The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. Its functional parent is colistin A . It is also related to or classified as peptide antibiotic , organic sodium salt , polymyxin .


The molecule <smiles>C([C@H](CC(C)C)NC([C@@H](NC(=O)[C@@H](NC(=O)C1=NOC(=C1)C)C)C(C)C)=O)(=O)N[C@H](/C=C/C(OCC2=CC=CC=C2)=O)C[C@H]3C(NCC3)=O</smiles> <smiles>C([C@H](CC(C)C)NC([C@@H](NC(=O)[C@@H](NC(=O)C1=NOC(=C1)C)C)C(C)C)=O)(=O)N[C@H](/C=C/C(OCC2=CC=CC=C2)=O)C[C@H]3C(NCC3)=O</smiles> is A tripeptide resulting from the formal condensation of the carboxy group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl (2E,4S)-4-(L-leucylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It is an inhibitor of the main protease of SARS-CoV-2. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as tripeptide  . It is also related to or classified as isoxazoles  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as benzyl ester .


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


The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has the role of anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>O1C2=C(C(=[N+]([O-])C=3C2=CC=CC3)C)C=C[C@@]1(CC/C=C(/CCC=C(C)C)\C)C</smiles> <smiles>O1C2=C(C(=[N+]([O-])C=3C2=CC=CC3)C)C=C[C@@]1(CC/C=C(/CCC=C(C)C)\C)C</smiles> is Aurachin L. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


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


The molecule <smiles>CCOCN(C(=O)CCl)c1c(C)cccc1CC</smiles> <smiles>CCOCN(C(=O)CCl)c1c(C)cccc1CC</smiles> is A monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N-phenylacetamide . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a 3-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It derives from an icosanoate. It is a conjugate base of a 3-hydroxyicosanoic acid.


The molecule <smiles>CCCCCCCC[N+](C)(C)C</smiles> <smiles>CCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>Nc1c(O)cccc1C([O-])=O</smiles> <smiles>Nc1c(O)cccc1C([O-])=O</smiles> is A hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is anthranilate . It is also related to or classified as aminobenzoate , hydroxybenzoate , aromatic amino-acid anion .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> is (1S,2R)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[Br-].CCCCCCCC[N+](C)(C)C</smiles> <smiles>[Br-].CCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>O.O.O.O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC</smiles> is a trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has a role as a plant metabolite and an anti-HSV-1 agent. It derives from a baicalein.


The molecule <smiles>O=C1C2=C([C@]3(CC[C@H]([C@H]([C@@H]3C1)C)O)C)CC[C@]4([C@H]2CC[C@]4(O)[C@H](O)C)C</smiles> <smiles>O=C1C2=C([C@]3(CC[C@H]([C@H]([C@@H]3C1)C)O)C)CC[C@]4([C@H]2CC[C@]4(O)[C@H](O)C)C</smiles> is (3R,4S,5S,17R,20R)-3,17,20-trihydroxy-4-methylpregn-8-en-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O)O</smiles> is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamyl-L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>CCCCCCCCCCCCN=C(N)N.CC(=O)O</smiles> is an acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It is an acetate salt and an aliphatic nitrogen antifungal agent. It contains a 1-dodecylguanidine(1+).


The molecule <smiles>CCOS(=O)(=O)OCC</smiles> <smiles>CCOS(=O)(=O)OCC</smiles> is the diethyl ester of sulfuric acid. It has the role of alkylating agent . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of apoptosis inducer . It is also related to or classified as alkyl sulfate .


The molecule <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(O)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(O)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> is A nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has the role of antihypertensive agent . It has the role of cardioprotective agent . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as angiotensin .


The molecule <smiles>CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O</smiles> <smiles>CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O</smiles> is an acyclic desferrioxamine that is the N-acetyl derivative of desferrioxamine B. It is also related to or classified as acyclic desferrioxamine .


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


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.


The molecule <smiles>CC(C)C(O)CCC(C)CC(O)=O</smiles> <smiles>CC(C)C(O)CCC(C)CC(O)=O</smiles> is A hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. Its functional parent is octanoic acid . It is a conjugate acid of 6-hydroxy-3,7-dimethyloctanoate . It is also related to or classified as hydroxy fatty acid .


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


The molecule <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@@H](O)[C@@]34[C@@]1(OC(=CC3=O)C)O4</smiles> <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@@H](O)[C@@]34[C@@]1(OC(=CC3=O)C)O4</smiles> is Epoxyroubetaoedione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)C(C(C(=O)OC)O)C(=O)[O-]</smiles> is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid.


The molecule <smiles>C(C=O)F</smiles> is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has a role as a cardiotoxic agent. It is an organofluorine compound and an aldehyde. It derives from an acetaldehyde.


The molecule <smiles>CCc1cccc(O)c1O</smiles> <smiles>CCc1cccc(O)c1O</smiles> is the simplest member of the class of  3-ethylcatechols that is catechol bearing an ethyl substituent at position 3. It is also related to or classified as 3-ethylcatechols .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> is Homotemsirolimus C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4OC)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.


The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a D-xylofuranose that has alpha configuration at the anomeric centre. It is a pentose and a D-xylofuranose. It is an enantiomer of an alpha-L-xylofuranose.


The molecule <smiles>[H]C(C=C)=C([H])C([H])=C([H])C(O)=O</smiles> <smiles>[H]C(C=C)=C([H])C([H])=C([H])C(O)=O</smiles> is hepta-2,4,6-trienoic acid. It is also related to or classified as heptatrienoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> is 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid. It has the role of mouse metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-hexaprenyl-4-hydroxy-5-methoxybenzoate . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .


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


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


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a 3-oxotetradecanoic acid. It is a conjugate acid of a 3-oxotetradecanoyl-CoA(4-).


The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has the role of metabolite . Its functional parent is L-histidine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCNC(=O)C[C@](O)(C(=O)O)CC(=O)NCCCCNCCCNC(=O)C2=C(S(=O)(=O)O)C(O)=C(O)C=C2</smiles> <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCNC(=O)C[C@](O)(C(=O)O)CC(=O)NCCCCNCCCNC(=O)C2=C(S(=O)(=O)O)C(O)=C(O)C=C2</smiles> is Petrobactin disulfonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.O.[Cl-]</smiles> is the monohydrate form of lidocaine hydrochloride. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine hydrochloride.


The molecule <smiles>C[As](=O)(C)[O-]</smiles> is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. It derives from an arsinate. It is a conjugate base of a dimethylarsinic acid.


The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\C(O)=O</smiles> <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\C(O)=O</smiles> is A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. Its functional parent is phaseic acid . 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 6-hydroxy monocarboxylic acid , cyclic ether , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@@H]2[C@@](OCC[C@@H]2C)(C)[C@@H]3[C@@]([C@H]1O)(O)[C@@H]4[C@H](CC(C)=CC4)C=C3C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@@H]2[C@@](OCC[C@@H]2C)(C)[C@@H]3[C@@]([C@H]1O)(O)[C@@H]4[C@H](CC(C)=CC4)C=C3C</smiles> is Pyrenulic acid C. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>Oc1c[nH]c2ccccc2c1=O</smiles> <smiles>Oc1c[nH]c2ccccc2c1=O</smiles> is A quinoline having the keto group at the 4-position and an additional hydroxy substituent at the 3-position. Its functional parent is 4-quinolone . It is a conjugate acid of quinolin-4(1H)-one-3-olate . It is also related to or classified as quinolone , monohydroxyquinoline .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)N)O)N)O)N</smiles> is a carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a kanamycin A. It is a conjugate base of a 6''-O-carbamoylkanamycin A(4+).


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It derives from a geldanamycin.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O</smiles> is 20-hydroxyecdysone 22-phosphate. It is a conjugate acid of 20-hydroxyecdysone 22-phosphate(2-) . It is also related to or classified as ecdysone phosphate .


The molecule <smiles>O(C1=C(O)C(=CC(=C1)CO)CC=C(C)C)C</smiles> <smiles>O(C1=C(O)C(=CC(=C1)CO)CC=C(C)C)C</smiles> is 1-[2'-hydroxy-3'-methoxy-5'-(hydroxy-methyl)phenyl]-3-methyl-but-2-ene. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN(CCN1)C2=CC(=CC=C2)Cl</smiles> is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.


The molecule <smiles>CCCC(O)CC([O-])=O</smiles> <smiles>CCCC(O)CC([O-])=O</smiles> is 3-hydroxyhexanoate. Its functional parent is hexanoate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. Its functional parent is colistin B . It is also related to or classified as peptide antibiotic , organic sodium salt , polymyxin .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 sphingosine.


The molecule <smiles>CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=C[C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\\C)/C(=O)O)C(C)(C)C=C)(C)C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1</smiles> <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1</smiles> is A benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has the role of insect sterilant . Its functional parent is 1,3-difluorobenzene . It is also related to or classified as benzoylurea insecticide , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C</smiles> is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(C[C@H](OC(=O)C)[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(C[C@H](OC(=O)C)[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> is Sartorypyrone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is A tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has the role of animal metabolite . It has the role of histological dye . It is a conjugate acid of carminate(2-) . It is also related to or classified as C-glycosyl compound , monocarboxylic acid , tetrahydroxyanthraquinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(OC)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(OC)C</smiles> is Scytalol B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1CC=C2[C@]([C@H]1O)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]</smiles> <smiles>C1CC=C2[C@]([C@H]1O)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]</smiles> is A carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has the role of antiatherosclerotic agent . It has the role of antimicrobial agent . It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor . It has the role of antilipemic drug . It has the role of anticholesteremic drug . It has the role of fungal metabolite . Its functional parent is ML-236C .  It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hexahydronaphthalenes , 2-pyranones , carbobicyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)NC(=O)C)O)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is a monocarboxylic acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.


The molecule <smiles>C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O</smiles> <smiles>C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O</smiles> is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrroline  . It is also related to or classified as N-acyl-amino acid , lysine derivative .


The molecule <smiles>CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>Cc1[nH]c2ccccc2c(=O)c1O</smiles> <smiles>Cc1[nH]c2ccccc2c(=O)c1O</smiles> is A quinolin-4-one having methyl and hydroxy substituents at the 2- and 3-positions respectively. It is a conjugate acid of 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate . It is also related to or classified as quinolone .


The molecule <smiles>O1C(OC=2C=C(OC)C3=C(O)C=4CO[C@H]([C@H](C4C(=C3C2)C=5C=6C(C(O)=C7C5[C@H](O)[C@H](C)OC7)=C(OC)C=C(C6)OC8OC(C(OC)C(C8O)O)CO)O)C)C(O)C(O)C(C1CO)OC</smiles> <smiles>O1C(OC=2C=C(OC)C3=C(O)C=4CO[C@H]([C@H](C4C(=C3C2)C=5C=6C(C(O)=C7C5[C@H](O)[C@H](C)OC7)=C(OC)C=C(C6)OC8OC(C(OC)C(C8O)O)CO)O)C)C(O)C(O)C(C1CO)OC</smiles> is (3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is A ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has the role of bacterial metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 2-dehydro-D-gluconate . It is also related to or classified as keto-D-gluconic acid .


The molecule <smiles>CCOC(=O)c1ccccc1C(=O)OCC</smiles> <smiles>CCOC(=O)c1ccccc1C(=O)OCC</smiles> is the diethyl ester of benzene-1,2-dicarboxylic acid. It has the role of teratogenic agent . It has the role of neurotoxin . It has the role of plasticiser . It is also related to or classified as ethyl ester  .  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6).


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is a conjugate base of a trans-9-octadecenoyl-CoA.


The molecule <smiles>C1[C@H]([NH2+]CC(C1)(C)C)C(=O)[O-]</smiles> <smiles>C1[C@H]([NH2+]CC(C1)(C)C)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as piperidinecarboxylate , zwitterionic group .


The molecule <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> is Cyclo(L-leucyl-L-trytophyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C1CCC(CC1)NC\\2C3=CC=CC=C3C(=O)/C2=C/C4=CC=CC=C4</smiles> is a 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an apoptosis inducer.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.


The molecule <smiles>CCOC(=O)C#C</smiles> <smiles>CCOC(=O)C#C</smiles> is the ethyl ester of prop-2-ynoic acid. It is also related to or classified as ethyl ester  . It is also related to or classified as ynoate ester  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O</smiles> is 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as phylloquinones .


The molecule <smiles>O=C1C2=C(O)C3=C(C(O)CC(C3O[C@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> <smiles>O=C1C2=C(O)C3=C(C(O)CC(C3O[C@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> is Obelmycin H. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tri-trans,poly-cis-undecaprenyl diphosphate(3-).


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N=C(N)C=CN1[C@@H]2O[C@H](C(=O)O)[C@@H](NC(=O)C[C@@H](N)CCN=C(N)N)C=C2</smiles> <smiles>O=C1N=C(N)C=CN1[C@@H]2O[C@H](C(=O)O)[C@@H](NC(=O)C[C@@H](N)CCN=C(N)N)C=C2</smiles> is Demethylblasticidin S. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydro-beta-ergocryptine. It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxylauroyl-CoA.


The molecule <smiles>CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F</smiles> is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid.


The molecule <smiles>[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl</smiles> <smiles>[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl</smiles> is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has the role of xenobiotic . It has the role of carcinogenic agent . Its functional parent is aldrin .  It is also related to or classified as epoxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organochlorine insecticide .


The molecule <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is A monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as phenolate anion .


The molecule <smiles>[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> <smiles>[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has the role of fluorochrome . It is also related to or classified as aminoacridines , acridinium ion .


The molecule <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(O)C)C=C4CC3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(O)C)C=C4CC3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> is WS 79089B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


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


The molecule <smiles>CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N</smiles> is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of phenols, a member of hydroxyindoles, a biaryl, an aromatic amine and a primary amino compound.


The molecule <smiles>[13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH2]</smiles> is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope. It is a L-alpha-amino acid, a valine, a (13)C-modified compound and a (15)N-modified compound.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. Its functional parent is beta-ergocryptine . It is also related to or classified as ergot alkaloid .


The molecule <smiles>C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O</smiles> <smiles>C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O</smiles> is A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has the role of dye . It has the role of animal metabolite . It is a conjugate acid of kermesate . It is also related to or classified as monocarboxylic acid , tetrahydroxyanthraquinone .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3CC(OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3CC(OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> is FR-900520. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1CC5=CC=NC=C5)CO</smiles> <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1CC5=CC=NC=C5)CO</smiles> is (2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N</smiles> is an L-tryptophan derivative that is the amide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tryptophan derivative.


The molecule <smiles>C1=CC(=C(C=C1/C=C/2\\C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide.


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is ecdysone 25-O-D-glucopyranoside. Its functional parent is ecdysone . It is also related to or classified as D-glucoside  .


The molecule <smiles>Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O</smiles> <smiles>Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O</smiles> is Alexa Fluor 350. It has the role of fluorochrome . It is also related to or classified as organosulfonic acid  . It is also related to or classified as pyrrolidinone , chromenone .


The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)C=O)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)C=O)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> is Cladobotric acid D. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O</smiles> is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-).


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C(=O)N)Cl</smiles> is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides.


The molecule <smiles>CC(C)C(O)CCC(C)CC([O-])=O</smiles> <smiles>CC(C)C(O)CCC(C)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1</smiles> <smiles>CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1</smiles> is A piperidine-based anti-histamine compound. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . Its functional parent is isobutyric acid .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidines .


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C4=C(O)C5=C(OC(O)(C)CC5=O)C=C4C=C3O)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C4=C(O)C5=C(OC(O)(C)CC5=O)C=C4C=C3O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Isoaurasperone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cc1ncc(cc1O)C(O)=O</smiles> <smiles>Cc1ncc(cc1O)C(O)=O</smiles> is the 5-hydroxy-6-methyl derivative of nicotinic acid. Its functional parent is nicotinic acid . It is a conjugate acid of 5-hydroxy-6-methylpyridine-3-carboxylate . It is also related to or classified as methylpyridines , monohydroxypyridine .


The molecule <smiles>COc1cc(O)c(C(C)=O)c(OC)c1</smiles> <smiles>COc1cc(O)c(C(C)=O)c(OC)c1</smiles> is Xanthoxylin. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>Fc1cccc(F)c1</smiles> <smiles>Fc1cccc(F)c1</smiles> is A difluorobenzene carrying fluoro groups at positions 1 and 3. It is also related to or classified as difluorobenzene  .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CC(C)=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O</smiles> is A tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as resorcinols .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1cc2C(=O)Oc3c(O)c(OC)c(cc3C(=O)Oc2c(O)c1OC)[C@]1([H])O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1cc2C(=O)Oc3c(O)c(OC)c(cc3C(=O)Oc2c(O)c1OC)[C@]1([H])O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A C-glycosyl compound isolated from the whole plants of Ardisia japonica. It is a dimeric lactone that exhibits inhibitory activity against HIV-1 RNAse H. It has the role of metabolite . It has the role of EC 3.1.26.13 (retroviral ribonuclease H) inhibitor .  It is also related to or classified as lactone  . It is also related to or classified as C-glycosyl compound , aromatic ether , gallate ester .


The molecule <smiles>C1=CC(=C(C=C1[C@H](C[NH3+])O)O)O</smiles> is an organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-noradrenaline.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino sugar, an amino heptasaccharide, an acetamide and a high-mannose oligosaccharide.


The molecule <smiles>O=C1O[C@]2([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@H]([C@@H]3NC)O)CO)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@@H]2C)[C@H](N1)O</smiles> <smiles>O=C1O[C@]2([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@H]([C@@H]3NC)O)CO)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@@H]2C)[C@H](N1)O</smiles> is Rhodostreptomycin B. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>O[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2</smiles> <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as apratoxin  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O</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 a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C</smiles> is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species. It is an epoxide, an enoate ester, a fatty acid methyl ester and a juvenile hormone.


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


The molecule <smiles>COCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>COCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of UDP-beta-L-arabinopyranose(2-) . It is also related to or classified as UDP-L-arabinose  .


The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)\C(C)=C\[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)\C(C)=C\[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is (2R)-4,4-dimethylpentan-2-yl. It is isolateed from Lyngbya majuscula and Lyngbya sordida and exhibits anticancer properties. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as apratoxin  .


The molecule <smiles>CC(C)(C)[NH2+]CC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)[O-])C(=O)N)[NH+](C)C)N(C)C</smiles> is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of a tigecycline.


The molecule <smiles>CCOP(=O)(O)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of an ethyl dihydrogen phosphate. It is a conjugate acid of an ethyl phosphate(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> is 2-(3,4-dihydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC([O-])=O</smiles> <smiles>CCCC([O-])=O</smiles> is A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has the role of metabolite . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of human metabolite . It is also related to or classified as fatty acid anion 4:0  .


The molecule <smiles>O[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> <smiles>O[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has the role of pheromone . It has the role of fungal metabolite . Its functional parent is butyric acid . It is a conjugate acid of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate .  It is also related to or classified as carboxylic ester  . It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer .


The molecule <smiles>C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N</smiles> is a C-glycosyl compound that is 1,3-thiazole-4-carboxamide in which the hydrogen at position 2 has been replaced by a beta-D-ribofuranosyl group. It is metabolised to thiazole-4-carboxamide adenine dinucleotide (TAD), a selective inhibitor of inosine monophosphate dehydrogenase (IMP dehydrogenase). It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, a prodrug and an antineoplastic agent. It is a C-glycosyl compound, a member of 1,3-thiazoles and a monocarboxylic acid amide. It derives from a beta-D-ribose.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) . It is also related to or classified as UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine  .


The molecule <smiles>C\C(CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CC\C(CO)=C\CC1OC(=O)C=C1CO</smiles> <smiles>C\C(CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CC\C(CO)=C\CC1OC(=O)C=C1CO</smiles> is A sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as butenolide  . It is also related to or classified as sesterterpenoid .


The molecule <smiles>CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of resorcinols, a member of monochlorobenzenes, a monomethoxybenzene and an aromatic amide.


The molecule <smiles>C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O</smiles> is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound.


The molecule <smiles>CCC(=O)n1ccnc1</smiles> <smiles>CCC(=O)n1ccnc1</smiles> is an N-acylimidazole compound having propanoyl as the acyl group. It is also related to or classified as N-acylimidazole .


The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose consisting of a beta-D-xylopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as glycosylglucose .


The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O</smiles> is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has the role of Escherichia coli metabolite . Its functional parent is keto-D-fructose . It is a conjugate acid of fructoselysine 6-phosphate(1-) . It is also related to or classified as amino sugar phosphate , L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/CC(O)C1=CC(=O)OC1O</smiles> <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/CC(O)C1=CC(=O)OC1O</smiles> is A sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as butenolide  . It is also related to or classified as sesterterpenoid .


The molecule <smiles>C1=CC(=CC=C1N)N=C2C=C(C(=NC3=CC=C(C=C3)N)C=C2N)N</smiles> is a quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has a role as a mutagen and an allergen. It derives from a 1,4-phenylenediamine.


The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. It is an amino sugar and a ketoaldonic acid derivative. It derives from a beta-neuraminic acid. It is a conjugate acid of a N,N-diacetyllegionaminate.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)CC([O-])=O</smiles> <smiles>CC(O)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. Its functional parent is D-psicose . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C=C/C1=CC(=O)OC1O</smiles> <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C=C/C1=CC(=O)OC1O</smiles> is A sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as butenolide  . It is also related to or classified as sesterterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid in which the oxo group is located at position 8 and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8-oxo-ETE(1-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-42261. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)CC(O)=O</smiles> <smiles>C[C@@H](O)CC(O)=O</smiles> is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has the role of pheromone . It has the role of fungal metabolite . It has the role of human metabolite . It is a conjugate acid of (R)-3-hydroxybutyrate . It is also related to or classified as 3-hydroxybutyric acid  . It is also related to or classified as ketone body .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>COc1cc2nc3occc3c(OC)c2cc1OC</smiles> <smiles>COc1cc2nc3occc3c(OC)c2cc1OC</smiles> is Kokusaginine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br</smiles> <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br</smiles> is an alklaoid obtained from the marine sponge Aplysinella. It has the role of antineoplastic agent . It has the role of marine metabolite . Its functional parent is N-substituted putrescine . It is also related to or classified as alkaloid  . It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as methylium  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as spiro compound , alpha-bromoketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.


The molecule <smiles>C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3,20beta-diol disulfate anion and a 5alpha-pregnane-3,20beta-diol disulfate(2-).


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(Br)=C=C([H])[C@@]1([H])C[C@]2([H])O[C@]([H])(C[C@]2([H])O1)\C=C\C=C(\Br)CC</smiles> <smiles>[H]C(Br)=C=C([H])[C@@]1([H])C[C@]2([H])O[C@]([H])(C[C@]2([H])O1)\C=C\C=C(\Br)CC</smiles> is A furofuran that is hexahydrofuro[3,2-b]furan which is substituted at position 2 by a (1E,3E)-4-bromohexa-1,3-dien-1-yl  group and at position 5 by a (1R)-3-bromopropadienyl group (the 2R,3aS,5R,6aS diastereoisomer). A natural product first isolated from the red alga Laurencia okamurai Yamada and subsequently found in the sea hare Aplysia kurodai, aplysiallene is an inhibitor of sodium-potassium adenosine triphosphatase. It has the role of metabolite . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It is also related to or classified as organobromine compound  . It is also related to or classified as allenes  . It is also related to or classified as furofuran .


The molecule <smiles>C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CN=C5C(=C4)C=CN5)N</smiles> is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic amine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CNC=N9)N</smiles> is a 39-membered polypeptide consisting of His, Ser, Asp, Gly, Thr, Phe, Thr, Ser, Asp, Leu, Ser, Lys, Gln, Met, Glu, Glu, Glu, Ala, Val, Arg, Leu, Phe, Ile, Glu, Trp, Leu, Lys, Asn, Gly, Gly, Pro, Ser, Ser, Gly, Ala, Pro, Pro, Pro and Ser-NH2 residues joined in sequence. It is isolated from venom of the Gila monster lizard Heloderma horridum. It has a role as a glucagon-like peptide-1 receptor agonist and a metabolite.


The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O</smiles> is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is N-[(R)-pantothenoyl]-L-cysteine . Its functional parent is phosphonic acid . It is a conjugate acid of N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-) . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C(=O)([O-])OON=O</smiles> is a carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is a conjugate base of a nitrosoperoxycarbonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>COc1cc(O)c(c(O)c1C(C)=O)-c1c(C)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12</smiles> <smiles>COc1cc(O)c(c(O)c1C(C)=O)-c1c(C)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of leukotriene antagonist . It has the role of antiplasmodial drug .   It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol , resorcinols , methoxybenzenes , methyl ketone , aromatic ketone .


The molecule <smiles>COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O</smiles> <smiles>COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O</smiles> is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C</smiles> is a pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a central nervous system drug, an antineoplastic agent, a fungal metabolite and a plant metabolite. It is a cinnamate ester and a pentacyclic triterpenoid. It derives from a cycloartenol and a ferulic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1</smiles> <smiles>CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1</smiles> is A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 5, respectively. It is a diterpene isolated from several plant species. It has the role of volatile oil component . It is also related to or classified as cycloalkene  . It is also related to or classified as diterpene  .


The molecule <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of psicosyllysine . It is also related to or classified as amino-acid cation .


The molecule <smiles>COc1cc(OC)c(C#CC(C)=C)c(C)c1OC</smiles> <smiles>COc1cc(OC)c(C#CC(C)=C)c(C)c1OC</smiles> is A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]([C@H]1OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)[C@H]([C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. It derives from an oscr#36. It is a conjugate acid of an oscr#36-CoA(4-).


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (8R,9S,10S)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC\C(c1ccc(OP(O)(O)=O)cc1)=C(\CC)c1ccc(OP(O)(O)=O)cc1</smiles> <smiles>CC\C(c1ccc(OP(O)(O)=O)cc1)=C(\CC)c1ccc(OP(O)(O)=O)cc1</smiles> is diethylstilbestrol diphosphate. Its functional parent is diethylstilbestrol . It is also related to or classified as aryl phosphate .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O</smiles> is A Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc . It is also related to or classified as Delta(4)-beta-D-GlcpA2S-(1->3)-D-GalpNAc6S  .


The molecule <smiles>C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl</smiles> is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>[H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O</smiles> <smiles>[H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O</smiles> is A benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has the role of metabolite . It has the role of nematicide . It has the role of antimicrobial agent . Its functional parent is phenylacetic acid .    It is also related to or classified as phenols  . It is also related to or classified as macrodiolide , benzamides , formamides .


The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O</smiles> is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound.


The molecule <smiles>C=CC(CCC(=O)O)N</smiles> is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.


The molecule <smiles>C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C)O</smiles> <smiles>C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C)O</smiles> is A dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>OC(Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>OC(Cc1ccc(O)cc1)C([O-])=O</smiles> is A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has the role of human metabolite . Its functional parent is lactate . It is also related to or classified as 2-hydroxy carboxylate  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1</smiles> <smiles>COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1</smiles> is A pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as piperazines , pyrimidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.


The molecule <smiles>CSCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has a role as a bacterial metabolite. It is a ketopentose phosphate, a thiosugar and a methyl sulfide. It derives from a D-ribulose. It is a conjugate acid of a 1-(methylthio)ribulose 5-phosphate(2-).


The molecule <smiles>[H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\C=C2/C)cc(O)cc13</smiles> <smiles>[H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\C=C2/C)cc(O)cc13</smiles> is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as glycoside  . It is also related to or classified as lactam  . It is also related to or classified as phenols  . It is also related to or classified as macrocycle  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A beta-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp in which the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp  .


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


The molecule <smiles>ClCCBr</smiles> <smiles>ClCCBr</smiles> is A haloalkane that is bromoethane substituted by chlorine at position 2. It has the role of mutagen .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as haloalkane .


The molecule <smiles>CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> <smiles>CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is (R)-4'-phosphopantothenate(2-). Its functional parent is (R)-pantothenic acid . It is a conjugate acid of (R)-4'-phosphonatopantothenate(3-) . It is also related to or classified as amidoalkyl phosphate .


The molecule <smiles>O=C/1N[C@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO</smiles> <smiles>O=C/1N[C@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO</smiles> is Rubrumline K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C[C@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as cinnamate ester , monosaccharide derivative .