The molecule <smiles>CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1</smiles> <smiles>CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1</smiles> is A dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has the role of metabolite . Its functional parent is ethanol . Its functional parent is 2-phenylethanol .  It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>O=C1NC(=O)C(=O)N1CCc1ccccc1</smiles> <smiles>O=C1NC(=O)C(=O)N1CCc1ccccc1</smiles> is an  imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has the role of metabolite . Its functional parent is parabanic acid . It is also related to or classified as imidazolidinone .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCC1)c1cccnc1</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCC1)c1cccnc1</smiles> is A member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines , azetidines .


The molecule <smiles>C\C=C/OCC(C)CC=O</smiles> <smiles>C\C=C/OCC(C)CC=O</smiles> is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as ether  . It is also related to or classified as olefinic compound .


The molecule <smiles>COC\C=C\C(OC)OC(C)=O</smiles> <smiles>COC\C=C\C(OC)OC(C)=O</smiles> is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has the role of metabolite . It is also related to or classified as ether  . It is also related to or classified as acetate ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCOC(=O)CCC=O</smiles> <smiles>CCOC(=O)CCC=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of  succinic semialdehyde  with ethanol. It has the role of metabolite . Its functional parent is ethanol . Its functional parent is succinic semialdehyde . It is also related to or classified as aldehyde  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCOC(C)OCC</smiles> <smiles>CCCCCOC(C)OCC</smiles> is A dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has the role of metabolite . It is also related to or classified as diether .


The molecule <smiles>CCC=CCC(CC)C=C</smiles> <smiles>CCC=CCC(CC)C=C</smiles> is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has the role of metabolite . It is also related to or classified as alkadiene  .


The molecule <smiles>CCOCC(OC)c1ccco1</smiles> <smiles>CCOCC(OC)c1ccco1</smiles> is A member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has the role of metabolite . It is also related to or classified as furans .


The molecule <smiles>CCCC(C)C1CCCC1</smiles> <smiles>CCCC(C)C1CCCC1</smiles> is A member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has the role of metabolite . It is also related to or classified as cyclopentanes .


The molecule <smiles>CCCCOC(=O)CCCCCCCC=C</smiles> <smiles>CCCCOC(=O)CCCCCCCC=C</smiles> is A fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has the role of metabolite . Its functional parent is butan-1-ol . Its functional parent is dec-9-enoic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>CSCCCOC(C)=O</smiles> <smiles>CSCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has the role of metabolite . Its functional parent is 3-methylthiopropanol . It is also related to or classified as acetate ester  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>COC(OC)C(=O)C(=O)c1ccccc1</smiles> <smiles>COC(OC)C(=O)C(=O)c1ccccc1</smiles> is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has the role of metabolite . It is also related to or classified as ether  . It is also related to or classified as alpha-diketone , aromatic ketone .


The molecule <smiles>CCOC(=O)CCC(O)C(=O)OCC</smiles> <smiles>CCOC(=O)CCC(O)C(=O)OCC</smiles> is A diester obtained by the formal condensation of both the carboxy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively. It has the role of metabolite . Its functional parent is 2-hydroxyglutaric acid .  It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3</smiles> <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has the role of human metabolite . Its functional parent is zymosterol . It is also related to or classified as 4alpha-formyl steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1</smiles> <smiles>Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1</smiles> is A member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazoles , aminopyrimidine .


The molecule <smiles>CCCC[Se]C(=O)CCCC</smiles> <smiles>CCCC[Se]C(=O)CCCC</smiles> is an organoselenium compound  obtained by the formal condensation of butane-1-selenol with pentanoic acid. It has the role of metabolite . It is also related to or classified as organoselenium compound .


The molecule <smiles>CCC(C)COC(=O)COC(C)=O</smiles> <smiles>CCC(C)COC(=O)COC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the carboxy group of (acetyloxy)acetic acid with 2-methylbutanol. It has the role of metabolite . It is also related to or classified as acetate ester  .


The molecule <smiles>Cc1cccc2c1C=CCC2(C)C</smiles> <smiles>Cc1cccc2c1C=CCC2(C)C</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has the role of metabolite . It is also related to or classified as ortho-fused bicyclic hydrocarbon , dihydronaphthalenes .


The molecule <smiles>CCCCP(=O)(OCC)OCCc1ccccc1</smiles> <smiles>CCCCP(=O)(OCC)OCCc1ccccc1</smiles> is A phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has the role of metabolite . Its functional parent is butylphosphonic acid . It is also related to or classified as phosphonic ester .


The molecule <smiles>CC(O)C1COC(=O)C1</smiles> <smiles>CC(O)C1COC(=O)C1</smiles> is A butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has the role of metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCOC1CCC(=O)O1</smiles> <smiles>CCOC1CCC(=O)O1</smiles> is A butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has the role of metabolite . Its functional parent is gamma-butyrolactone . It is also related to or classified as butan-4-olide .


The molecule <smiles>O=Cc1cccs1</smiles> <smiles>O=Cc1cccs1</smiles> is an aldehyde that is thiophene substituted by a formyl group at position 2. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as thiophenes .


The molecule <smiles>CCOCCCOC(C)=O</smiles> <smiles>CCOCCCOC(C)=O</smiles> is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is also related to or classified as ether  . It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3</smiles> <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has the role of human metabolite . Its functional parent is zymosterol . It is also related to or classified as diol  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CCCCCCCC(=O)CC</smiles> <smiles>CCCCCCCC(=O)CC</smiles> is A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has the role of metabolite . It has the role of food additive . It is also related to or classified as ketone  .


The molecule <smiles>CCOC(=O)C(C)C</smiles> <smiles>CCOC(=O)C(C)C</smiles> is A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has the role of plant metabolite . Its functional parent is isobutyric acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCCCCC=CCC(=O)OCC</smiles> <smiles>CCCCCC=CCC(=O)OCC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCOC(=O)CCCC=C</smiles> <smiles>CCOC(=O)CCCC=C</smiles> is the fatty acid ethyl ester of 5-hexenoic acid. It has the role of metabolite . It has the role of flavouring agent . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCC(O)CCCCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 7. It has the role of animal metabolite . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-sterol that is ergosterol having an additional double bond at position 14. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>Cc1cc(C)c2cccc2c(C)c1</smiles> <smiles>Cc1cc(C)c2cccc2c(C)c1</smiles> is A member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has the role of metabolite . It is also related to or classified as azulenes .


The molecule <smiles>COc1cc(O)c2c(O)c3c(cc2c1C)oc(C)cc3=O</smiles> <smiles>COc1cc(O)c2c(O)c3c(cc2c1C)oc(C)cc3=O</smiles> is Quinquangulin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCC(=O)OC(C)CC</smiles> <smiles>CCCC(=O)OC(C)CC</smiles> is A butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has the role of metabolite . Its functional parent is butan-2-ol . It is also related to or classified as butyrate ester  .


The molecule <smiles>CNC(C)=O</smiles> <smiles>CNC(C)=O</smiles> is A monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has the role of metabolite . Its functional parent is acetamide .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acetamides .


The molecule <smiles>CC(=O)c1ccc(O)cc1C</smiles> <smiles>CC(=O)c1ccc(O)cc1C</smiles> is A member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has the role of metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetophenones .


The molecule <smiles>CCCCC(=O)OCCc1ccccc1</smiles> <smiles>CCCCC(=O)OCCc1ccccc1</smiles> is A fatty acid ester obtained by the formal condensation of 2-phenylethanol with  valeric acid. Its functional parent is valeric acid . Its functional parent is 2-phenylethanol . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC(C)C1OCCO1</smiles> <smiles>CC(C)C1OCCO1</smiles> is A dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>CCCCCC=CC(=O)OCC</smiles> <smiles>CCCCCC=CC(=O)OCC</smiles> is the fatty acid ethyl ester of 2-octenoic acid. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCOC(=O)CC(C)(C)C(C)C</smiles> <smiles>CCOC(=O)CC(C)(C)C(C)C</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3,3,4-trimethylpentanoic acid with ethanol. It has the role of metabolite . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCC\C=C\C(=O)OCC</smiles> <smiles>CCCCCCC\C=C\C(=O)OCC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has the role of metabolite . Its functional parent is trans-2-decenoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>ClC(Cl)C1CCCO1</smiles> <smiles>ClC(Cl)C1CCCO1</smiles> is A member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has the role of metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as oxolanes .


The molecule <smiles>OCCCCCl</smiles> <smiles>OCCCCCl</smiles> is A primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has the role of metabolite . Its functional parent is butan-1-ol . It is also related to or classified as primary alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C1Cc2ccccc12</smiles> <smiles>C1Cc2ccccc12</smiles> is A carbobicyclic compound that is benzene fused to a cyclobutane ring. It has the role of metabolite . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>CCOC(=O)CCCC(=O)OCC</smiles> <smiles>CCOC(=O)CCCC(=O)OCC</smiles> is A diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has the role of metabolite . Its functional parent is glutaric acid . It is also related to or classified as diester  .


The molecule <smiles>CC(C)CCCC(C)OC(C)=O</smiles> <smiles>CC(C)CCCC(C)OC(C)=O</smiles> is the acetate ester of 6-methylheptan-2-ol. It has the role of metabolite . It is also related to or classified as acetate ester  .


The molecule <smiles>CC#CCCCCCCCCCO</smiles> <smiles>CC#CCCCCCCCCCO</smiles> is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>CCOC(=O)\C=C/C</smiles> <smiles>CCOC(=O)\C=C/C</smiles> is A but-2-enoate ester  obtained by the formal condensation of isocrotonic acid with ethanol. It has the role of metabolite . Its functional parent is isocrotonic acid . It is also related to or classified as but-2-enoate ester .


The molecule <smiles>CCCCC(C)CCOC(C)=O</smiles> <smiles>CCCCC(C)CCOC(C)=O</smiles> is the acetate ester of 3-methylheptanol. It has the role of metabolite . It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is A 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has the role of human xenobiotic metabolite . Its functional parent is 5beta-androstane . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>CCCC1CCOC(C)S1</smiles> <smiles>CCCC1CCOC(C)S1</smiles> is an  organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has the role of metabolite . It is also related to or classified as oxacycle , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is A glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position. Its functional parent is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc .   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


The molecule <smiles>CCCCCC1CCCC(=O)O1</smiles> <smiles>CCCCCC1CCCC(=O)O1</smiles> is A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has the role of metabolite . Its functional parent is 5-valerolactone . It is also related to or classified as delta-lactone  .


The molecule <smiles>CCCCCCCCC#C</smiles> <smiles>CCCCCCCCC#C</smiles> is an alkyne that is decane carrying a triple bond at position 1. It has the role of metabolite . It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C=1C=CC=CC1C2(C(=C2C)C)C</smiles> <smiles>C=1C=CC=CC1C2(C(=C2C)C)C</smiles> is A member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has the role of metabolite . It is also related to or classified as benzenes , cyclopropanes .


The molecule <smiles>CCCCCCCCCCCC(=O)OCCC(C)C</smiles> <smiles>CCCCCCCCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has the role of metabolite . Its functional parent is isoamylol . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CC(C)(C)C(=O)OCCc1ccccc1</smiles> <smiles>CC(C)(C)C(=O)OCCc1ccccc1</smiles> is A pivalate ester of  2-phenylethanol. It has the role of metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as pivalate ester  .


The molecule <smiles>CCC(C)(O)C#CC#CC(C)(O)CC</smiles> <smiles>CCC(C)(O)C#CC#CC(C)(O)CC</smiles> is an  acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>C1COCSC1</smiles> <smiles>C1COCSC1</smiles> is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has the role of metabolite . It is also related to or classified as oxacycle , organosulfur heterocyclic compound .


The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC.Cl</smiles> <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC.Cl</smiles> is A hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O</smiles> is A tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetratriacontapentaenoate  .


The molecule <smiles>Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O</smiles> <smiles>Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O</smiles> is an  aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has the role of metabolite . It is also related to or classified as naphthols , aminonaphthalenesulfonic acid .


The molecule <smiles>CC(=O)OCCCCOC(C)=O</smiles> <smiles>CC(=O)OCCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid. It has the role of metabolite . Its functional parent is butane-1,4-diol . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octatriacontapentaenoate  .


The molecule <smiles>CC(=O)OCCOCCOC(C)=O</smiles> <smiles>CC(=O)OCCOCCOC(C)=O</smiles> is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has the role of metabolite . Its functional parent is diethylene glycol . It is also related to or classified as acetate ester  .


The molecule <smiles>O(CC(C)CC)C(CCCCCCCCC)=O</smiles> <smiles>O(CC(C)CC)C(CCCCCCCCC)=O</smiles> is A decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has the role of metabolite . Its functional parent is 2-methylbutan-1-ol . It is also related to or classified as decanoate ester  .


The molecule <smiles>CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)\N=N\c1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> <smiles>CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)\N=N\c1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> is an iminium ion that is the cationic component of alcian yellow. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium ion , benzothiazoles .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O</smiles> is A C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>[Na+].Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> <smiles>[Na+].Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> is an organic sodium salt having  3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has the role of histological dye . It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>CCOC(=O)CCCCCCCC=C</smiles> <smiles>CCOC(=O)CCCCCCCC=C</smiles> is the fatty acid ethyl ester of dec-9-enoic acid. It has the role of metabolite . Its functional parent is dec-9-enoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> <smiles>CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> is A member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as aromatic amine , tertiary amino compound , aminoacridines .


The molecule <smiles>CC(=O)CCC=O</smiles> <smiles>CC(=O)CCC=O</smiles> is A ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has the role of metabolite . It is also related to or classified as ketoaldehyde .


The molecule <smiles>CCCCCOC(C)=O</smiles> <smiles>CCCCCOC(C)=O</smiles> is an acetate ester of pentanol. It has the role of metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>Oc1c(O)c2ncccc2c2C(=O)c3ccccc3C(=O)c12</smiles> <smiles>Oc1c(O)c2ncccc2c2C(=O)c3ccccc3C(=O)c12</smiles> is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has the role of acid-base indicator .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , organic heterotetracyclic compound .


The molecule <smiles>[Na+].[Na+].Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=[NH+]/C)NC</smiles> <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=[NH+]/C)NC</smiles> is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of acridine red 3B free base . It is also related to or classified as iminium ion .


The molecule <smiles>CCCCCC(=O)OCCC</smiles> <smiles>CCCCCC(=O)OCCC</smiles> is A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with  propan-1-ol. It has the role of metabolite . Its functional parent is propan-1-ol . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CCNC(C)=O</smiles> <smiles>CCNC(C)=O</smiles> is A member of the class of acetamides that is the N-ethyl derivative of acetamide. It has the role of metabolite . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCOC(=O)CC</smiles> <smiles>CCCCCOC(=O)CC</smiles> is A propanoate ester of pentan-1-ol. It has the role of fungal metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as propanoate ester  .


The molecule <smiles>CC(=O)OCCCOC(C)=O</smiles> <smiles>CC(=O)OCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has the role of metabolite . Its functional parent is propane-1,3-diol . It is also related to or classified as acetate ester  . It is also related to or classified as diester  .


The molecule <smiles>CCOC(=O)CC(O)C(=O)OCC</smiles> <smiles>CCOC(=O)CC(O)C(=O)OCC</smiles> is A malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has the role of metabolite . It is also related to or classified as malate ester .


The molecule <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has the role of histological dye . It is a conjugate acid of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as hexahydroxyanthraquinone .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexatriacontapentaenoate  .


The molecule <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>OC(=O)CCCCCCCCCC1CCCC1</smiles> <smiles>OC(=O)CCCCCCCCCC1CCCC1</smiles> is A carbocyclic fatty acid  that is undecanoic acid substituted by a cyclopentyl group at position 11. It has the role of metabolite . It is also related to or classified as carbocyclic fatty acid .


The molecule <smiles>CCCCCCCC(=O)OCCC</smiles> <smiles>CCCCCCCC(=O)OCCC</smiles> is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has the role of metabolite . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCC(C)CCO</smiles> <smiles>CCC(C)CCO</smiles> is A primary alcohol that is pentanol substituted by a methyl group at position 3. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O</smiles> is A dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor . It is also related to or classified as lactam  . It is also related to or classified as secondary alcohol  . It is also related to or classified as difluorobenzene  . It is also related to or classified as dibenzoazepine  .


The molecule <smiles>COC(=O)CN</smiles> <smiles>COC(=O)CN</smiles> is A glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has the role of metabolite . It is also related to or classified as glycinyl ester .


The molecule <smiles>[Na+].[Na+].[Na+].CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic sodium salt , organosulfonate salt .


The molecule <smiles>CC(C)C#C</smiles> <smiles>CC(C)C#C</smiles> is A terminal acetylenic compound that is but-1-yne  substituted by a methyl group at position 3. It has the role of metabolite . It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>CCCCCCCCC(C)OC(=O)CC</smiles> <smiles>CCCCCCCCC(C)OC(=O)CC</smiles> is A propanoate ester obtained by the formal condensation of propionic acid with decan-2-ol. It has the role of metabolite . It is also related to or classified as propanoate ester  .


The molecule <smiles>C1=CC(=CC(C(OC)=O)=C1C(OC)=O)C(O)=O</smiles> <smiles>C1=CC(=CC(C(OC)=O)=C1C(OC)=O)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has the role of metabolite . It is also related to or classified as benzoic acids , benzoate ester .


The molecule <smiles>CCOC(=O)\C=C\C(=O)OCC</smiles> <smiles>CCOC(=O)\C=C\C(=O)OCC</smiles> is A dieter obtained by the formal condensation of fumaric acid with ethanol. It has the role of metabolite . Its functional parent is fumaric acid . It is also related to or classified as diester  .


The molecule <smiles>CCCCOC(C)OCC</smiles> <smiles>CCCCOC(C)OCC</smiles> is A diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has the role of metabolite . It is also related to or classified as diether .


