The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has the role of epitope . Its functional parent is beta-D-glucosaminyl-(1->4)-beta-D-glucosamine . It is also related to or classified as N,N'-diacetylchitobiose  .


The molecule <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4</smiles> <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4</smiles> is (2R)-2-[(1R,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]-2-methylcyclopropyl]-N-(2-naphthalenyl)propanamide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]</smiles> is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is a L-arginine derivative, a N-nitro compound, a member of guanidines and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)(O)OC(CO)CO)O)O)O</smiles> is a tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is an oligosaccharide phosphate and a tetrasaccharide derivative.


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a swertianolin.


The molecule <smiles>C/C=C/C(=O)O[C@@H]1C[C@H](OC(=O)C2C(O2)/C=C/[C@@H]1O)C</smiles> is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol.


The molecule <smiles>NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1</smiles> <smiles>NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1</smiles> is 3-phenyl-2,1-benzoxazole-5-sulfonamide. It is also related to or classified as sulfonamide  . It is also related to or classified as 2,1-benzoxazoles .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C(O)=O</smiles> is A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone F(1-) . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2</smiles> is N-cyclopentyl-3-[(4-methylphenyl)sulfonylamino]propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@H](C(=O)O)[NH3+])[Se]</smiles> is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium.


The molecule <smiles>CC</smiles> is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.


The molecule <smiles>O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O</smiles> <smiles>O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O</smiles> is 5-Hydroperoxyeicosatetraenoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>OC(CN1C=NC=C1)C(O)=O</smiles> <smiles>OC(CN1C=NC=C1)C(O)=O</smiles> is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite . Its functional parent is rac-lactic acid . It is also related to or classified as imidazolyl carboxylic acid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has the role of Escherichia coli metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-talotyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-talofuranose  .


The molecule <smiles>CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C</smiles> is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).


The molecule <smiles>O=CCCCC=O</smiles> <smiles>O=CCCCC=O</smiles> is A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has the role of disinfectant . It has the role of cross-linking reagent . It has the role of fixative . It is also related to or classified as dialdehyde .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone E(1-) . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.


The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO</smiles> is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate.


The molecule <smiles>CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O</smiles> is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.


The molecule <smiles>C=1NC(=NC1)CC(O)=O</smiles> <smiles>C=1NC(=NC1)CC(O)=O</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has the role of metabolite . Its functional parent is acetic acid . It is also related to or classified as imidazoles , monocarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>N[C@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@H](CCCNC(N)=N)C(O)=O</smiles> is A D-alpha-amino acid that is the D-isomer of arginine. It has the role of EC 4.1.1.19 (arginine decarboxylase) inhibitor . It has the role of mouse metabolite . It is a conjugate acid of D-argininate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as arginine  .


The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C=O</smiles> is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O</smiles> is (20S)-20-hydroxypregn-4-en-3-one. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 20-hydroxypregn-4-en-3-one  .


The molecule <smiles>C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl</smiles> <smiles>C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl</smiles> is N-[(4-chlorophenyl)methoxy]-N'-(4-thieno[2,3-d]pyrimidinyl)methanimidamide. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone D(1-) . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCC1CCCCC1CC</smiles> is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.


The molecule <smiles>CNCC([O-])=O</smiles> <smiles>CNCC([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O</smiles> is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.


The molecule <smiles>CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC</smiles> <smiles>CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC</smiles> is 2-[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-3,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as CDP-3,6-dideoxy-D-glucose  .


The molecule <smiles>CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4</smiles> <smiles>CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4</smiles> is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[N+](=C(N)N)CC(=O)[O-]</smiles> is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.


The molecule <smiles>C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N</smiles> <smiles>C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N</smiles> is A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A  trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has the role of calmodulin antagonist . It has the role of S100 calcium-binding protein B inhibitor . It has the role of xenobiotic . It has the role of antifungal agent . It has the role of trypanocidal drug . It has the role of NMDA receptor antagonist . It has the role of chemokine receptor 5 antagonist . It has the role of anti-inflammatory agent . It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor . It is also related to or classified as carboxamidine  . It is also related to or classified as aromatic ether , diether .


The molecule <smiles>CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> <smiles>CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position. It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of endothelin receptor antagonist . It has the role of angiotensin receptor antagonist . It is a conjugate acid of losartan(1-) . It is also related to or classified as imidazoles , biphenylyltetrazole .


The molecule <smiles>C1=CN(CC(=O)O)C=N1</smiles> <smiles>C1=CN(CC(=O)O)C=N1</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite . Its functional parent is acetic acid . It is also related to or classified as imidazolyl carboxylic acid .


The molecule <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-]</smiles> <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-]</smiles> is 2-[[(4-fluoro-2-nitroanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester. It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>CC(C)CCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3</smiles> <smiles>COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3</smiles> is N-(2-methoxyethyl)-3-phenyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is A CDP-4-dehydro-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as CDP-4-dehydro-3,6-dideoxy-D-glucose  .


The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl</smiles> <smiles>CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl</smiles> is 4-[2-[[1-(4-chlorophenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC(C)CC(C(=O)O)N</smiles> is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is aldehydo-D-galacturonic acid. It is a conjugate acid of aldehydo-D-galacturonate . It is also related to or classified as D-galacturonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC</smiles> is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.


The molecule <smiles>NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1</smiles> <smiles>NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1</smiles> is A carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of pentamidine . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of CDP-alpha-D-abequose(2-) . It is also related to or classified as CDP-abequose  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as glucarate(2-)  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.


The molecule <smiles>Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1</smiles> is A pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has the role of Escherichia coli metabolite . Its functional parent is 7-carboxy-7-deazaguanine . It is also related to or classified as nitrile  . It is also related to or classified as pyrrolopyrimidine .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of 1-deoxy-11-oxopentalenate . It is also related to or classified as sesquiterpenoid , 5-oxo monocarboxylic acid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+).


The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)Cl</smiles> is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.


The molecule <smiles>[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A gluconolactone derived form  D-gluconic acid. Its functional parent is D-gluconic acid . It is also related to or classified as gluconolactone .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of 1-deoxy-11beta-hydroxypentalenate . It is also related to or classified as sesquiterpenoid , 5-hydroxy monocarboxylic acid , carbotricyclic compound .


The molecule <smiles>[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate.


The molecule <smiles>C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-]</smiles> is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.


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(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(O)O[C@H](CO)[C@@H]1O</smiles> is A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>[H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O</smiles> <smiles>[H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).


The molecule <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O</smiles> <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-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-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@]3(CCl)O)OC(=O)C)OC(=O)C)C(C)C)[C@@H](O2)[C@](CCC1=O)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as a coral metabolite. It is a macrocycle, a eunicellin diterpenoid, an acetate ester, a cyclic ketone, an oxacycle and an organochlorine compound.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of glucitol (also known as D-sorbitol). It has the role of metabolite . It has the role of laxative . It has the role of sweetening agent . It has the role of cathartic . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of food humectant . It is also related to or classified as glucitol  .


The molecule <smiles>C1CCC(C1)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor.


The molecule <smiles>[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-glucose 1,6-bisphosphate. Its functional parent is D-glucose . It is a conjugate acid of D-glucose 1,6-bisphosphate(4-) . It is also related to or classified as D-glucose bisphosphate .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[I-].CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> <smiles>[I-].CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> is 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as pyridinium salt , organic iodide salt .


The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-11947. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]</smiles> is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It derives from a chlorpromazine.


The molecule <smiles>OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an  aldono-1,5-lactone obtained from D-gluconic acid. It has the role of animal metabolite . It has the role of mouse metabolite . Its functional parent is D-gluconic acid .  It is also related to or classified as aldono-1,5-lactone  . It is also related to or classified as gluconolactone .


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](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose.


The molecule <smiles>[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the potassium salt of diclofenac. It is also related to or classified as potassium salt .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CN=C4OC)C(=N2)C)C</smiles> <smiles>CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CN=C4OC)C(=N2)C)C</smiles> is 4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4-pyrazolylidene]methylamino]-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC=C(C=C1)P(=CC(=O)NC(=O)N)(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide.


The molecule <smiles>[NH3+][C@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(1-) that is the conjugate base of D-aspartic acid. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of D-aspartate(2-) . It is also related to or classified as aspartate(1-)  .


The molecule <smiles>[H][N+]([H])(C)CC(O)=O</smiles> <smiles>[H][N+]([H])(C)CC(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has the role of human metabolite . It is a conjugate acid of sarcosine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C</smiles> is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)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)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is penicillin N. It is a conjugate acid of penicillin N(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>[H+].CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N</smiles> is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of a rilpivirine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CO)O)O</smiles> is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.


The molecule <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> is A triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has the role of metabolite . It is also related to or classified as triterpene  .


The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21</smiles> is A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has the role of human metabolite . Its functional parent is estrone . It is also related to or classified as catechols  . It is also related to or classified as 2-hydroxy steroid .


The molecule <smiles>c1ccc(cc1)C#CC#Cc1ccccc1</smiles> <smiles>c1ccc(cc1)C#CC#Cc1ccccc1</smiles> is 1,4-diphenylbutadiyne. It has the role of fluorochrome . It is also related to or classified as benzenes , arylacetylene .


The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (9S,10R)-dihydroxyoctadecanoic acid.


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphono(difluoro)methyl group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide . It is also related to or classified as mannose phosphate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O</smiles> is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate.


The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucose monophosphate in which the phosphate group is located at position 1. It has the role of fundamental metabolite . Its functional parent is D-glucose . Its functional parent is D-glucopyranose . It is a conjugate acid of D-glucopyranose 1-phosphate(2-) . It is also related to or classified as D-glucose monophosphate .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-3,6-dideoxy-D-glucose(2-)  .


The molecule <smiles>CC1=CC=C(C=C1)NCCCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> <smiles>CC1=CC=C(C=C1)NCCCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> is 4-(4-methylanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]butanehydrazide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-).


The molecule <smiles>CCCCCCOc1nsnc1C1=CCCN(C)C1</smiles> <smiles>CCCCCCOc1nsnc1C1=CCCN(C)C1</smiles> is xanomeline. It has the role of serotonergic agonist . It has the role of muscarinic agonist . It is also related to or classified as tetrahydropyridine , thiadiazoles .


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-abequose(2-)  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is LSM-11949. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC=C(C=C1)C[C@@]2(O/C(=C\\C3=CC=CC=C3)/C(=O)O2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a phenguignardic acid.


The molecule <smiles>N[C@H](CS)C(O)=O</smiles> <smiles>N[C@H](CS)C(O)=O</smiles> is an optically active form of cysteine having D-configuration. It is a conjugate acid of D-cysteinate(1-) . It is also related to or classified as cysteine  . It is also related to or classified as D-alpha-amino acid  .


The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/C(=O)C4=O)C</smiles> is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is A CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-4-dehydro-3,6-dideoxy-D-glucose(2-)  .


The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)O</smiles> is a member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a platelet aggregation inhibitor, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a prostaglandin antagonist, a teratogenic agent, an anticoagulant, a plant activator, an EC 1.1.1.188 (prostaglandin-F synthase) inhibitor and a drug allergen. It is a member of benzoic acids, a member of salicylates and a member of phenyl acetates. It derives from a salicylic acid. It is a conjugate acid of an acetylsalicylate.


The molecule <smiles>C[C@H](OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])([O-])=O)C([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])OC(F)(F)F</smiles> is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound.


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion .


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


The molecule <smiles>CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)O)C</smiles> is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the open-chain form of D-glucose 6-phosphate. It is a conjugate acid of aldehydo-D-glucose 6-phosphate(2-) . It is also related to or classified as D-glucose 6-phosphate .


The molecule <smiles>C([C@@H](C(=O)O)N)SP(=O)(O)O</smiles> is a phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent. It is a phosphoamino acid, an organic thiophosphate and a S-substituted L-cysteine.


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphonomethyl group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide . It is also related to or classified as mannose phosphate .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O</smiles> is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 3-carboxy-3-hydroxypentanedioate and a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate.


The molecule <smiles>CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isovaleric acid.


The molecule <smiles>OCCS(O)(=O)=O</smiles> <smiles>OCCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the sulfo group is directly linked to a  2-hydroxyethyl group. It has the role of human metabolite . It is a conjugate acid of isethionate . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O</smiles> <smiles>CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O</smiles> is A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. It has the role of PPARalpha agonist . It is also related to or classified as monocarboxylic acid , aryl sulfide , ureas .


The molecule <smiles>CCCCCCCCC=C</smiles> is an alkene that is octadecane containing one double bond at position 1. It has a role as a metabolite.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> is A monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. Its functional parent is D-glucose . It is a conjugate acid of D-glucose 6-sulfate(1-) . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3</smiles> is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole.


The molecule <smiles>[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1</smiles> <smiles>[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1</smiles> is 1,4-diphenylbutadiene. It has the role of fluorochrome . It is also related to or classified as alkadiene  .


The molecule <smiles>CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)Cl)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)Cl)CC3=CC4=C(C=C3)OCO4</smiles> is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-thiazolyl]-4-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=CC(=C(C(=C1)C)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3)C</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from an 11-cis-retinol.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O</smiles> is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).


The molecule <smiles>Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1</smiles> <smiles>Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has the role of capsaicin receptor antagonist . It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as thioureas , monochlorobenzenes .


The molecule <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (-)-brevianamide X. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=C(C=C1)C)N2C=NC3=C2C=CC(=C3)C(=O)NCC4=CC=CC=C4Cl</smiles> is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, an aromatic amide, a monocarboxylic acid amide and a member of monochlorobenzenes.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN</smiles> is a member of maleimides and a member of indoles. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphing-4-enine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C</smiles> is a member of chromanes and a thiazolidinone. It has a role as a hypoglycemic agent, an antioxidant, a vasodilator agent, an anticonvulsant, an anticoagulant, a platelet aggregation inhibitor and an antineoplastic agent.


The molecule <smiles>CC(=O)C[C@H]1CCCN1C</smiles> is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and an arachidonic acid.


The molecule <smiles>NC(Cc1c(O)[nH]c2ccccc12)C(O)=O</smiles> <smiles>NC(Cc1c(O)[nH]c2ccccc12)C(O)=O</smiles> is A hydroxytryptophan that is tryptophan substituted by a hydroxy group at position 2 on the indole ring. It has the role of human urinary metabolite . It is also related to or classified as hydroxytryptophan .


The molecule <smiles>CCCCC(N)=O</smiles> <smiles>CCCCC(N)=O</smiles> is A monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. Its functional parent is valeric acid . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.


The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O</smiles> is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent, a non-narcotic analgesic, an antipyretic, an analgesic, a prodrug, a tocolytic agent and an apoptosis inducer. It is a sulfoxide, a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid.


The molecule <smiles>OC[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position. Its functional parent is erythritol . It is a conjugate acid of D-erythritol 4-phosphate(2-) . It is also related to or classified as alditol 4-phosphate , tetritol phosphate .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NNC(=O)C2=CC=CC=C2Cl)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NNC(=O)C2=CC=CC=C2Cl)[N+](=O)[O-]</smiles> is N-[[[(2-chlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) . It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine  .


The molecule <smiles>[C@H]1([C@H](OC(OCC(CO)O)[C@@H]([C@H]1O)O)CO)O</smiles> <smiles>[C@H]1([C@H](OC(OCC(CO)O)[C@@H]([C@H]1O)O)CO)O</smiles> is A glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond.  It is also related to or classified as D-glucoside  . It is also related to or classified as glucosylglycerol .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCC(O)CCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>CCC1C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an acetate ester and an organic cation.


The molecule <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl</smiles> <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl</smiles> is 2',7'-dichlorofluorescein. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as 2-benzofurans .


The molecule <smiles>[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the sodium salt of diclofenac. It is also related to or classified as organic sodium salt .


The molecule <smiles>OC(CCCCCC(O)=O)C(O)=O</smiles> <smiles>OC(CCCCCC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has the role of metabolite . Its functional parent is suberic acid . It is also related to or classified as 2-hydroxydicarboxylic acid .


The molecule <smiles>C1CC(N(C1=O)CCOC(=O)C[C@](CC(=O)NCCC(C(=O)O)N2C(=O)CCC2(C(=O)O)O)(C(=O)O)O)(C(=O)O)O</smiles> is a tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has a role as a siderophore. It is a tetracarboxylic acid and a N-acyl hemiaminal. It is a conjugate acid of an achromobactin.


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


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an erythrose phosphate that is D-erythrose carrying a phosphate group at position 4. It is an intermediate in the pentose phosphate pathway and Calvin cycle. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is D-erythrose . It is a conjugate acid of D-erythrose 4-phosphate(2-) . It is also related to or classified as erythrose phosphate .


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>OC(CCCCC(O)=O)CC(O)=O</smiles> <smiles>OC(CCCCC(O)=O)CC(O)=O</smiles> is A dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has the role of metabolite . Its functional parent is suberic acid . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is an enantiomer of a (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is a conjugate base of a 3',5'-cyclic IMP.


The molecule <smiles>C(CN)C=O</smiles> is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramate(3-) . It is also related to or classified as UDP-N-acetylmuramic acid  .


The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)N(C)C</smiles> is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.


The molecule <smiles>CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl</smiles> is a nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> is the open chain form of D-fructose 1-phosphate. It is also related to or classified as D-fructose 1-phosphate .


The molecule <smiles>CC(C)CNC(=S)NC(=O)C1=CC=C(C=C1)Cl</smiles> <smiles>CC(C)CNC(=S)NC(=O)C1=CC=C(C=C1)Cl</smiles> is 4-chloro-N-[(2-methylpropylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC2=C(C(=C1)O)N=CC=C2</smiles> is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of tritrans,heptacis-undecaprenyl phosphate(2-) . It is also related to or classified as undecaprenyl phosphate .


The molecule <smiles>CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. Its functional parent is coenzyme A . Its functional parent is valeric acid . It is a conjugate acid of pentanoyl-CoA(4-) . It is also related to or classified as short-chain fatty acyl-CoA .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.


The molecule <smiles>CC1(C2=C(C3=C(N2)C=C(C=C3)O)C(=O)C1=O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is l-Talose in its furanose ring form. It is also related to or classified as L-talose  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>C1[C@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-).


The molecule <smiles>c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1</smiles> <smiles>c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1</smiles> is 1,6-diphenylhexatriene. It has the role of fluorochrome . It is also related to or classified as alkatriene  .


The molecule <smiles>Cl.COC1=CC2=C(CCCC2C(=O)N(CC2=CC=C(C=C2)N(C)C)C2=CC=C(C=C2)C(C)C)C=C1</smiles> <smiles>Cl.COC1=CC2=C(CCCC2C(=O)N(CC2=CC=C(C=C2)N(C)C)C2=CC=C(C=C2)C(C)C)C=C1</smiles> is potent, specific and orally active C5a receptor antagonist. It has the role of C5a receptor antagonist . It has the role of anti-inflammatory agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between linoleic acid and all-trans-retinol. Its functional parent is all-trans-retinol . Its functional parent is linoleic acid . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>C1=C(NC(=O)NC1=O)[O-]</smiles> is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a barbituric acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=S)NCC2=CC=CO2</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)C(=S)NCC2=CC=CO2</smiles> is N-[4-[(2-furanylmethylamino)-sulfanylidenemethyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[C@H]([C@@H](C(=O)O)O)(C(=O)O)N</smiles> is the (3S)-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid.


The molecule <smiles>COC1=C(C=CC(=C1)O)[C@@H]2COC3=C([C@H]2O)C=CC(=C3)O</smiles> is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between stearic acid and all-trans-retinol. Its functional parent is all-trans-retinol . Its functional parent is octadecanoic acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C(=CC=C3)OC)O</smiles> <smiles>CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C(=CC=C3)OC)O</smiles> is 2-methoxy-6-[[(1-propyl-5-benzimidazolyl)amino]methyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=CC2=C(C=C1)N=CN2</smiles> is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole.


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has the role of anticonvulsant . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is D-fructose . It is also related to or classified as D-fructose 1,6-bisphosphate .


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=N3)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=N3)C</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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between oleic acid and all-trans-retinol. Its functional parent is oleic acid . Its functional parent is all-trans-retinol . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid. It is a conjugate base of an azocarmine G free acid.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N</smiles> is a tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-).


The molecule <smiles>CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is propidium. It has the role of intercalator . It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as phenanthridines .


The molecule <smiles>[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the conjugate base of diclofenac. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCOC1=C(C=C(C=C1)C(=O)NC2=NC=C(C=C2)Cl)Cl</smiles> <smiles>CCOC1=C(C=C(C=C1)C(=O)NC2=NC=C(C=C2)Cl)Cl</smiles> is 3-chloro-N-(5-chloro-2-pyridinyl)-4-ethoxybenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. It derives from an oleic acid and a decan-1-ol.


The molecule <smiles>C(CC(=O)N)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the open chain form of D-fructose 6-phosphate. Its functional parent is D-fructose . It is a conjugate acid of D-fructose 6-phosphate(2-) . It is also related to or classified as D-fructose 6-phosphate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O</smiles> is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)  .


The molecule <smiles>C1=CC(=O)NC=C1C(=O)O</smiles> is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a metabolite and a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetylmuramate(3-)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tryptophan. It derives from a L-glutamine and a L-tryptophan.


The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC3=C4C=CC=CC4=NC3=O)C(=O)NCCC5=CC=CC=C5</smiles> <smiles>C1CCC2=C(C1)C(=C(S2)NC3=C4C=CC=CC4=NC3=O)C(=O)NCCC5=CC=CC=C5</smiles> is 2-[(2-oxo-3-indolyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OP(=O)(C3=CC=CC=C3)O)C(=O)OCCCCCC(=O)NCCC(=O)O</smiles> is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has a role as a hapten. It is an azabicycloalkane, a beta-alanine derivative and an organic phosphonate. It derives from an ecgonine.


The molecule <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O</smiles> <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O</smiles> is A deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has the role of mouse metabolite . It has the role of human blood serum metabolite . It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as deoxycortisol .


The molecule <smiles>O[C@@H]1CCN[C@H]1C(O)=O</smiles> <smiles>O[C@@H]1CCN[C@H]1C(O)=O</smiles> is the (3R)-trans--diastereomer of 3-hydroxy-D-proline. It has the role of metabolite . It is also related to or classified as 3-hydroxyproline  .


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC</smiles> is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane.


The molecule <smiles>C1=CC=C(C(=C1)C2C(=O)C3=CC=CC=C3C(=O)C2=O)F</smiles> <smiles>C1=CC=C(C(=C1)C2C(=O)C3=CC=CC=C3C(=O)C2=O)F</smiles> is LSM-27058. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O=C(NCCCCCCCC)C1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(NCCCCCCCC)C1=CC(OC)=C(O)C=C1</smiles> is Vanillyl octanamide. 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=C(C=C2)NC(=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=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Te](O)(=O)=O</smiles> <smiles>C[Te](O)(=O)=O</smiles> is A tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a conjugate acid of methanetelluronate(1-) . It is also related to or classified as tellurium oxoacid , one-carbon compound .


The molecule <smiles>CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N</smiles> is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It derives from a benzamide.


The molecule <smiles>c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> <smiles>c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> is A cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines. It is also related to or classified as superphthalocyanines .


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)[O-])O</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate.


The molecule <smiles>CC(C)(CO)C(=O)C([O-])=O</smiles> <smiles>CC(C)(CO)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a decanoic acid, a (S)-2-methylbutyric acid, a jalapinolic acid and a trans-cinnamic acid.


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


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin.


The molecule <smiles>[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is D-glucurono-6,2-lactone. Its functional parent is D-glucuronic acid . It is also related to or classified as glucuronolactone .


The molecule <smiles>CN(C)C=CC(=O)C=CC1=C(C=C(C=C1)Cl)Cl</smiles> <smiles>CN(C)C=CC(=O)C=CC1=C(C=C(C=C1)Cl)Cl</smiles> is 1-(2,4-dichlorophenyl)-5-(dimethylamino)-3-penta-1,4-dienone. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C</smiles> is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin.


The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl</smiles> is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous).


The molecule <smiles>Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1</smiles> <smiles>Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug  dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It has the role of EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor .    It is also related to or classified as carboxamidine  . It is also related to or classified as benzimidazoles , beta-alanine derivative , pyridines , aromatic amide .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It is a zwitterion and an a tetracycline zwittterion. It is a conjugate base of a tetracycline. It is a conjugate acid of a tetracycline(1-).


The molecule <smiles>CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O</smiles> <smiles>CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O</smiles> is 2-dodecylresorufin. It has the role of fluorochrome . It is also related to or classified as phenoxazine .


The molecule <smiles>C([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythrulose 1-phosphate. It is an enantiomer of a L-erythrulose 1-phosphate(2-).


The molecule <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O</smiles> <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O</smiles> is D-glucurono-6,3-lactone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is D-glucuronic acid . It is also related to or classified as glucuronolactone .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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+].CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> <smiles>[H+].CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of dabigatran etexilate . It is also related to or classified as organic cation .


The molecule <smiles>C/C/1=C\\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C</smiles> is a diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has a role as an antifungal agent. It derives from a hydride of a casbane.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid.