The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CC[C@H](CCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-).


The molecule <smiles>CC(C)C(N)C([O-])=O</smiles> <smiles>CC(C)C(N)C([O-])=O</smiles> is valinate. It is also related to or classified as alpha-amino-acid anion , branched-chain amino-acid anion .


The molecule <smiles>C[C@H]1[C@H](O1)P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).


The molecule <smiles>O[Cr](=O)(=O)O</smiles> is a chromium oxoacid. It has a role as an oxidising agent. It is a conjugate acid of a hydrogenchromate.


The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4O[C@@H]5[C@H](O[C@@H]([C@H]5O)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O</smiles> is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. Its functional parent is beta-D-glucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-).


The molecule <smiles>C=12N(C=NC1C(NC3CC3)=NC(=N2)N)[C@H]4C=C[C@H](C4)CO</smiles> <smiles>C=12N(C=NC1C(NC3CC3)=NC(=N2)N)[C@H]4C=C[C@H](C4)CO</smiles> is A 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of drug allergen . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F</smiles> <smiles>CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F</smiles> is torcetrapib. It has the role of anticholesteremic drug . It has the role of CETP inhibitor . It is also related to or classified as carbamate ester , quinolines , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)O</smiles> is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-).


The molecule <smiles>C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an aromatic amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid.


The molecule <smiles>C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C</smiles> is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.


The molecule <smiles>[O-]C(=O)C1CCCC=N1</smiles> <smiles>[O-]C(=O)C1CCCC=N1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.


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/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate.


The molecule <smiles>CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC</smiles> is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.


The molecule <smiles>OC(=O)C1CCCC(=N1)C(O)=O</smiles> <smiles>OC(=O)C1CCCC(=N1)C(O)=O</smiles> is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has the role of Escherichia coli metabolite . Its functional parent is dipicolinic acid . It is a conjugate acid of 2,3,4,5-tetrahydrodipicolinate(2-) . It is also related to or classified as tetrahydropyridine , amino dicarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(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]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).


The molecule <smiles>O=[N+]([O-])CCC(=O)OCCC1=CC=C(O)C=C1</smiles> <smiles>O=[N+]([O-])CCC(=O)OCCC1=CC=C(O)C=C1</smiles> is Phomonitroester. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC(=CC(=C1)O)O</smiles> is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O</smiles> is A purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. Its functional parent is 5'-xanthylic acid . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>[O-]C(=O)c1ccccc1C([O-])=O</smiles> <smiles>[O-]C(=O)c1ccccc1C([O-])=O</smiles> is A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has the role of human xenobiotic metabolite .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as phthalate .


The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate . It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C=C(C4=C3C(=O)C(=O)C=C4O)O)O)O)O</smiles> is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate.


The molecule <smiles>CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C</smiles> is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]1([C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H](CO)O)(O)CO</smiles> <smiles>[C@@]1([C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H](CO)O)(O)CO</smiles> is A cyclopentyl ring attached to glycerol by an ether linkage. It is also related to or classified as nonitol .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide.


The molecule <smiles>CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines.


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C</smiles> is Ascotrichester B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CN=C1)C(=O)[O-]</smiles> is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O</smiles> is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO</smiles> is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H]</smiles> <smiles>O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\CO)\\C)/C</smiles> is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCC[C@H](CC)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCC[C@H](CC)C</smiles> is Salaceyin B. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> is conjugate base of 4'''-demalonylsalvianin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C=C1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Phomazine C.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O</smiles> is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-) . It is also related to or classified as myo-inositol tetrakisphosphate .


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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has the role of metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1</smiles> <smiles>CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1</smiles> is fenamiphos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-(methylsulfanyl)-m-cresol . It is also related to or classified as organophosphate insecticide , phosphoramidate ester , organophosphate nematicide .


The molecule <smiles>FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O</smiles> <smiles>FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O</smiles> is A member of the class of phthalimides that is phthalimide in which the nitrogen has been substituted by a 4-chloro-2-fluoro-5-(prop-2-yn-1-yloxy)phenyl group. It is used as a herbicide. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as phthalimides  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , maleimides , monochlorobenzenes .


The molecule <smiles>C[C@H](CC[NH3+])[C@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.


The molecule <smiles>CCCCCCCCCCCC(=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)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> <smiles>CCCCCCCCCCCC(=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)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(dodecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-)  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(O)=O</smiles> is the L-enantiomer of phenylalanine. It has the role of micronutrient . It has the role of nutraceutical . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . It has the role of algal metabolite . It is a conjugate acid of L-phenylalaninate . It is also related to or classified as phenylalanine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid , proteinogenic amino acid .


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[C@](C)(CCC=C(C)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[C@](C)(CCC=C(C)C)CC[C@]12C</smiles> is A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>P(CNC(=O)C)(O)(=O)O</smiles> <smiles>P(CNC(=O)C)(O)(=O)O</smiles> is A member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. Its functional parent is (aminomethyl)phosphonic acid . It is a conjugate acid of (acetamidomethyl)phosphonate(1-) . It is also related to or classified as acetamides , phosphonic acids .


The molecule <smiles>CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC</smiles> <smiles>CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8</smiles> is Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.


The molecule <smiles>CCC(C)(C)O</smiles> is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.


The molecule <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O</smiles> <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid anion .


The molecule <smiles>Nc1ccc(cc1)[As](O)(O)=O</smiles> <smiles>Nc1ccc(cc1)[As](O)(O)=O</smiles> is arsanilic acid. It is a conjugate acid of arsanilate(1-) . It is also related to or classified as organoarsonic acid .


The molecule <smiles>[H]P([O-])(O[H])=O</smiles> <smiles>[H]P([O-])(O[H])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a conjugate acid of phosphonate(2-) . It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of levobupivacaine . It is also related to or classified as 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium  .


The molecule <smiles>C1CC(N=C1)C(=O)[O-]</smiles> is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.


The molecule <smiles>C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> <smiles>C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8</smiles> is Peonidin 3-dicaffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1</smiles> is A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group. It is a conjugate acid of thiamine(1+) .  It is also related to or classified as primary ammonium ion  . It is also related to or classified as vitamin B1 .


The molecule <smiles>C(/C(=C/[P+](=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.


The molecule <smiles>S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1</smiles> <smiles>S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1</smiles> is 3-Nitrobenzene sulphonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.


The molecule <smiles>C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> <smiles>C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is a conjugate acid of flucarbazone(1-) .   It is also related to or classified as organofluorine compound  . It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , triazoles .


The molecule <smiles>C(C(=O)C(=O)O)(C(=O)O)O</smiles> is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Peonidin 3-caffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1</smiles> <smiles>COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1</smiles> is A member of the class of  benzamides  that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has the role of fibroblast growth factor receptor antagonist . It is also related to or classified as benzamides , pyrazoles , N-arylpiperazine .


The molecule <smiles>C(CCNCCCN)CN</smiles> is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).


The molecule <smiles>C(OCC)(=O)C1=CC=C(C=C1)NC(CN2CCCCC2)=O</smiles> <smiles>C(OCC)(=O)C1=CC=C(C=C1)NC(CN2CCCCC2)=O</smiles> is ethyl piperidinoacetylaminobenzoate. Its functional parent is acetamide . It is also related to or classified as piperidines , benzoate ester .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O</smiles> is Quercitrin Hydrate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CNC(NCCCC)=S)CC</smiles> <smiles>C(CNC(NCCCC)=S)CC</smiles> is thiourea in which each nitrogen carries a butyl substituent. It has the role of allergen . It is also related to or classified as thioureas .


The molecule <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1</smiles> <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1</smiles> is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . Its functional parent is staurosporine . It is also related to or classified as benzamides , organic heterooctacyclic compound , indolocarbazole , gamma-lactam .


The molecule <smiles>OC(=O)[C@@H]1CCCC(=N1)C(O)=O</smiles> <smiles>OC(=O)[C@@H]1CCCC(=N1)C(O)=O</smiles> is the (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid. It is a conjugate acid of (S)-2,3,4,5-tetrahydrodipicolinate(2-) . It is also related to or classified as 2,3,4,5-tetrahydrodipicolinic acid  .


The molecule <smiles>CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C</smiles> is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.


The molecule <smiles>N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O</smiles> is A chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as chloroamino acid , L-tyrosine derivative , monochlorobenzenes , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C</smiles> <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC</smiles> is A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is linoleic acid . It is also related to or classified as long-chain fatty acid ethyl ester  .


The molecule <smiles>C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO</smiles> <smiles>C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO</smiles> is (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid in which the 8-hydroperoxy group has R-configuration. It is a conjugate acid of (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate . It is also related to or classified as (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid  .


The molecule <smiles>C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl</smiles> <smiles>C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl</smiles> is A member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has the role of antineoplastic agent . It has the role of fibroblast growth factor receptor antagonist .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , aminopyrimidine , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.


The molecule <smiles>COC(=O)C=C(C)O</smiles> <smiles>COC(=O)C=C(C)O</smiles> is methyl 3-hydroxybut-2-enoate. Its functional parent is 2-butenoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(CN(CC(C)O)N=O)O</smiles> <smiles>CC(CN(CC(C)O)N=O)O</smiles> is A nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has the role of carcinogenic agent . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as nitrosamine  .


The molecule <smiles>[H][C@@]12[C@@H](C)CC(=O)[C@]1(O)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> <smiles>[H][C@@]12[C@@H](C)CC(=O)[C@]1(O)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> is an iridoid monoterpenoid with formula C17H24O11 that is isolated from several plants including Verbena officinalis and exhibits a sleep-promoting effect. It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid , alpha,beta-unsaturated carboxylic ester , monosaccharide derivative , monoterpene glycoside .


The molecule <smiles>CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1</smiles> <smiles>CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1</smiles> is A member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of tyrosine kinase inhibitor . It is also related to or classified as benzamides , pyridines , 1,3-thiazoles , N-alkylpiperazine .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O</smiles> is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose.


The molecule <smiles>C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> <smiles>C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is conjugate acid of 3'-demethylstaurosporine. It is a conjugate acid of 3'-demethylstaurosporine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=C(NC(NC=2C=CC=CC2)=S)C=CC=C1</smiles> <smiles>C1=C(NC(NC=2C=CC=CC2)=S)C=CC=C1</smiles> is thiourea in which each nitrogen carries a phenyl substituent. It has the role of allergen . It is also related to or classified as thioureas .


The molecule <smiles>C([C@H](C(C)C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(NC(C=C2)=O)=O)O[C@@H]3O[C@@H]([C@H]([C@H]3O)O)C[NH3+])C([O-])=O)CC(C)C)[C@H]4NC(=[NH+]CC4)N)(=O)[O-]</smiles> <smiles>C([C@H](C(C)C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(NC(C=C2)=O)=O)O[C@@H]3O[C@@H]([C@H]([C@H]3O)O)C[NH3+])C([O-])=O)CC(C)C)[C@H]4NC(=[NH+]CC4)N)(=O)[O-]</smiles> is muraymycin D2 zwitterion. It has the role of antimicrobial agent . It is also related to or classified as zwitterion  .


The molecule <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12</smiles> <smiles>[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has the role of fibroblast growth factor receptor antagonist . Its functional parent is 3-methyleneoxindole . It is also related to or classified as monocarboxylic acid , pyrroles , oxindoles .


The molecule <smiles>C1(=O)NC(=NC(=O)N1)Cl</smiles> is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).


The molecule <smiles>CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1</smiles> <smiles>CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1</smiles> is A member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . Its functional parent is PD-166866 .  It is also related to or classified as pyridopyrimidine  . It is also related to or classified as aromatic amine , ureas , tertiary amino compound , dimethoxybenzene , biaryl .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@]([C@H]2O)(C(=O)O)O)[C@@H](CO)O)O)[C@@H](CO)O)O)O</smiles> is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.


The molecule <smiles>OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. Its functional parent is pimelic acid . It is a conjugate acid of L-2-succinylamino-6-oxoheptanedioate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)[O-]</smiles> <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C</smiles> <smiles>[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C</smiles> <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .


The molecule <smiles>[O-]C(=O)c1ccc2ccccc2n1</smiles> <smiles>[O-]C(=O)c1ccc2ccccc2n1</smiles> is A quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as quinolinemonocarboxylate .


The molecule <smiles>O=C1C2=C(N3N(CCCC3)C2=CC(=C1)C)C4=CC=C(O)C=C4</smiles> <smiles>O=C1C2=C(N3N(CCCC3)C2=CC(=C1)C)C4=CC=C(O)C=C4</smiles> is Nigellidine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C(CC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).


The molecule <smiles>[H]C(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>[H]C(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative that is the N-formimidoyl derivative of  L-aspartic acid. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of N-formimidoyl-L-aspartate(2-) . It is a conjugate acid of N-iminiumylmethyl-L-aspartate . It is also related to or classified as C4-dicarboxylic acid , L-aspartic acid derivative .


The molecule <smiles>C(CNC(=O)[C@H](NC(=O)CNC(C1=CC(=NN1)C=2SC(=NC2C)NC(C3=CC=CC=C3)=O)=O)CCCNC(N)=N)(N[C@@H](C(N[C@@H](C(N[C@@H](C(N)=O)CC(=O)O)=O)CC(=O)O)=O)CC(=O)O)=O</smiles> <smiles>C(CNC(=O)[C@H](NC(=O)CNC(C1=CC(=NN1)C=2SC(=NC2C)NC(C3=CC=CC=C3)=O)=O)CCCNC(N)=N)(N[C@@H](C(N[C@@H](C(N[C@@H](C(N)=O)CC(=O)O)=O)CC(=O)O)=O)CC(=O)O)=O</smiles> is A hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has the role of angiotensin receptor agonist .  It is also related to or classified as oligopeptide  . It is also related to or classified as benzamides , pyrazoles , 1,3-thiazoles , biaryl .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)/C(=C/C)/C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CC)OO</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CC)OO</smiles> is A docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C</smiles> <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C</smiles> is A tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>OP(O)(=O)OP(O)([O-])=O</smiles> <smiles>OP(O)(=O)OP(O)([O-])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a conjugate acid of diphosphate(2-) . It is also related to or classified as diphosphate ion , monovalent inorganic anion .


The molecule <smiles>CCC(/C=C/C1C2CC(C1/C=C/CCCCCCCCC(=O)OC)OO2)OO</smiles> is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester.


The molecule <smiles>OC(=O)CC(S[Au])C(O)=O</smiles> <smiles>OC(=O)CC(S[Au])C(O)=O</smiles> is A sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. Its functional parent is thiomalic acid . It is a conjugate acid of aurothiomalate(2-) . It is also related to or classified as sulfur-containing carboxylic acid , gold coordination entity .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)OO</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)OO</smiles> is A hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has the role of animal metabolite . It is also related to or classified as octahydronaphthalenes , selinene .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)O)N</smiles> is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.


The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1</smiles> <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1</smiles> is A 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is also related to or classified as 2-phenylcyclopropan-1-amine  .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/CC([O-])=O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/CC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as icosapentaenoate  .


The molecule <smiles>[H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C</smiles> is A carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C</smiles> <smiles>CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C</smiles> is A sesquiterpene derivative. It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O</smiles> is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol.


The molecule <smiles>OC1=C(C(C)(C)C)C=C(OC)C=C1C(C)(C)C</smiles> <smiles>OC1=C(C(C)(C)C)C=C(OC)C=C1C(C)(C)C</smiles> is 2,6-di-tert-butyl-4-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O)[C@@H](O)CO</smiles> is A heptose derivative that is D-glycero-alpha-D-manno-heptose phosphorylated on O-2 and O-4. It is also related to or classified as heptose derivative .


The molecule <smiles>C([C@@H](CSC(C)=O)C)(=O)N1[C@H](C(N[C@@H](CC2=CC=CC=C2)C(O)=O)=O)CCC1</smiles> <smiles>C([C@@H](CSC(C)=O)C)(=O)N1[C@H](C(N[C@@H](CC2=CC=CC=C2)C(O)=O)=O)CCC1</smiles> is Alacepril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It is also related to or classified as dipeptide  . It is also related to or classified as thioacetate ester  .


The molecule <smiles>C(CC/C=C\C=C\1/O[C@H]1C/C=C\CC)CCCCC(=O)O</smiles> <smiles>C(CC/C=C\C=C\1/O[C@H]1C/C=C\CC)CCCCC(=O)O</smiles> is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is a conjugate acid of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , octadecanoid , epoxy fatty acid .


The molecule <smiles>C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C</smiles> <smiles>C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid. Its functional parent is beta-D-glucuronic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid.


The molecule <smiles>F[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)C2CC=3C(C2)=CC=CC3</smiles> <smiles>F[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)C2CC=3C(C2)=CC=CC3</smiles> is 5-heptenoic acid, 7-[(1r,2r,3s,5s)-2-[(1e,3s)-3-(2,3-dihydro-1h-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl]-, (5z)-. It is also related to or classified as long-chain fatty acid  .


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


The molecule <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C([O-])=O)[C@]3([H])C2</smiles> <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C([O-])=O)[C@]3([H])C2</smiles> is A monocarboxylic acid anion that is the conjugate base of platencin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)OC(=O)C)O)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)OC(=O)C)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C(CCC/C=C\C[C@@H]1/C(/O1)=C/C=C\C/C=C\CCCCC)(=O)O</smiles> <smiles>C(CCC/C=C\C[C@@H]1/C(/O1)=C/C=C\C/C=C\CCCCC)(=O)O</smiles> is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate . It is also related to or classified as EpETE .


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is pyranose form of altrose in beta-L configuration. It has the role of bacterial metabolite . It is also related to or classified as L-altrose .


The molecule <smiles>[O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O</smiles> <smiles>[O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O</smiles> is alpha-ketoglutarate-13C4. It is also related to or classified as oxo dicarboxylic acid dianion , (13)C-modified compound .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha.


The molecule <smiles>P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)CCCCCCCCCCCCCCC)([O-])=O</smiles> <smiles>P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)CCCCCCCCCCCCCCC)([O-])=O</smiles> is 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-{[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>C1CN1</smiles> is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO</smiles> is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is also related to or classified as 8-HPETE(1-)  . It is also related to or classified as HPETE anion .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. Its functional parent is 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose . It is a conjugate acid of UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-).


The molecule <smiles>C1(C2=CC=CC=C2)C(N)C1</smiles> <smiles>C1(C2=CC=CC=C2)C(N)C1</smiles> is A member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively.  It is also related to or classified as primary amine  . It is also related to or classified as benzenes , cyclopropanes .


The molecule <smiles>C(CCCSSCCCC(O)=O)(O)=O</smiles> <smiles>C(CCCSSCCCC(O)=O)(O)=O</smiles> is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. Its functional parent is 4-sulfanylbutanoic acid . It is a conjugate acid of 4,4'-disulfanyldibutanoate . It is also related to or classified as organic disulfide  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)NC)C)(=O)O)(=O)O)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)NC)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) . It is also related to or classified as pyrimidine nucleotide-sugar .


The molecule <smiles>CCCOC(=O)c1ccc(O)cc1</smiles> <smiles>CCCOC(=O)c1ccc(O)cc1</smiles> is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid.   Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has the role of antimicrobial agent . It has the role of antifungal agent . Its functional parent is propan-1-ol . Its functional parent is 4-hydroxybenzoic acid . It is also related to or classified as paraben  . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(CCC(O)=O)CCC/C=C\CC(/C=C/C=C\CCCCC)OO</smiles> <smiles>C(CCC(O)=O)CCC/C=C\CC(/C=C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is a conjugate acid of (8Z,12E,14Z)-11-hydroperoxyicosatrienoate . It is also related to or classified as hydroperoxyicosatrienoic acid .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid.


The molecule <smiles>[O-]C(=O)CC(S)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(S)C([O-])=O</smiles> is 2-mercaptosuccinate. Its functional parent is succinate(2-) .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as thiomalate(2-) .


The molecule <smiles>BrC1=CC(C[C@@H](C([O-])=O)[NH3+])=CC=C1O</smiles> <smiles>BrC1=CC(C[C@@H](C([O-])=O)[NH3+])=CC=C1O</smiles> is zwitterionic form of 3-bromo-L-tyrosine having an anionic carboxy group and a protonated amino group; major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>SCCCC(O)=O</smiles> <smiles>SCCCC(O)=O</smiles> is A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a conjugate acid of 4-sulfanylbutanoate .  It is also related to or classified as thiol  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>FC1=CN=C(C(=C1)C1=CC2=C(CN(C2)C(=O)CN2C=NC(=N2)C#N)C=C1)C(F)(F)F</smiles> <smiles>FC1=CN=C(C(=C1)C1=CC2=C(CN(C2)C(=O)CN2C=NC(=N2)C#N)C=C1)C(F)(F)F</smiles> is A member of the class of isoindoles that is 2,3-dihydro-1H-isoindole substituted by (3-cyano-1H-1,2,4-triazol-1-yl)acetyl and 5-fluoro-2-(trifluoromethyl)pyridin-3-yl groups at positions 2 and 5, respectively. It inhibits Trypanosoma cruzi topoisomerase II and eradicates Trypanosoma cruzi in a mouse model of Chagas disease. It has the role of topoisomerase II inhibitor . It has the role of trypanocidal drug . It is also related to or classified as ketone  . It is also related to or classified as nitrile  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as isoindoles , pyridines , triazoles .


The molecule <smiles>C(CCC(O)=O)CCC/C=C\C(/C=C\C/C=C\CCCCC)OO</smiles> <smiles>C(CCC(O)=O)CCC/C=C\C(/C=C\C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is a conjugate acid of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate . It is also related to or classified as hydroperoxyicosatrienoic acid .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.


The molecule <smiles>[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1</smiles> <smiles>[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1</smiles> is A D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-)  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C(CCC(O)=O)CCC[C@H](/C=C/C=C\C/C=C\CCCCC)OO</smiles> <smiles>C(CCC(O)=O)CCC[C@H](/C=C/C=C\C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is a conjugate acid of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate . It is also related to or classified as hydroperoxyicosatrienoic acid .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O</smiles> is an organyl group formed from nucleophilic cleavage of the beta-lactam ring of penicillin O. It has the role of antibacterial agent . Its functional parent is penicillin O . It is also related to or classified as organyl group .


The molecule <smiles>O1C2=C(C3=C(C=C(O)C=C3)C1=O)C=CC(O)=C2</smiles> <smiles>O1C2=C(C3=C(C=C(O)C=C3)C1=O)C=CC(O)=C2</smiles> is Urolithin A. It has the role of geroprotector . It is also related to or classified as coumarins .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O)N</smiles> is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).


The molecule <smiles>CNC(=O)\C=C(/C)OP(=O)(OC)OC</smiles> <smiles>CNC(=O)\C=C(/C)OP(=O)(OC)OC</smiles> is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dialkyl phosphate , organophosphate insecticide , alkenyl phosphate .


The molecule <smiles>C12=C(N=CN=C1N)N(C=N2)[C@@H]3O[C@@H]([C@@H](C3O)OP(=O)([O-])[O-])COP(=O)(OP(=O)(OCC([C@](C(NCCC(NCCSC(CCCCCCC[C@@H]4[C@@H](C(CC4)=O)C/C=C\CC)=O)=O)=O)(O)[H])(C)C)[O-])[O-]</smiles> <smiles>C12=C(N=CN=C1N)N(C=N2)[C@@H]3O[C@@H]([C@@H](C3O)OP(=O)([O-])[O-])COP(=O)(OP(=O)(OCC([C@](C(NCCC(NCCSC(CCCCCCC[C@@H]4[C@@H](C(CC4)=O)C/C=C\CC)=O)=O)=O)(O)[H])(C)C)[O-])[O-]</smiles> is an acyl-CoA(4-) that is the tetraanion of 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate-coA, arising from deprotonation of phosphate and diphosphate functions.  It is also related to or classified as acyl-CoA(4-)  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>[H]SSSS[H]</smiles> <smiles>[H]SSSS[H]</smiles> is tetrasulfane. It is a conjugate acid of tetrasulfanide . It is also related to or classified as sulfur hydride .


The molecule <smiles>O[13C](=O)[13CH2][13CH2]CCCCCCCCCCC</smiles> <smiles>O[13C](=O)[13CH2][13CH2]CCCCCCCCCCC</smiles> is myristic acid-13C3.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-icosa-8,11,14-trienoic acid arising from deprotonation of the carboxy group.  It is also related to or classified as icosatrienoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N</smiles> is A UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. Its functional parent is beta-L-altrose . It is a conjugate acid of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C</smiles> is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde.


The molecule <smiles>O[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)C(=O)COP(O)(=O)O</smiles> <smiles>O[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)C(=O)COP(O)(=O)O</smiles> is octulose 1-phosphate. It is also related to or classified as ketose phosphate , ketooctose derivative .


The molecule <smiles>[H]N([H])[H]</smiles> <smiles>[H]N([H])[H]</smiles> is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has the role of NMR chemical shift reference compound . It has the role of metabolite . It has the role of neurotoxin . It has the role of nucleophilic reagent . It has the role of mouse metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It has the role of refrigerant . It is a conjugate acid of azanide . It is also related to or classified as gas molecular entity , azane , mononuclear parent hydride .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1[NH3+]</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1[NH3+]</smiles> is monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is also related to or classified as UDP-amino sugar .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O</smiles> is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> is [(2r,3s,4s,5r,6s)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=CCCO)(C)C</smiles> <smiles>C(=CCCO)(C)C</smiles> is A homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  .


The molecule <smiles>O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O</smiles> is A hydrate that is the hexahydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .


The molecule <smiles>C1=C(C(C(=CC1=O)OC)=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C</smiles> <smiles>C1=C(C(C(=CC1=O)OC)=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C</smiles> is A 2-methoxy-6-all-trans-polyprenylbenzoquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone .


The molecule <smiles>OC=1C(=C(C(=C(C1[2H])[2H])[2H])[2H])C(O)=O</smiles> <smiles>OC=1C(=C(C(=C(C1[2H])[2H])[2H])[2H])C(O)=O</smiles> is salicylic acid-d4. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)NCC(O)=O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)NCC(O)=O</smiles> is A fatty acid amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of glycine. It has the role of human metabolite . Its functional parent is palmitoleic acid . It is a conjugate acid of N-[(9Z)-hexadecenoyl]glycinate . It is also related to or classified as N-acylglycine 16:1  . It is also related to or classified as fatty amide .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C</smiles> is A derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of prodrug . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>C/C/1=C\\[C@H]([C@H]2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C)O</smiles> is a germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14. It has a role as a metabolite. It is a gamma-lactone, a diol, a germacrane sesquiterpenoid and an organic heterobicyclic compound.


The molecule <smiles>O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]</smiles> <smiles>O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]</smiles> is Benzeneheptanol, 3-hydroxy-4-[(1r,3s)-3-hydroxycyclohexyl]-.eta.,.eta.-dimethyl-, rel-.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH2+]C)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH2+]C)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


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


The molecule <smiles>C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1</smiles> <smiles>C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1</smiles> is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has the role of fluorescent probe . It has the role of persistent organic pollutant . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide comprising L-arginine with a L-glutamic acid residue attached to the N(1) nitrogen. It is also related to or classified as dipeptide  .


The molecule <smiles>C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC</smiles> <smiles>C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC</smiles> is 4-farnesyl-3,5-dihydroxy-6-methoxylphthalide. Its functional parent is 4-farnesyl-3,5-dihydroxy-6-methylphthalide . It is also related to or classified as 2-benzofurans .


The molecule <smiles>C(CCCCCCCC(=O)NCC(O)=O)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC(=O)NCC(O)=O)CCCCCCCCC</smiles> is A fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has the role of human metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of N-octadecanoylglycinate . It is also related to or classified as N-acylglycine 18:0  . It is also related to or classified as fatty amide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C=3C(O)=C(O)C(=C(O)C3)\C=C\C(C)C)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C=3C(O)=C(O)C(=C(O)C3)\C=C\C(C)C)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-[(E)-2-{2,3,5-trihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It has a role as an antioxidant, an antineoplastic agent, a plant metabolite and a tropomyosin-related kinase B receptor agonist. It is a monomethoxyflavone, a trihydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.


The molecule <smiles>S1C(N[C@@H](C1)C(O)=O)CCCCCCCCCCC</smiles> <smiles>S1C(N[C@@H](C1)C(O)=O)CCCCCCCCCCC</smiles> is 4-thiazolidinecarboxylic acid, 2-undecyl-, (4r)-. It is also related to or classified as L-alpha-amino acid  .


The molecule <smiles>C[C@@H]1CC(O[C@H](CC1)C(C)C)=O</smiles> <smiles>C[C@@H]1CC(O[C@H](CC1)C(C)C)=O</smiles> is A 7-isopropyl-4-methyloxepan-2-one that has 4S,7R configuration. Its functional parent is (+)-menthone . It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one  .


The molecule <smiles>[O-]C([O-])=O.[K+].[K+]</smiles> <smiles>[O-]C([O-])=O.[K+].[K+]</smiles> is A potassium salt that is the dipotassium salt of carbonic acid. It has the role of fertilizer . It has the role of catalyst . It has the role of flame retardant . It is also related to or classified as potassium salt , carbonate salt .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)O[C@H]2O[C@@H]([C@H]([C@@H]([C@@H]2OC)O)NC([C@H](CCO)O)=O)C)O)NC([C@H](CCO)O)=O)C</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)O[C@H]2O[C@@H]([C@H]([C@@H]([C@@H]2OC)O)NC([C@H](CCO)O)=O)C)O)NC([C@H](CCO)O)=O)C</smiles> is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has the role of epitope . Its functional parent is alpha-D-mannose . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>O[13C](=O)[13CH2][13CH2][13CH2]CCCCCCCCCCCC</smiles> <smiles>O[13C](=O)[13CH2][13CH2][13CH2]CCCCCCCCCCCC</smiles> is hexadecanoic acid-13C4.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC(C)C)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC(C)C)=C\CCCCCCCC</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-leucinate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-leucine derivative .


The molecule <smiles>CC(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the acetate salt of L-arginyl-L-glutamic acid. It is also related to or classified as organic molecular entity , acetate salt .


The molecule <smiles>COC(=O)C=C(C)OP(=O)(OC)OC</smiles> <smiles>COC(=O)C=C(C)OP(=O)(OC)OC</smiles> is mevinphos. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methyl 3-hydroxybut-2-enoate . It is also related to or classified as dialkyl phosphate , organophosphate insecticide .


The molecule <smiles>CCC(=O)CO</smiles> is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.


The molecule <smiles>NC(C(O)=O)c1ccc(O)cc1</smiles> <smiles>NC(C(O)=O)c1ccc(O)cc1</smiles> is A glycine molecule carrying a 4-hydroxyphenyl substituent. It has the role of bacterial metabolite . Its functional parent is glycine . It is also related to or classified as hydroxy-amino acid .


The molecule <smiles>C(\CCC=C(C)C)(=C/OC=O)/C</smiles> <smiles>C(\CCC=C(C)C)(=C/OC=O)/C</smiles> is A formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is also related to or classified as formate ester , olefinic compound .


The molecule <smiles>[Mn++].[O-]S([O-])(=O)=O</smiles> <smiles>[Mn++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate in which the metal component is manganese in the +2 oxidation state. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , metal sulfate .


The molecule <smiles>[C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)OC(=O)C)O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)OC(=O)C)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C12=CC=CC=C1OC(CC2=O)C=3C=CC(=CC3)OC</smiles> <smiles>C12=CC=CC=C1OC(CC2=O)C=3C=CC(=CC3)OC</smiles> is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position. It is also related to or classified as 4'-methoxyflavanones  .


The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)CC</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.


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


The molecule <smiles>C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O</smiles> <smiles>C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O</smiles> is conjugate base of (R)-S-lactoylglutathione. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O</smiles> is A hydrate that is the pentahydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)N)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)N)=C\CCCCCCCC</smiles> is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-glutaminate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>[Li+].CC(=O)[O-]</smiles> is an acetate salt comprising equal numbers of acetate and lithium ions. It is an organic lithium salt and an acetate salt. It contains an acetate.


The molecule <smiles>c1ccc2cc3ccccc3cc2c1</smiles> <smiles>c1ccc2cc3ccccc3cc2c1</smiles> is an ortho-fused tricyclic hydrocarbon comprising three fused benzene rings. It is also related to or classified as acene  . It is also related to or classified as ortho-fused tricyclic hydrocarbon , anthracenes .


The molecule <smiles>C(=CCCOC(=O)C)(C)C</smiles> <smiles>C(=CCCOC(=O)C)(C)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. Its functional parent is 4-methylpent-3-en-1-ol . It is also related to or classified as acetate ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>P(=O)([O-])([O-])O.[K+].[K+]</smiles> <smiles>P(=O)([O-])([O-])O.[K+].[K+]</smiles> is A potassium salt that is the dipotassium salt of phosphoric acid. It has the role of buffer . It is also related to or classified as inorganic phosphate , potassium salt .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC=C(O)C=C4)=C2)CC</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC=C(O)C=C4)=C2)CC</smiles> is 6-Hydroxykaempferol 3,6-dimethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)CC(C)CCC=C(C)C</smiles> <smiles>[H]C(=O)CC(C)CCC=C(C)C</smiles> is A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as aldehyde  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C12=CC=CC=C1OC(=CC2=O)C=3C=CC=C(C3)OC</smiles> <smiles>C12=CC=CC=C1OC(=CC2=O)C=3C=CC=C(C3)OC</smiles> is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has the role of plant metabolite . It is also related to or classified as 3'-methoxyflavones  .


The molecule <smiles>[13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3]</smiles> <smiles>[13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3]</smiles> is A (13)C-modified compound that is caffeine in which the carbon atoms of the three methyl groups at positions 1, 3 and 7 are replaced by (13)C isotopes. It is also related to or classified as (13)C-modified compound , oxopurine .


The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC</smiles> is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H]3O[C@]4(C[C@@H]3[C@@H]1CO4)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H]3O[C@]4(C[C@@H]3[C@@H]1CO4)C</smiles> is Ulosporin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)C=C)=C(C2C)C=C</smiles> <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)C=C)=C(C2C)C=C</smiles> is divinylchlorophyll a' is the C13(2)-epimer of divinylchlorophyll a. It is also related to or classified as chlorophyll  .