The molecule <smiles>CCCCCCCCCCCCCCCC1OC(C)C(C)O1</smiles> <smiles>CCCCCCCCCCCCCCCC1OC(C)C(C)O1</smiles> is A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>CC(Cc1ccccc1)c1ccccc1</smiles> <smiles>CC(Cc1ccccc1)c1ccccc1</smiles> is A diphenylethane that is  1,2-dihydrostilbene substituted by a methyl group at position 1. It has the role of metabolite . Its functional parent is 1,2-dihydrostilbene . It is also related to or classified as diphenylethane .


The molecule <smiles>[Cl-].[Cl-].CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)N=Nc1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> <smiles>[Cl-].[Cl-].CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)N=Nc1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> is an organic chloride salt composed of {diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium salt , organic chloride salt .


The molecule <smiles>CCCCCCCC(=O)OCCCC</smiles> <smiles>CCCCCCCC(=O)OCCCC</smiles> is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has the role of metabolite . Its functional parent is butan-1-ol . It is also related to or classified as octanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> is A N-acylglycinate in which the acyl group is specified as icosanoyl; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> <smiles>CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as hydroxybenzoate .


The molecule <smiles>CC(=O)CCOC(C)=O</smiles> <smiles>CC(=O)CCOC(C)=O</smiles> is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has the role of metabolite . Its functional parent is butyl acetate . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCC(CC)COC(C)=O</smiles> <smiles>CCCCC(CC)COC(C)=O</smiles> is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has the role of metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCC[C@H](C)O</smiles> <smiles>CCCCC[C@H](C)O</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has the role of metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptan-2-ol  .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C</smiles> <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C</smiles> is A hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has the role of human metabolite . Its functional parent is calciol .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as steroid hormone , seco-cholestane , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>[Na+].[Na+].[Na+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has the role of fluorochrome . It has the role of insulin-like growth factor receptor 1 antagonist . It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> <smiles>CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> is A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has the role of bacterial metabolite .   It is also related to or classified as cyclodepsipeptide  .  It is also related to or classified as dithioacetal  . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic , hydroxyquinoline .


The molecule <smiles>OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O</smiles> <smiles>OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O</smiles> is A member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has the role of fluorochrome . It has the role of insulin-like growth factor receptor 1 antagonist . It has the role of histological dye . It is a conjugate acid of aurintricarboxylate .   It is also related to or classified as quinomethanes  . It is also related to or classified as monohydroxybenzoic acid , tricarboxylic acid .


The molecule <smiles>CC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> <smiles>CC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> is A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has the role of bacterial metabolite .   It is also related to or classified as cyclodepsipeptide  .  It is also related to or classified as dithioacetal  . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic , hydroxyquinoline .


The molecule <smiles>CC1=C\C(C=C(C(O)=O)C1=O)=C(\c1cc(C)c(O)c(c1)C(O)=O)c1ccccc1S(O)(=O)=O</smiles> <smiles>CC1=C\C(C=C(C(O)=O)C1=O)=C(\c1cc(C)c(O)c(c1)C(O)=O)c1ccccc1S(O)(=O)=O</smiles> is A member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has the role of histological dye . It is a conjugate acid of chromoxane cyanin R(3-) .   It is also related to or classified as quinomethanes  . It is also related to or classified as monohydroxybenzoic acid , arenesulfonic acid .


The molecule <smiles>[NH4+].[NH4+].[NH4+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> <smiles>[NH4+].[NH4+].[NH4+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has the role of fluorochrome . It has the role of insulin-like growth factor receptor 1 antagonist . It has the role of histological dye . It is also related to or classified as ammonium salt .


The molecule <smiles>COc1cc2[nH]c(cc2cc1O)C(=O)n1ccc2c3cc([nH]c3c(O)cc12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)SC</smiles> <smiles>COc1cc2[nH]c(cc2cc1O)C(=O)n1ccc2c3cc([nH]c3c(O)cc12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)SC</smiles> is A member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has the role of bacterial metabolite .    It is also related to or classified as thioester  . It is also related to or classified as polyphenol , aromatic ether , pyrroloindole , aromatic amide , hydroxyindoles .


The molecule <smiles>C12=C3C(=C(C(=C1NC(=C2)C(SC)=O)OC)O)N(CC3)C(=O)C4=CC5=C(N4)C(=CC6=C5C(=CN6C(=O)C7=CC8=C(N7)C=C(C(=C8)O)OC)C)O</smiles> <smiles>C12=C3C(=C(C(=C1NC(=C2)C(SC)=O)OC)O)N(CC3)C(=O)C4=CC5=C(N4)C(=CC6=C5C(=CN6C(=O)C7=CC8=C(N7)C=C(C(=C8)O)OC)C)O</smiles> is A member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has the role of bacterial metabolite .    It is also related to or classified as thioester  . It is also related to or classified as polyphenol , aromatic ether , pyrroloindole , aromatic amide , hydroxyindoles .


The molecule <smiles>OC(=O)C[C@H]1CCCC(=O)C1</smiles> <smiles>OC(=O)C[C@H]1CCCC(=O)C1</smiles> is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as oxo monocarboxylic acid , alicyclic ketone .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as S-substituted glutathione  . It is also related to or classified as C-nitro compound .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(O)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(O)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as glutathione derivative , aromatic ether , C-nitro compound .


The molecule <smiles>O=C1CC2CCC1C(=O)C2</smiles> <smiles>O=C1CC2CCC1C(=O)C2</smiles> is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is also related to or classified as bridged compound , alicyclic ketone , beta-diketone .


The molecule <smiles>C(OCc1ccccc1)c1ccccc1</smiles> <smiles>C(OCc1ccccc1)c1ccccc1</smiles> is A benzyl ether in which the oxygen atom is connected to two benzyl groups. It has the role of metabolite . It is also related to or classified as benzyl ether .


The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .


The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CCC(=O)OCCC(C)C</smiles> <smiles>CCC(=O)OCCC(C)C</smiles> is A propanoate ester of isoamylol. It has the role of metabolite . Its functional parent is isoamylol . It is also related to or classified as propanoate ester  .


The molecule <smiles>O=COCCc1ccccc1</smiles> <smiles>O=COCCc1ccccc1</smiles> is A formate ester of 2-phenylethanol. It has the role of metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as formate ester .


The molecule <smiles>[O-][N+](=O)c1ccc(CCl)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(CCl)cc1</smiles> is A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has the role of mutagen . It is also related to or classified as C-nitro compound , benzyl chlorides .


The molecule <smiles>CCCC(=O)OCCC(C)C</smiles> <smiles>CCCC(=O)OCCC(C)C</smiles> is the butanoate ester of isoamylol. It has the role of metabolite . Its functional parent is isoamylol . It is also related to or classified as butyrate ester  .


The molecule <smiles>CCCCCC(=O)OCC(C)C</smiles> <smiles>CCCCCC(=O)OCC(C)C</smiles> is A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has the role of metabolite . Its functional parent is isobutanol . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CC(C)C(=O)OCCc1ccccc1</smiles> <smiles>CC(C)C(=O)OCCc1ccccc1</smiles> is A carboxylic ester obtained by the formal condensation of 2-phenylethanol with  isobutyric acid. It has the role of metabolite . Its functional parent is isobutyric acid . Its functional parent is 2-phenylethanol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCC(=O)OCCc1ccccc1</smiles> <smiles>CCCC(=O)OCCc1ccccc1</smiles> is the butanoate ester of 2-phenylethanol. It has the role of metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as butyrate ester  .


The molecule <smiles>Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> <smiles>Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCCCCC(C)=O</smiles> <smiles>CCCCCCC(C)=O</smiles> is A methyl ketone that is octane substituted by an oxo group at position 2. It has the role of metabolite . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester of lauric acid. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCCCCCCCCCC(O)CC(=O)OCC</smiles> <smiles>CCCCCCCCCCC(O)CC(=O)OCC</smiles> is A long-chain fatty acid ethyl ester of 3-hydroxytridecanoic acid. It has the role of metabolite . It is also related to or classified as long-chain fatty acid ethyl ester  .


The molecule <smiles>CCCCC1COC(=O)C1</smiles> <smiles>CCCCC1COC(=O)C1</smiles> is A butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has the role of metabolite . Its functional parent is gamma-butyrolactone . It is also related to or classified as butan-4-olide .


The molecule <smiles>C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC</smiles> <smiles>C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is A long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C(=O)(O)[C@@H](CC(OC)=O)N</smiles> <smiles>C(=O)(O)[C@@H](CC(OC)=O)N</smiles> is A dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has the role of bacterial metabolite . It is also related to or classified as dicarboxylic acid monoester , D-aspartic acid derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[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](O[C@@H]4O[C@H](CO)[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](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[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](O[C@@H]4O[C@H](CO)[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 nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CCCCOC(=O)CCC</smiles> <smiles>CCCCOC(=O)CCC</smiles> is A butanoate ester of butan-1-ol. It has the role of metabolite . Its functional parent is butan-1-ol . It is also related to or classified as butyrate ester  .


The molecule <smiles>O(C(CCCCCCCCC)=O)CC</smiles> <smiles>O(C(CCCCCCCCC)=O)CC</smiles> is A fatty acid ethyl ester of   decanoic acid. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  . It is also related to or classified as decanoate ester  .


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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[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](O)[C@H]3O)[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]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[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](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


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


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a conjugate acid of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate . It is also related to or classified as omega-6 fatty acid , tetratriacontapentaenoic acid .


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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino pentasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, betaD-galactose and N-acetyl-beta-D-glucosamine units connected via sequential (1->3), (1->3), (1->4) and (1->4) linkages. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC</smiles> <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC</smiles> is A member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has the role of histological dye . It is also related to or classified as imine  . It is also related to or classified as aromatic amine , xanthene dye , secondary amino compound .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a conjugate acid of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate . It is also related to or classified as omega-6 fatty acid , hexatriacontapentaenoic acid .


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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5O)[C@H]4NC(C)=O)[C@@H]3O)[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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


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]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[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]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues in a linear (1->3), (1->6), (1->4) sequence. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCCC(C)O</smiles> <smiles>CCCCCC(C)O</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has the role of plant metabolite . It has the role of bacterial metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as heptanol .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


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]3O[C@H](CO[C@H]4O[C@H](CO[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]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[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]3O[C@H](CO[C@H]4O[C@H](CO[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]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[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](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[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](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. Its functional parent is alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp . It is also related to or classified as pentasaccharide .


The molecule <smiles>NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1</smiles> <smiles>NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1</smiles> is A polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has the role of antimicrobial agent . It has the role of antiseptic drug . Its functional parent is propane-1,3-diol .   It is also related to or classified as polyether  . It is also related to or classified as guanidines , aromatic ether .


The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as hexacosanoyl. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is hexacosanoic acid . It is a conjugate acid of N-hexacosanoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>[Na+].[Na+].CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as docosanoyl. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is docosanoic acid . It is a conjugate acid of N-docosanoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is tetracosanoic acid . It is a conjugate acid of N-tetracosanoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)OC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)OC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> is A flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has the role of cofactor . It has the role of Escherichia coli metabolite . Its functional parent is FMNH2 . Its functional parent is D-ribitol 5-phosphate . It is a conjugate acid of prenyl-FMNH2(2-) . It is also related to or classified as flavin mononucleotide , organic heterotetracyclic compound .


The molecule <smiles>[H+].COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> <smiles>[H+].COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of SIS3 free base . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has the role of human metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of lithocholyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a conjugate acid of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate .  It is also related to or classified as azobenzenes  . It is also related to or classified as acetamides , naphthols , naphthalenesulfonic acid .


The molecule <smiles>Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> <smiles>Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> is A hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has the role of Smad3 inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1</smiles> <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1</smiles> is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S(O)(=O)=O)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O</smiles> <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S(O)(=O)=O)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a conjugate acid of benzo scarlet 4BNS(3-) . It is also related to or classified as azobenzenes  . It is also related to or classified as naphthols , aromatic ether , naphthalenesulfonic acid , ureas , bis(azo) compound .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C)CO)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C)CO)C)[H])[H])C</smiles> is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has the role of human metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .


The molecule <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxybutanoic acid. It is a conjugate acid of (R)-2-hydroxybutanoyl-CoA(4-) . It is also related to or classified as 2-hydroxybutanoyl-CoA  .


The molecule <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1</smiles> <smiles>OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1</smiles> is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is a conjugate acid of methyl blue(2-) . It is also related to or classified as imine  . It is also related to or classified as arenesulfonic acid , aromatic amine , secondary amino compound .


The molecule <smiles>[Na+].[Na+].[Na+].COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCOCCCO</smiles> <smiles>CCOCCCO</smiles> is A hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has the role of metabolite . It is also related to or classified as propan-1-ols  . It is also related to or classified as hydroxyether  .


The molecule <smiles>CCCCCCCC(=O)OCCCCCC</smiles> <smiles>CCCCCCCC(=O)OCCCCCC</smiles> is an octanoate ester obtained by the formal condensation of octanoic acid  with hexan-1-ol. It has the role of plant metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as octanoate ester  .


The molecule <smiles>[O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>OC(=O)C[C@H](\C=C\C(=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C[C@H](\C=C\C(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O</smiles> <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O</smiles> is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'. It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O.OS(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O</smiles> <smiles>COc1cc(ccc1[N+]#N)[N+]([O-])=O.OS(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O</smiles> is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has the role of histological dye . It is also related to or classified as organosulfonate salt .


The molecule <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> <smiles>Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and 4-methylphenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>CC=[N+]=[N-]</smiles> <smiles>CC=[N+]=[N-]</smiles> is A diazo compound in which the diazo group is attached to an  ethylidene group. It has the role of metabolite . It is also related to or classified as diazo compound .


The molecule <smiles>CCCCCCCCOC(C)=O</smiles> <smiles>CCCCCCCCOC(C)=O</smiles> is the acetate ester of octan-1-ol. It has the role of plant metabolite . Its functional parent is octan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCCCCCOC=O</smiles> <smiles>CCCCCCCCOC=O</smiles> is A formate ester of  octan-1-ol. It has the role of metabolite . Its functional parent is octan-1-ol . It is also related to or classified as formate ester .


The molecule <smiles>C(CCCCCCC)CCCO</smiles> <smiles>C(CCCCCCC)CCCO</smiles> is A primary alcohol that is undecane substituted by a hydroxy group at position 1. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>COC(=O)CCCCCCCCC=C</smiles> <smiles>COC(=O)CCCCCCCCC=C</smiles> is A fatty acid methyl ester of 10-undecenoic acid. It has the role of metabolite . Its functional parent is 10-undecenoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester of lauric acid. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C(=C\C=C(\C(O)=O)/O)\CC(O)=O</smiles> <smiles>C(=C\C=C(\C(O)=O)/O)\CC(O)=O</smiles> is A dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is a conjugate acid of (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate .   It is also related to or classified as enol  . It is also related to or classified as polyunsaturated dicarboxylic acid , dicarboxylic fatty acid .


The molecule <smiles>Brc1ccc(cc1)C1CC1</smiles> <smiles>Brc1ccc(cc1)C1CC1</smiles> is A member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has the role of metabolite . It is also related to or classified as bromobenzenes , cyclopropanes .


The molecule <smiles>CC1SCCC1=O</smiles> <smiles>CC1SCCC1=O</smiles> is A member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has the role of metabolite . It has the role of flavouring agent . It is also related to or classified as cyclic ketone , tetrahydrothiophenes .


The molecule <smiles>CC(C)=CCCN</smiles> <smiles>CC(C)=CCCN</smiles> is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has the role of metabolite . It is also related to or classified as alkylamine  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)CC=C</smiles> <smiles>CC(=O)CC=C</smiles> is A methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has the role of metabolite . It is also related to or classified as methyl ketone , olefinic compound .


The molecule <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> <smiles>Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional phenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has the role of histological dye . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>CCCCCCCCCOC(C)=O</smiles> <smiles>CCCCCCCCCOC(C)=O</smiles> is the acetate ester of nonan-1-ol. It has the role of metabolite . Its functional parent is nonan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCCCOC(C)=O</smiles> <smiles>CCCCCCOC(C)=O</smiles> is the acetate ester of  hexan-1-ol. It has the role of metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as acetate ester  .


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


The molecule <smiles>CCCCCCCCC(=O)OCC</smiles> <smiles>CCCCCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester of nonanoic acid. It has the role of metabolite . Its functional parent is nonanoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCOC(=O)C(O)Cc1ccccc1</smiles> <smiles>CCOC(=O)C(O)Cc1ccccc1</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has the role of metabolite . Its functional parent is 3-hydroxy-3-phenylpropionic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzenes .


The molecule <smiles>CC(C)C(C)CC=C</smiles> <smiles>CC(C)C(C)CC=C</smiles> is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has the role of metabolite . It is also related to or classified as alkene  .


The molecule <smiles>C(=C\CC(C(O)=O)=O)\CC(O)=O</smiles> <smiles>C(=C\CC(C(O)=O)=O)\CC(O)=O</smiles> is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is a conjugate acid of (4Z)-2-oxohept-4-enedioate . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is also related to or classified as beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer  . It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1NC(C)=O</smiles> is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


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]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[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]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is also related to or classified as beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O</smiles> <smiles>C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O</smiles> is A 4-hydroxy-2-oxoheptanedioic acid that has S-configuration at position 4. It is a conjugate acid of (S)-4-hydroxy-2-oxoheptanedioate . It is also related to or classified as 4-hydroxy-2-oxoheptanedioic acid  .


The molecule <smiles>CCCC=CC(=O)OCC</smiles> <smiles>CCCC=CC(=O)OCC</smiles> is A fatty acid ethyl ester of 2-hexenoic acid. It has the role of metabolite . Its functional parent is 2-hexenoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CCOC(=O)CCSC</smiles> <smiles>CCOC(=O)CCSC</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has the role of plant metabolite . Its functional parent is 3-(methylthio)propionic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as methyl sulfide  .


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


The molecule <smiles>CC(C)COC(=O)c1ccccc1</smiles> <smiles>CC(C)COC(=O)c1ccccc1</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has the role of metabolite . Its functional parent is benzoic acid . Its functional parent is isobutanol . It is also related to or classified as benzoate ester .