The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. 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]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I.


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is the D-threo-isomer of a ketoaldonic acid compound. It is a conjugate acid of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate . It is also related to or classified as ketoaldonic acid .


The molecule <smiles>O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> <smiles>O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> is A hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as hydrate .


The molecule <smiles>O(C1=C(C(=CC(=C1C)O)CO)COC)C</smiles> <smiles>O(C1=C(C(=CC(=C1C)O)CO)COC)C</smiles> is Maristachone B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O[C@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> <smiles>O[C@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC</smiles> <smiles>[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC</smiles> is prostane.  It is also related to or classified as 1-heptyl-2-octylcyclopentane  . It is also related to or classified as natural product fundamental parent .


The molecule <smiles>[O-][N+](=O)C1=CNC(Cl)=C1Cl</smiles> <smiles>[O-][N+](=O)C1=CNC(Cl)=C1Cl</smiles> is A member of the class of pyrroles that is 1H-pyrrole which is substituted by chloro groups at positions 2 and 3 and by a nitro group  position 4. It is the simplest member of the pyrrolomycins, a family of natural products found in several species of the Streptomyces genus. The compound is active against Gram-positive and Gram-negative bacteria and some genera of fungi. It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrroles , C-nitro compound , antibiotic antifungal agent .


The molecule <smiles>CCCCCCCCCCC[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)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA.


The molecule <smiles>C=C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](CO)O)O</smiles> is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin.


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=C(O)C=CC=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=C(O)C=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is O-thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C=2C(N(C=3C1=CC=CC3)C)=CC=CC2</smiles> <smiles>O=C1C=2C(N(C=3C1=CC=CC3)C)=CC=CC2</smiles> is 10-Methyl-9(10H)-acridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)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=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,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]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C\c1ccccc1</smiles> <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C\c1ccccc1</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has the role of epitope . Its functional parent is glutaric acid . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>O1C(C1)(C2=C(OC(=O)C(C)C)C=C(C=C2)C)COC(=O)C(C)C</smiles> <smiles>O1C(C1)(C2=C(OC(=O)C(C)C)C=C(C=C2)C)COC(=O)C(C)C</smiles> is Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O</smiles> is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).


The molecule <smiles>Oc1ccc(cc1\N=N\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\N=N\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>Oc1ccc(cc1\N=N\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\N=N\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> is A bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is also related to or classified as azobenzenes  . It is also related to or classified as naphthalenesulfonic acid , diamino-1,3,5-triazine , bis(azo) compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C</smiles> is alpha-zeacarotene. It is also related to or classified as carotenoid  epsilon-end derivative  . It is also related to or classified as cyclic carotene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 3. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has the role of antineoplastic agent . It is also related to or classified as syringaresinol  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=CC=3OC(=O)C=C(C3C=C2)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=CC=3OC(=O)C=C(C3C=C2)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is 4-Methylumbelliferyl beta-D-cellobioside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.


The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3</smiles> is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline.


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]</smiles> <smiles>[H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]</smiles> is A iridoid monoterpenoid glycoside isolated from Galium verum. It has the role of metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as iridoid monoterpenoid , monosaccharide derivative .


The molecule <smiles>CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC</smiles> is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)F</smiles> is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.


The molecule <smiles>O(C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)N)C(=O)C</smiles> <smiles>O(C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)N)C(=O)C</smiles> is 2-(acetyloxy)-3-amino-1-[1,2-di(acetyloxy)ethyl]-3-oxopropyl acetate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)(O)=O</smiles> <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)(O)=O</smiles> is A carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. Its functional parent is hexanoic acid . It is a conjugate acid of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate . It is also related to or classified as monounsaturated fatty acid , carbocyclic fatty acid , cyclopentanones , oxo fatty acid .


The molecule <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCCC#CCC(Cl)Cl</smiles> <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCCC#CCC(Cl)Cl</smiles> is Taveuniamide D. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(N5C=6C(N=C5)=CC=CC6)=CC4)C)[H])(CC2)[H])[H])(CC1)C</smiles> <smiles>O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(N5C=6C(N=C5)=CC=CC6)=CC4)C)[H])(CC2)[H])[H])(CC1)C</smiles> is Galeterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime.


The molecule <smiles>C1=CC=C(C=C1)C(=O)N</smiles> is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCC=CCC=CCC=CCC</smiles> is (3S,7Z,10Z,13Z)-3-hydroxyhexadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)O)OP(=O)(O)O</smiles> is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.


The molecule <smiles>O=C1C2(OC(=O)C(C2CC3C1COC(C3)CCC(C)C)C(=O)CCCCCCCCCCC)C</smiles> <smiles>O=C1C2(OC(=O)C(C2CC3C1COC(C3)CCC(C)C)C(=O)CCCCCCCCCCC)C</smiles> is Hordeumflavin B. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)OC</smiles> <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)OC</smiles> is 4'-methylcatechin 3-sulfate. Its functional parent is catechin . It is also related to or classified as hydroxyflavan .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC/C=C/C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC/C=C/C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. Its functional parent is trans-hex-4-enoic acid . It is a conjugate acid of (E)-hex-4-enoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>O.[Ca++].CC([O-])=O.CC([O-])=O</smiles> <smiles>O.[Ca++].CC([O-])=O.CC([O-])=O</smiles> is the monohydrate of calcium acetate. It has the role of chelator . It is also related to or classified as hydrate .


The molecule <smiles>OC(C([O-])=O)c1ccccc1</smiles> <smiles>OC(C([O-])=O)c1ccccc1</smiles> is mandelate. Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC1=CC[C@H](/C(=C/C=C(\\CCC2=C[C@@H](C1)OC2=O)/C(=C)C)/C)OC</smiles> is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether.


The molecule <smiles>CC(C)CCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate.


The molecule <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is LL-Z 1271alpha. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has the role of metabolite . It has the role of photosensitizing agent . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of protoporphyrinate . It is a conjugate acid of protoporphyrin(2-) . It is also related to or classified as protoporphyrins .


The molecule <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4S,9bR configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline  .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C</smiles> is ATTO 520-7. Its functional parent is ATTO 520-2 . It is also related to or classified as thiabicycloalkane .


The molecule <smiles>C(C[NH+]1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> <smiles>C(C[NH+]1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is A tertiary ammonium ion that is the conjugate acid of pacritinib resulting from the protonation of the pyrrolidine nitrogen; Major species at pH 7.3. It is a conjugate acid of pacritinib . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is S-oleoyl-4'-phosphopantetheine(2-). Its functional parent is oleate . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CCCC(=O)c1c(O)cc(OC)c(C)c1O</smiles> <smiles>CCCC(=O)c1c(O)cc(OC)c(C)c1O</smiles> is Aspidinol. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from an isovaleric acid and a butyryl-CoA. It is a conjugate acid of an isovaleryl-CoA(4-).


The molecule <smiles>[O-]Br</smiles> is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA.


The molecule <smiles>C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1</smiles> <smiles>C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1</smiles> is Zearalanone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aR,4R,9bS configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline  .


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


The molecule <smiles>ClC=1NC=2C3=C([C@@]4([C@](N(C[C@@H](C4)CC#N)C)(CC31)[H])[H])C=CC2</smiles> <smiles>ClC=1NC=2C3=C([C@@]4([C@](N(C[C@@H](C4)CC#N)C)(CC31)[H])[H])C=CC2</smiles> is lergotrile. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.


The molecule <smiles>CNC(=O)Oc1ccc(C)c(C)c1</smiles> <smiles>CNC(=O)Oc1ccc(C)c(C)c1</smiles> is xylylcarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3,4-xylenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]</smiles> is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.


The molecule <smiles>[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as semisynthetic derivative .


The molecule <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has the role of cis-Golgi ArfGEF GBF inhibitor . It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline  .


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


The molecule <smiles>[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> <smiles>[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It is also related to or classified as pyridoisoquinoline .


The molecule <smiles>C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O</smiles> is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+).


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.


The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aR,4S,9bS configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline  .


The molecule <smiles>N1(C(NC(=O)C(=C1)CNCC(=O)O)=S)[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O</smiles> <smiles>N1(C(NC(=O)C(=C1)CNCC(=O)O)=S)[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as glycine derivative , pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 3-lauroyl-2-oleoyl-sn-glycerol.


The molecule <smiles>S1C(=NC(=C1)C(=O)OC)C2=C(NC)C=CC=C2</smiles> <smiles>S1C(=NC(=C1)C(=O)OC)C2=C(NC)C=CC=C2</smiles> is Anithiactin A. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C=1(C(=C(C=C2C1OC(C(=C2O)NC(=O)C3=CC=C(N3)C(O)=O)=O)Cl)O)Cl</smiles> <smiles>C=1(C(=C(C=C2C1OC(C(=C2O)NC(=O)C3=CC=C(N3)C(O)=O)=O)Cl)O)Cl</smiles> is A derivative of cacibiocin A where the hydrogen atoms in positions 6 and 8 of the coumarin moiety are substituted with chlorine atoms. It has the role of bacterial metabolite . Its functional parent is cacibiocin A . It is also related to or classified as delta-lactone  . It is also related to or classified as diol  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrrolecarboxylic acid , secondary amide , aminocoumarin .


The molecule <smiles>S(OCCCC(O)=O)(O)(=O)=O</smiles> <smiles>S(OCCCC(O)=O)(O)(=O)=O</smiles> is 4-(sulfooxy)butanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N=O</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.


The molecule <smiles>COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC</smiles> <smiles>COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin.


The molecule <smiles>C=1(C=C(C2=C(C1)C3C=CCC3C(C4=CN=CC=C4)N2)F)F</smiles> <smiles>C=1(C=C(C2=C(C1)C3C=CCC3C(C4=CN=CC=C4)N2)F)F</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8.   It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , organic heterotricyclic compound , secondary amino compound .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an alpha-D-GalNAc-(1->3)-D-Gal having beta-configuration at the reducing end anomeric centre. It has the role of epitope . It is also related to or classified as alpha-D-GalNAc-(1->3)-D-Gal  .


The molecule <smiles>CCCN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N</smiles> is a member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has a role as a sodium channel blocker. It is a member of pyrazines, a member of guanidines, an organochlorine compound, a tertiary amino compound and a primary amino compound. It derives from an amiloride.


The molecule <smiles>CCNCCCNCCCNCCCNCC</smiles> <smiles>CCNCCCNCCCNCCCNCC</smiles> is n(1),N(11)-bis(ethyl)norspermine (DENSPM), a N-terminally alkylated tetraamine and polyamine mimetics, disrupts polyamine pool homeostasis by modulating the activities of the biosynthetic enzymes, ornithine decarboxylase (ODC), and S-adenosylmethionine decarboxylase (AdoMetDC). It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C(C(C(C=C1C(=O)O)O)O)O</smiles> is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>O=C1C(=C(O)[C@H](O)[C@]([C@@H]1OC2=C(C(O)=CC(=C2)C)C)(OC)C)C</smiles> <smiles>O=C1C(=C(O)[C@H](O)[C@]([C@@H]1OC2=C(C(O)=CC(=C2)C)C)(OC)C)C</smiles> is Aculeatusquinone C. It is also related to or classified as xylene  . It is also related to or classified as phenols  .


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)C(=O)C3=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)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-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>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O</smiles> is A penicillin compound having a 6alpha-methoxy and 6beta-[2-carboxy(thiophen-3-yl)acetamido side-groups. It is a conjugate acid of temocillin(2-) . It is also related to or classified as penicillin  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O</smiles> is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a conjugate acid of (2xi)-D-gluco-heptonate . It is also related to or classified as monocarboxylic acid , carbohydrate acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)C</smiles> is N'-(2-aminophenyl)-N-[(3S,9S,10S)-9-[(dimethylamino)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]heptanediamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC</smiles> is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.


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


The molecule <smiles>CC1=C(SC=N1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.


The molecule <smiles>OP(O)(=O)OCCCc1c[nH]c2ccccc12</smiles> <smiles>OP(O)(=O)OCCCc1c[nH]c2ccccc12</smiles> is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is also related to or classified as indoles , monoalkyl phosphate .


The molecule <smiles>C(C(=O)NP([O-])(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C(C(=O)NP([O-])(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups as well as protonation of the amino group of N(5)-phospho-L-glutamine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , organic phosphoramidate anion .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,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]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1S[C@]2(NC(=O)[C@](SS[C@@]3(C(N([C@]1(C(=O)N3)CC4=CC=CC=C4)C)=O)CO)(CC5=CC=CC=C5)NC2=O)CO</smiles> <smiles>S1S[C@]2(NC(=O)[C@](SS[C@@]3(C(N([C@]1(C(=O)N3)CC4=CC=CC=C4)C)=O)CO)(CC5=CC=CC=C5)NC2=O)CO</smiles> is Vertihemiptellide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(O)(O)=O</smiles> <smiles>P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(O)(O)=O</smiles> is (2R)-2-Hydroxy-3-(octadecyloxy)propyl dihydrogen phosphate. It is also related to or classified as glycerophospholipid , ether lipid .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.


The molecule <smiles>O=C1N2C=CC(C)(C)C3(C[C@H]2C(=O)N4C1=CCC4)NC=5C=CC=CC5C3=O</smiles> <smiles>O=C1N2C=CC(C)(C)C3(C[C@H]2C(=O)N4C1=CCC4)NC=5C=CC=CC5C3=O</smiles> is Austamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C=1C=2NC=C(C2C(=CC1)OP(=O)([O-])[O-])CC[NH+](C)C</smiles> <smiles>C=1C=2NC=C(C2C(=CC1)OP(=O)([O-])[O-])CC[NH+](C)C</smiles> is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3. It has the role of hallucinogen . It has the role of serotonergic agonist . It has the role of prodrug . It has the role of fungal metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N(C)C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> <smiles>CC(=O)N(C)C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> <smiles>CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> is A member of the class of naphthalenes that is naphthalene substituted by ({[4-(hydroxycarbamoyl)phenyl]carbamoyl}oxy)methyl and (diethylamino)methyl groups at positions 2 and 6, respectively. It is a histone deacetylase inhibitor indicated for individuals diagnosed with Duchenne muscular dystrophy. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as benzenes , carbamate ester , hydroxamic acid , naphthalenes , tertiary amino compound .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CCC2)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Helianthus annuus.  It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C</smiles> is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).


The molecule <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH2+]C)[O-]</smiles> <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH2+]C)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of baeocystin; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O</smiles> is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is also related to or classified as trioxilin anion .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41904. 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)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> is A third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug . It has the role of EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor . It has the role of drug allergen . It is a conjugate acid of ceftazidime(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as oxime O-ether  .


The molecule <smiles>COS([O-])(=O)=O</smiles> <smiles>COS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


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


The molecule <smiles>S(=O)(=O)(N1CC2CCC(CC2)C1)C3=CC=C(N)C=C3</smiles> <smiles>S(=O)(=O)(N1CC2CCC(CC2)C1)C3=CC=C(N)C=C3</smiles> is Azabon.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Pyrus communis.  It differs from gibberellin A1 in the absence of an OH group at C-2  and the presence of a beta-OH at C-9 (all gibbane numbering). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)CC(C)O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.


The molecule <smiles>CCCS</smiles> is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is S-arachidonoyl-4'-phosphopantetheine(2-). Its functional parent is arachidonate . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH3+])[O-]</smiles> <smiles>[O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH3+])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]O[Mn](=O)(O[H])O[H]</smiles> <smiles>[H]O[Mn](=O)(O[H])O[H]</smiles> is hypomanganic acid. It is a conjugate acid of dihydroxidodioxidomanganate(1-) . It is also related to or classified as manganese oxoacid .


The molecule <smiles>S(OC)C(=O)C1=NC(C(=O)OC)=CC=C1</smiles> <smiles>S(OC)C(=O)C1=NC(C(=O)OC)=CC=C1</smiles> is 6-[(methoxythio)carbonyl]pyridine-2-carboxylic acid methyl ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC(C1CCC2(C13CCC(C)=CCCC(C)=CC32)C)C</smiles> <smiles>CC(C1CCC2(C13CCC(C)=CCCC(C)=CC32)C)C</smiles> is A diterpene that is produced as an intermediate product by a diterpene synthase from Aspergillus luchuensis. It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , organic tricyclic compound .


The molecule <smiles>[C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC=2C=CC(=CC2OC)/C=C/C(=O)[O-]</smiles> <smiles>[C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC=2C=CC(=CC2OC)/C=C/C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)=CCC/C(/C)=C/CCC([C@]1(CCC2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> <smiles>CC(C)=CCC/C(/C)=C/CCC([C@]1(CCC2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> is A sesterterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , organic tricyclic compound .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CCC2)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering).  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC(COCCOC(C)COCC(C)N)N</smiles> is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether.


The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(C)O)O)C</smiles> is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.


The molecule <smiles>COC(=O)CC(=O)C(O)=O</smiles> <smiles>COC(=O)CC(=O)C(O)=O</smiles> is A dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. Its functional parent is oxaloacetic acid . It is a conjugate acid of oxaloacetate 4-methyl ester . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>C=1C=2NC=C(C2C(=CC1)O)CC[NH3+]</smiles> <smiles>C=1C=2NC=C(C2C(=CC1)O)CC[NH3+]</smiles> is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is a conjugate acid of 4-hydroxytryptamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@]1(CC[C@]1([H])C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>[H][C@]1(CC[C@]1([H])C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,2-diphenylcyclobutane that has cis-configuration. It is also related to or classified as 1,2-diphenylcyclobutane  .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Vanillyloleamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-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>C(C(=O)C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> is A C19-gibberellin, initially identified in Triticum aestivum; it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings).  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1(C(=O)NC(=O)NC1=O)O</smiles> is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate.


The molecule <smiles>CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> <smiles>CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has the role of fluorochrome . It is also related to or classified as monocarboxylic acid , xanthene dye .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N</smiles> is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> is ATTO 565 meta-isomer. It has the role of fluorochrome . It is also related to or classified as ATTO 565 .


The molecule <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C=C(C(CC(CC)C)C)OC3)C2</smiles> <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C=C(C(CC(CC)C)C)OC3)C2</smiles> is Obionin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>c1ccc2ncncc2c1</smiles> <smiles>c1ccc2ncncc2c1</smiles> is A mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is also related to or classified as mancude organic heterobicyclic parent , quinazolines , azaarene , ortho-fused heteroarene .


The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is pinocembrin . It is also related to or classified as 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>CC1=NC=C(C(=C1O)C=O)CO.Cl</smiles> is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).


The molecule <smiles>OC(=O)CCCCCCCCC=C</smiles> <smiles>OC(=O)CCCCCCCCC=C</smiles> is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has the role of plant metabolite . It has the role of antifungal drug . It is a conjugate acid of 10-undecenoate . It is also related to or classified as undecenoic acid .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)N</smiles> is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> is LSM-41930. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the sodium salt of ceftizoxime. It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-Linoleoyl-4-Aminobutyric Acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is eriodictyol . It is also related to or classified as 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>C[C@H]([C@@H]1CC[C@](OO1)(C)CC/C=C(\\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O</smiles> is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4</smiles> is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.


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)CC4=CC(=C(C=C4)Cl)Cl</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)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1NC(=C(C(=C1C#N)C)CC=C)C</smiles> <smiles>O=C1NC(=C(C(=C1C#N)C)CC=C)C</smiles> is 5-allyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>O1C(O)C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C1=O</smiles> <smiles>O1C(O)C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C1=O</smiles> is 3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-benzo[de]isochromen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O1C2=C(C(C[C@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (S) configuration. Its functional parent is (S)-naringenin . It is also related to or classified as 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>O[Te](O)(O)([O-])([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-).


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


The molecule <smiles>C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O</smiles> is A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has the role of antibacterial drug . It is also related to or classified as primary carboxamide  . It is also related to or classified as cephalosporin  . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>[O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1</smiles> <smiles>[O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; 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 organophosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12303. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(CCCNC(N)=N)B1OCCO1</smiles> <smiles>O(CCCNC(N)=N)B1OCCO1</smiles> is A member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is also related to or classified as guanidines , 1,3,2-dioxaborolane .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO)C5OC(C(O)C(O)C5O)C</smiles> is 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC</smiles> is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.


The molecule <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(O)=O</smiles> is A trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. Its functional parent is all-cis-icosa-5,8,14-trienoic acid . It is a conjugate acid of trioxilin B3(1-) . It is also related to or classified as trioxilin .


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


The molecule <smiles>C(C[C@@H]([C@@H](C(=O)[O-])[NH3+])O)C[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.


The molecule <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. Its functional parent is (15Z)-12-oxophyto-10,15-dienoic acid . It is a conjugate acid of (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , oxo-fatty acyl-CoA .


The molecule <smiles>CCCCCCCCC1CCCC1CCCCCCC</smiles> <smiles>CCCCCCCCC1CCCC1CCCCCCC</smiles> is 1-heptyl-2-octylcyclopentane. It is also related to or classified as cycloalkane  . It is also related to or classified as cyclopentanes .


The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8S,9S,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(\C(=C/2\N=C(C(C2CCC(O)=O)C)CC3NC(=O)C(=C3C)C=C)\C=4NC(=C(C41)C)CC=5NC(=C(C5CC)C)C=O)C(OC)=O</smiles> <smiles>O=C1C(\C(=C/2\N=C(C(C2CCC(O)=O)C)CC3NC(=O)C(=C3C)C=C)\C=4NC(=C(C41)C)CC=5NC(=C(C5CC)C)C=O)C(OC)=O</smiles> is Capsicum annuum Fluorescent chlorophyll catabolite. It is also related to or classified as tetrapyrrole  .


The molecule <smiles>C=1C(=CC=CC1)C[C@H]2C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(NCC(N[C@H](C(=O)N[C@]4([H])[C@@H](SC[C@@H](C(N[C@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](C(N[C@@H]5C(N[C@H](C(N[C@H](C(NCC(N6[C@H](C(N[C@H](C(N[C@@H](C(N2)=O)[C@@H](SC5)C)=O)CC=7C=CC=CC7)=O)CCC6)=O)=O)CC=8C=CC=CC8)=O)CNCCCC[C@H](NC4=O)C(=O)O)=O)=O)CSC3)=O)=O)CCCNC(N)=N)=O)N)C)CC(N)=O)=O)=O)[C@@H](O)C(=O)O)=O)C(C)C)=O</smiles> <smiles>C=1C(=CC=CC1)C[C@H]2C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(NCC(N[C@H](C(=O)N[C@]4([H])[C@@H](SC[C@@H](C(N[C@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](C(N[C@@H]5C(N[C@H](C(N[C@H](C(NCC(N6[C@H](C(N[C@H](C(N[C@@H](C(N2)=O)[C@@H](SC5)C)=O)CC=7C=CC=CC7)=O)CCC6)=O)=O)CC=8C=CC=CC8)=O)CNCCCC[C@H](NC4=O)C(=O)O)=O)=O)CSC3)=O)=O)CCCNC(N)=N)=O)N)C)CC(N)=O)=O)=O)[C@@H](O)C(=O)O)=O)C(C)C)=O</smiles> is A type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus.   It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , L-cysteine thioether , type B lantibiotic .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC=O</smiles> is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal.


The molecule <smiles>O=C(OC)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> <smiles>O=C(OC)CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is methyl 1-(1-b-Glucopyranosyl)-1H-indole-3-acetate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is guanosine substituted with a methyl group at position N-1. It has the role of metabolite . It is also related to or classified as methylguanosine .


The molecule <smiles>CCC(CCCC(C)C)C(C)C</smiles> <smiles>CCC(CCCC(C)C)C(C)C</smiles> is an alkane that is octane substituted by an ethyl group at position 3 and by methyl groups at positions 2 and 7. It is a urinary sex pheromone found in male mice. It has the role of pheromone . It has the role of mouse metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A hexitol that is 1-deoxy derivative of L-mannitol. It is also related to or classified as hexitol  .


The molecule <smiles>[H]O[Mn](=O)(=O)O[H]</smiles> <smiles>[H]O[Mn](=O)(=O)O[H]</smiles> is manganic acid. It is a conjugate acid of hydrogen manganate . It is also related to or classified as manganese oxoacid .


The molecule <smiles>CC(C)C12CCC(C)(OO1)C=C2</smiles> <smiles>CC(C)C12CCC(C)(OO1)C=C2</smiles> is A p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has the role of antinematodal drug . It has the role of antileishmanial agent . It has the role of plant metabolite . It is also related to or classified as p-menthane monoterpenoid , organic peroxide , organic heterobicyclic compound .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> is A C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings).  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@@](=O)CC(=O)N</smiles> is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil.


The molecule <smiles>COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O</smiles> is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.


The molecule <smiles>C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=C(O)C=C3)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=C(O)C=C3)CCC2</smiles> is Cyclo(D-Tyr-D-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC1=C2C(N=CC=C2)=C3OC(=NC3=C1)C(OC)=O</smiles> <smiles>ClC1=C2C(N=CC=C2)=C3OC(=NC3=C1)C(OC)=O</smiles> is quazolast.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)C</smiles> <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has the role of surfactant . It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>OP([O-])(=O)OP(O)([O-])=O</smiles> <smiles>OP([O-])(=O)OP(O)([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a conjugate acid of diphosphate(3-) . It is also related to or classified as diphosphate ion , divalent inorganic anion .


The molecule <smiles>[C@]12([C@@](C(=CO[C@H]1O)C=O)(CC[C@@H]2C)[H])[H]</smiles> <smiles>[C@]12([C@@](C(=CO[C@H]1O)C=O)(CC[C@@H]2C)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has the role of plant metabolite . Its functional parent is 7-deoxyloganetic acid . It is also related to or classified as aldehyde  . It is also related to or classified as lactol  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]</smiles> is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.


The molecule <smiles>O=P(=O)OP(=O)=O</smiles> is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-).


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)S)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)S)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide . It is a conjugate acid of pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-) . It is also related to or classified as nucleoside 5'-monophosphate  . It is also related to or classified as monothiocarboxylic acid , pyridine nucleotide .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> is Sorbicatechol B.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> is LSM-12309. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)CC(N)C/C=C\CCC</smiles> <smiles>OC(=O)CC(N)C/C=C\CCC</smiles> is (5Z)-3-aminonon-5-enoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the D-stereoisomer of mannonic acid. It is a conjugate acid of D-mannonate . It is also related to or classified as mannonic acid .


The molecule <smiles>[C@]12([C@@](C(=CO[C@H]1O)CO)(CC[C@@H]2C)[H])[H]</smiles> <smiles>[C@]12([C@@](C(=CO[C@H]1O)CO)(CC[C@@H]2C)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has the role of plant metabolite . Its functional parent is 7-deoxyloganetic acid . It is also related to or classified as primary alcohol  . It is also related to or classified as lactol  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>C1NC2=CC=[N+](CC3=CC(C[N+]4=CC=C(NCC5=CC=C1C=C5)C1=C4C=CC=C1)=CC=C3)C1=C2C=CC=C1</smiles> <smiles>C1NC2=CC=[N+](CC3=CC(C[N+]4=CC=C(NCC5=CC=C1C=C5)C1=C4C=CC=C1)=CC=C3)C1=C2C=CC=C1</smiles> is A quinolinium ion that is the dication which results from the joining of two molecules of 4-aminoquinolinium via a 1,3-dimethylbenzene linker at positions 1 and 4, thus forming a cyclic structure. It is a potent blocker of Ca(2+)-activated K(+) channels in rats. It has the role of anti-arrhythmia drug . It has the role of potassium channel blocker . It is also related to or classified as benzenes , aromatic amine , secondary amino compound , quinolinium ion , azamacrocycle .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C[NH3+])O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>[NH3+]CCCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCCC[NH2+]CCC[NH3+]</smiles> is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of spermidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C([C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1[C@H](CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCCC</smiles> <smiles>C([C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1[C@H](CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCCC</smiles> is A synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1</smiles> <smiles>O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1</smiles> is an  aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has the role of plasticiser . It has the role of flame retardant . Its functional parent is phenol . It is also related to or classified as aryl phosphate .


The molecule <smiles>CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. Its functional parent is (Z)-hex-3-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.


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)C(=O)C3=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)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-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>CC(=O)NCCCC[NH3+]</smiles> <smiles>CC(=O)NCCCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of N-acetylputrescine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCC)O</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.


The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1CCNC(=O)[C@H](C1)N</smiles> is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam.


The molecule <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24.


The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(OC)C(=C2C)OC)C3=CC=C(O)C=C3</smiles> <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(OC)C(=C2C)OC)C3=CC=C(O)C=C3</smiles> is 8-C-methyl-6-hydroxykaempferol 3,6,7-trimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)CCC[NH3+]</smiles> <smiles>[H]C(=O)CCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of 4-aminobutanal . It is also related to or classified as omega-ammonioaldehyde , organic cation , ammonium ion derivative .


The molecule <smiles>S1C(C(C)(C)C)=CC=2N=CNC(=O)C12</smiles> <smiles>S1C(C(C)(C)C)=CC=2N=CNC(=O)C12</smiles> is 6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])CO)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).


The molecule <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCCCC)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCCCC)C3=O)=O</smiles> is Ambewelamide B.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


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-[(2R,3S)-5-[(2S)-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>OC(=O)CCC(=O)C(C(O)=O)Cl</smiles> <smiles>OC(=O)CCC(=O)C(C(O)=O)Cl</smiles> is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has the role of bacterial metabolite . Its functional parent is adipic acid . It is a conjugate acid of 2-chloro-3-oxoadipate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as oxo dicarboxylic acid .


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)OC)[C@H](C)CO)C)CN(C)CC4CC4</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)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=CC=C(N)C([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=CC=C(N)C([O-])=O)C([O-])=O</smiles> is A polyunsaturated dicarboxylic acid dianion arising from the deprotonation of the two carboxy groups of 2-aminomuconic acid. Its functional parent is muconate . It is also related to or classified as polyunsaturated dicarboxylic acid dianion  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid.


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


The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)O)C)C</smiles> is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.


The molecule <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is S14-95. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .