O</smiles> <smiles>OC(=O)\C=C\c1ccccc1O</smiles> is the trans-isomer of 2-coumaric acid. It has the role of antioxidant . It has the role of metabolite . It is a conjugate acid of trans-2-coumarate . It is also related to or classified as 2-coumaric acid  . It is also related to or classified as phenols  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)OC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F</smiles> is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls.


The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=CC=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCN)C)C)C)/C</smiles> <smiles>O=C(O)/C(=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=CC=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCN)C)C)C)/C</smiles> is Linearmycin A. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O)=C(C)C(O1)=C23</smiles> <smiles>COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O)=C(C)C(O1)=C23</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2R,4S)-2-(4-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-4,5,7-triol across the 1- and 2-positions of beta-D-glucopyranose. It is a natural product extracted from the fern plant, Pronephrium penangianum and exerts antiproliferative and antifibrotic activity. It has the role of antioxidant . It has the role of antifibrotic agent . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , methoxybenzenes , monosaccharide derivative , hydroxyflavan .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>OCl</smiles> <smiles>OCl</smiles> is A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of human metabolite . It is a conjugate acid of hypochlorite . It is also related to or classified as reactive oxygen species , chlorine oxoacid .


The molecule <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC</smiles> <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of (S)-bevantolol. It is also related to or classified as bevantolol hydrochloride  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O</smiles> is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin D(5+). It is a conjugate acid of a Nbeta-acetylstreptothricin D.


The molecule <smiles>OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> <smiles>OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has the role of radioopaque medium . It is also related to or classified as organoammonium salt .


The molecule <smiles>O=C1OC(C(=O)NCC(O)CC(O)C(O)CCC(=CC=CC(CCCC(CCCCC(C=C1C)C)=O)CC)COC)CCC</smiles> <smiles>O=C1OC(C(=O)NCC(O)CC(O)C(O)CCC(=CC=CC(CCCC(CCCCC(C=C1C)C)=O)CC)COC)CCC</smiles> is M-230B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


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


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC3=CNC=N3)=O)CC=4N=CNC4)=O)CC=5C=CC(=CC5)O)=O)CC=6C=CC(=CC6)O</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC3=CNC=N3)=O)CC=4N=CNC4)=O)CC=5C=CC(=CC5)O)=O)CC=6C=CC(=CC6)O</smiles> is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has the role of epitope . It is also related to or classified as hexapeptide .


The molecule <smiles>C(C(C(OC(C(O)=O)(F)C(F)(F)F)(F)F)(F)F)(F)(F)F</smiles> <smiles>C(C(C(OC(C(O)=O)(F)C(F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown.   It is also related to or classified as ether  . It is also related to or classified as perfluorinated compound , monocarboxylic acid .


The molecule <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite . It is also related to or classified as phosphatidylglycerol (18:1/16:1)  . It is also related to or classified as L-alpha-phosphatidylglycerol  .


The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is cis-3,4-leucopelargonidin. It is also related to or classified as leucoanthocyanidin  . It is also related to or classified as pentahydroxyflavan .


The molecule <smiles>CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2C(C(C2=O)CCCN=C(N)N)C(=O)O</smiles> is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is 15-dehydro-prostaglandin E2. Its functional parent is prostaglandin E2 . It is a conjugate acid of 15-dehydro-prostaglandin E2(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.


The molecule <smiles>CCCCCCc1ccc(CCCCCCCC(O)=O)o1</smiles> <smiles>CCCCCCc1ccc(CCCCCCCC(O)=O)o1</smiles> is 8-(5-hexylfuran-2-yl)octanoic acid. Its functional parent is octanoic acid . It is also related to or classified as furans , heterocyclic fatty acid .


The molecule <smiles>[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> <smiles>[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> is an organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. It has the role of anti-ulcer drug . It has the role of thromboxane A2 antagonist . It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>CCCC1=C(CNC(=O)C2=CC(=CC3=C2C=NN3C(C)C)C2=CC=NC(=C2)N2CCN(C)CC2)C(=O)NC(C)=C1</smiles> <smiles>CCCC1=C(CNC(=O)C2=CC(=CC3=C2C=NN3C(C)C)C2=CC=NC(=C2)N2CCN(C)CC2)C(=O)NC(C)=C1</smiles> is A member of the class of indazoles that is 1-isopropyl-1H-indazole-4-carboxamide in which the nitrogen of the carboxamide group is substituted by a (6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl group and in which the indazole ring is substituted at position 6 by a 2-(4-methylpiperazin-1-yl)pyridin-4-yl group. A highly potent and selective EZH2 inhibitor (IC50 = 4 nM). It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyridone , aminopyridine , indazoles , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N</smiles> is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It derives from a 1,6-naphthyridine.


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


The molecule <smiles>[1H+]</smiles> <smiles>[1H+]</smiles> is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is also related to or classified as hydron  . It is also related to or classified as nucleon  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is A kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has the role of Brassica napus metabolite . Its functional parent is gentiobiose . It is also related to or classified as trihydroxyflavone , disaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> <smiles>CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is also related to or classified as organoiodine compound  . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)NCC(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CC4=CNC=N4)=O)C(CC)C)=O</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)NCC(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CC4=CNC=N4)=O)C(CC)C)=O</smiles> is A pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has the role of epitope . It is also related to or classified as pentapeptide .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C</smiles> is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.


The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is vancomycin aglycone . It is also related to or classified as glycopeptide  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>OC(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> <smiles>OC(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has the role of bacterial metabolite . It is a conjugate acid of clavaldehyde(1-) .  It is also related to or classified as beta-lactam  .  It is also related to or classified as enal  . It is also related to or classified as organic heterobicyclic compound , oxo monocarboxylic acid .


The molecule <smiles>CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C</smiles> is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is a fatty acid methyl ester, an epoxide, an enoate ester and a juvenile hormone.


The molecule <smiles>CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23</smiles> <smiles>CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23</smiles> is DND-153 dye. It has the role of fluorochrome . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is A member of the class of diazepanes that is 1,4-diazepane substituted by 3-[(3,4,5-trimethoxybenzoyl)oxy]propyl groups at positions 1 and 4. It is a potent adenosine uptake inhibitor that exhibits antiplatelet, antianginal and vasodilator properties. It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of cardioprotective agent .   It is also related to or classified as diester  . It is also related to or classified as benzoate ester , diazepane , methoxybenzenes .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


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


The molecule <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)[O-])O</smiles> <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)[O-])O</smiles> is A tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvate  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C</smiles> <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C</smiles> is the hydrochloride salt of (R)-bambuterol. It is also related to or classified as bambuterol hydrochloride  .


The molecule <smiles>O=C1C2=C([C@@H]3O[C@H]([C@H]2[C@H]4[C@@H](OC=C5[C@@]34C(=O)C6O[C@@H]6[C@H]5O)C)C)[C@H](O)[C@@H]7[C@H]1O7</smiles> <smiles>O=C1C2=C([C@@H]3O[C@H]([C@H]2[C@H]4[C@@H](OC=C5[C@@]34C(=O)C6O[C@@H]6[C@H]5O)C)C)[C@H](O)[C@@H]7[C@H]1O7</smiles> is Epoxyquinol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2</smiles> is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO</smiles> is A mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages. It is also related to or classified as mannohexaose .


The molecule <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C(N=C(C=C8)N)=O)[C@@H]([C@@H]7OP(OC[C@H]9O[C@@H](N%10C(N=C(C=C%10)N)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C(N=C(C=C%12)N)=O)[C@@H]([C@@H]%11O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%13[C@H](O[C@@H](N%14C(NC(C=C%14)=O)=O)[C@@H]%13O)COP(=O)(O)O[C@@H]%15[C@H](O[C@@H](N%16C=%17N=C(NC(C%17N=C%16)=O)N)[C@@H]%15O)CO</smiles> <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C(N=C(C=C8)N)=O)[C@@H]([C@@H]7OP(OC[C@H]9O[C@@H](N%10C(N=C(C=C%10)N)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C(N=C(C=C%12)N)=O)[C@@H]([C@@H]%11O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%13[C@H](O[C@@H](N%14C(NC(C=C%14)=O)=O)[C@@H]%13O)COP(=O)(O)O[C@@H]%15[C@H](O[C@@H](N%16C=%17N=C(NC(C%17N=C%16)=O)N)[C@@H]%15O)CO</smiles> is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C. It is also related to or classified as RNA fragment .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@@]34[C@@]1(O)[C@H](O[C@@H](C3)CC(O4)=O)C)[C@@H]5O[C@@H]([C@@H](O)C(C5)N(C)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@@]34[C@@]1(O)[C@H](O[C@@H](C3)CC(O4)=O)C)[C@@H]5O[C@@H]([C@@H](O)C(C5)N(C)C)C</smiles> is MDN-0171. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.


The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=CC(=C3)OC)OC</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. It is a dimethoxybenzene, a benzoate ester, a monoterpenoid and a carbobicyclic compound. It derives from a (-)-borneol and a 3,5-dimethoxybenzoic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OCC(O)C(O)C5O)C=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OCC(O)C(O)C5O)C=C4)C</smiles> is Kaempferol 3-rhamnoside 4'-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC\C=C/CC1OC1CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC1OC1CCCCCCCC(O)=O</smiles> is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of 9(10)-EpOME(1-) . It is also related to or classified as epoxyoctadecenoic acid .


The molecule <smiles>C(C[NH3+])CCNCCC(O)=O</smiles> <smiles>C(C[NH3+])CCNCCC(O)=O</smiles> is Putreanine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)[O-])O</smiles> <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)[O-])O</smiles> is A tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvate  .


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


The molecule <smiles>C/C(=C\\C(=O)N(C)C)/OP(=O)(OC)OC</smiles> is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical.


The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCN)C)C)C)/C</smiles> <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCN)C)C)C)/C</smiles> is Linearmycin B. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C%21=NC=NC(=C%21N=C%20)N)[C@@H]([C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C(N=C(C=C%23)N)=O)[C@@H]([C@@H]%22O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%24[C@H](O[C@@H](N%25C%26=NC=NC(=C%26N=C%25)N)[C@@H]%24O)COP(=O)(O)O[C@@H]%27[C@H](O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]%27O)CO</smiles> <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C%21=NC=NC(=C%21N=C%20)N)[C@@H]([C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C(N=C(C=C%23)N)=O)[C@@H]([C@@H]%22O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%24[C@H](O[C@@H](N%25C%26=NC=NC(=C%26N=C%25)N)[C@@H]%24O)COP(=O)(O)O[C@@H]%27[C@H](O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]%27O)CO</smiles> is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C. It is also related to or classified as RNA fragment .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is A member of the class of  prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of prostaglandin D2(1-) . It is also related to or classified as prostaglandins D  .


The molecule <smiles>C(CCC(=O)[O-])CCN</smiles> is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 6-aminohexanoic acid zwitterion and a 6-aminohexanoic acid.


The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> is 15-dehydro-prostaglandin I2. Its functional parent is prostaglandin I2 . It is a conjugate acid of 15-dehydro-prostaglandin I2(1-) . It is also related to or classified as prostaglandins I  .


The molecule <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)[O-])O</smiles> <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)[O-])O</smiles> is A 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is also related to or classified as 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate  .


The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> is Himeic acid F. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O=C1NC(=O)C(C=N1)=N#N</smiles> <smiles>O=C1NC(=O)C(C=N1)=N#N</smiles> is 5-diazouracil. Its functional parent is uracil . It is also related to or classified as diazo compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a dioleoylphosphatidate(2-).


The molecule <smiles>CC(=O)NCCCCC(O)=O</smiles> <smiles>CC(=O)NCCCCC(O)=O</smiles> is A member of the class of  acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has the role of metabolite . Its functional parent is 5-aminopentanoic acid . It is a conjugate acid of 5-acetamidopentanoate . It is also related to or classified as acetamides .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)OC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)OC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. It derives from an oscr#32. It is a conjugate acid of an oscr#32-CoA(4-).


The molecule <smiles>CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C. It is also related to or classified as RNA fragment .


The molecule <smiles>C1[C@H](C(=O)N[C@@H]1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O</smiles> is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones.


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is A streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring). Its functional parent is streptomycin . It is also related to or classified as streptomycins .


The molecule <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  . It is also related to or classified as 3,5-Diiodothyronine  .


The molecule <smiles>[123Sb]</smiles> is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is an antimony(0) and an antimony atom.


The molecule <smiles>CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C</smiles> <smiles>CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C</smiles> is Avermectin B2a aglycone. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as macrocyclic lactone , spiroketal .


The molecule <smiles>OC12COC(C=3C=C4OC(COC)C(OC4=CC3OC)C5=CC=C6OCOC6=C5)C2COC1OC7=C(OC)C=C8OCOC8=C7OC</smiles> <smiles>OC12COC(C=3C=C4OC(COC)C(OC4=CC3OC)C5=CC=C6OCOC6=C5)C2COC1OC7=C(OC)C=C8OCOC8=C7OC</smiles> is haedoxan A. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCN)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>C(C[NH3+])CC[NH2+]CCC([O-])=O</smiles> <smiles>C(C[NH3+])CC[NH2+]CCC([O-])=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as N-substituted putrescine .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.


The molecule <smiles>O=C(OC)/C=C/C(=C/C(C(O)C1=C(O)C(NC(=O)C)=CC(=C1)O)C)/C</smiles> <smiles>O=C(OC)/C=C/C(=C/C(C(O)C1=C(O)C(NC(=O)C)=CC(=C1)O)C)/C</smiles> is NFAT-68. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C(CNC(=S)N)C(=O)O</smiles> <smiles>C(CNC(=S)N)C(=O)O</smiles> is 3-thioureidopropionic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.


The molecule <smiles>[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> <smiles>[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a  2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrrolidines , 1-benzofurans .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(O)C=C3)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(O)C=C3)C(O)=O</smiles> is trans-Resveratrol 3-O-glucuronide. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N</smiles> is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has a role as an antibacterial agent and a metabolite. It is an aminoglycoside antibiotic, an amino cyclitol glycoside, a primary amino compound, a diol and a monocarboxylic acid amide.


The molecule <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C(O)=O</smiles> <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C(O)=O</smiles> is A dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate . It is also related to or classified as dihydroxy monocarboxylic acid , muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>[C@]12([C@@]3(CCCC([C@]([C@@]3([C@@H](C1)O)[H])([H])[C@H]2O)(C)C)C)C</smiles> <smiles>[C@]12([C@@]3(CCCC([C@]([C@@]3([C@@H](C1)O)[H])([H])[C@H]2O)(C)C)C)C</smiles> is A sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has the role of mycotoxin . It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@]6(O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[H])[H]</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@]6(O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[H])[H]</smiles> is A quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has the role of Brassica napus metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as trisaccharide derivative , quercetin O-glycoside .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)N)O)O</smiles> is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.


The molecule <smiles>CN(C)C(=O)[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1NC(=O)CCCC(=O)O.[Fe]</smiles> is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group.


The molecule <smiles>S(CC1NC(=C2C(=O)CCC2)C([C@H](C3C(=O)N(C)C4=C3C=CC=C4)C)NC1=O)C</smiles> <smiles>S(CC1NC(=C2C(=O)CCC2)C([C@H](C3C(=O)N(C)C4=C3C=CC=C4)C)NC1=O)C</smiles> is FR900452 B. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .