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


The molecule <smiles>CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1</smiles> <smiles>CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1</smiles> is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of drug allergen . It is also related to or classified as monocarboxylic acid , thiophenes , aromatic ketone .


The molecule <smiles>[Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> <smiles>[Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from  an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O</smiles> is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.


The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of L-talose. It is also related to or classified as L-talose  .


The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . Its functional parent is D-glyceric acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as macrocycle  .


The molecule <smiles>COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O</smiles> <smiles>COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O</smiles> is A dihydroisorhamnetin that has 2R,3R-configuration. It has the role of plant metabolite . It is also related to or classified as dihydroisorhamnetin  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as a mammalian metabolite and an antigen.


The molecule <smiles>C(CO)NCCO</smiles> is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of two thymidine residues and one deoxycytidine residue, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is rubiarbonol A .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-phytanoyl derivative of coenzyme A. Its functional parent is coenzyme A . Its functional parent is phytanic acid . It is a conjugate acid of phytanoyl-CoA(4-) . It is also related to or classified as multi-methyl-branched fatty acyl-CoA .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]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 N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,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-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has the role of leukotriene antagonist . It has the role of plant metabolite .  It is also related to or classified as N-acetyl-D-glucosaminide  . It is also related to or classified as monocarboxylic acid , triterpenoid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.


The molecule <smiles>CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCS(=O)(=O)[O-])CCCC(=O)O.[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).


The molecule <smiles>CN1CCN2C(C1)c1ccccc1Cc1cccnc21</smiles> <smiles>CN1CCN2C(C1)c1ccccc1Cc1cccnc21</smiles> is mirtazapine. It has the role of oneirogen . It has the role of anxiolytic drug . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It is also related to or classified as benzazepine  . It is also related to or classified as tetracyclic antidepressant .


The molecule <smiles>COc1cc2c(CCNC(C)=O)c[nH]c2cc1O</smiles> <smiles>COc1cc2c(CCNC(C)=O)c[nH]c2cc1O</smiles> is A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is melatonin . It is also related to or classified as acetamides , tryptamines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O</smiles> is A glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. Its functional parent is gluconapin(1-) . It is also related to or classified as hydroxy-alkenylglucosinolate .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4</smiles> is N-[(5S,6S,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C</smiles> <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C</smiles> is A terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as delta-lactone  . It is also related to or classified as monocarboxylic acid , terpene lactone , tricyclic triterpenoid .


The molecule <smiles>C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O</smiles> is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>[H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C</smiles> is Sphaeropsidin F. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC=O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA.


The molecule <smiles>NCCCC(N)C([O-])=O</smiles> <smiles>NCCCC(N)C([O-])=O</smiles> is ornithinate. Its functional parent is valerate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OC(CCCC(O)=O)C(O)=O</smiles> <smiles>OC(CCCC(O)=O)C(O)=O</smiles> is an adipic acid derivative having a 2-hydroxy substituent. Its functional parent is adipic acid . It is a conjugate acid of 2-hydroxyadipate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .


The molecule <smiles>[H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2</smiles> <smiles>[H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2</smiles> is A triterpenoid that is a nortriterpenoid isolated from Schisandra lancifolia and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diol  . It is also related to or classified as enol  . It is also related to or classified as triterpenoid  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ether , oxaspiro compound .


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,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl</smiles> is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.


The molecule <smiles>N[C@@H](CNC(=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CNC(=O)C(O)=O)C(O)=O</smiles> is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. Its functional parent is propionic acid . It is a conjugate acid of N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) . It is also related to or classified as N(beta)-acyl-L-2,3-diaminopropionic acid .


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).


The molecule <smiles>[H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C</smiles> is Sphaeropsidin E. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-38010. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O</smiles> is A tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , tetracyclic triterpenoid , oxaspiro compound .


The molecule <smiles>[H+].CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N</smiles> is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base.


The molecule <smiles>COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.


The molecule <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C</smiles> <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C</smiles> is Sphaeropsidin D. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>C1=CC(=CN=C1)C2=CC(=CC(=O)O2)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid.


The molecule <smiles>OC1C=CC=C(C1O)C(O)=O</smiles> <smiles>OC1C=CC=C(C1O)C(O)=O</smiles> is A cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoate . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC</smiles> <smiles>CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has the role of metabolite . It has the role of protease inhibitor .   It is also related to or classified as phenols  .  It is also related to or classified as enol ether  . It is also related to or classified as orthoquinones , organic heterotricyclic compound , isochromenes , cyclic acetal .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.


The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C</smiles> is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.


The molecule <smiles>C[C@@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O</smiles> is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.


The molecule <smiles>[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C</smiles> <smiles>[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C</smiles> is Sphaeropsidin C. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O</smiles> is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid.


The molecule <smiles>S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](C8)O)C)CC7)C)C)C</smiles> <smiles>S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](C8)O)C)CC7)C)C)C</smiles> is Urdamycin E.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O</smiles> is a purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from an inosine.


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


The molecule <smiles>CCC(C)\C=C(C)\C1=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c2C(OC)O1</smiles> <smiles>CCC(C)\C=C(C)\C1=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c2C(OC)O1</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has the role of metabolite . It has the role of protease inhibitor .   It is also related to or classified as phenols  .  It is also related to or classified as enol ether  . It is also related to or classified as orthoquinones , organic heterotricyclic compound , isochromenes , cyclic acetal .


The molecule <smiles>C(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N</smiles> is a tripeptide composed of three L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine.


The molecule <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(CC[C@]12O)C=C</smiles> <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(CC[C@]12O)C=C</smiles> is Sphaeropsidin A. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1</smiles> <smiles>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1</smiles> is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CC[C@H](CC(=O)[O-])C(=C)C)O</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is hexadecanoate . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as 3-methyl fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>C1[C@H]([C@H](N1C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O)C(=O)O)O</smiles> is a mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. It derives from a mugineic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is (8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc(cc1OC)[C@@H](CNC(=O)\C=C\c1ccccc1)OC(=O)\C=C\c1ccccc1</smiles> <smiles>COc1ccc(cc1OC)[C@@H](CNC(=O)\C=C\c1ccccc1)OC(=O)\C=C\c1ccccc1</smiles> is an  alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from  Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . Its functional parent is (S)-noradrenaline . Its functional parent is trans-cinnamic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  .  It is also related to or classified as enamide  . It is also related to or classified as cinnamate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.


The molecule <smiles>[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12</smiles> <smiles>[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12</smiles> is dihydrocamalexic acid. Its functional parent is camalexin .    It is also related to or classified as imidothioate  . It is also related to or classified as indoles , monocarboxylic acid , 1,3-thiazoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O</smiles> is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-).


The molecule <smiles>CC1(C)CC[C@@H](O)C2=C1C(=O)[C@H](O)[C@]1(O)C[C@](C)(CC[C@]21O)C=C</smiles> <smiles>CC1(C)CC[C@@H](O)C2=C1C(=O)[C@H](O)[C@]1(O)C[C@](C)(CC[C@]21O)C=C</smiles> is Smardaesidin G. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A gluconate having D-configuration. It has the role of metabolite . It has the role of human metabolite . It is also related to or classified as gluconate  .


The molecule <smiles>C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of a (S)-haloxyfop(1-). It is an enantiomer of a haloxyfop-P.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=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]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=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]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It has the role of mouse metabolite . It has the role of human metabolite .   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H](CC3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.


The molecule <smiles>[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is a conjugate acid of 3,8-dioxooct-5-enoyl-CoA(4-) . It is also related to or classified as aldehyde  . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])[O-])O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an adenosine 3',5'-bismonophosphate.


The molecule <smiles>C1=CC=C(C=C1)C(C=2C=CC3=C(C2)NC(=N3)\N=C(\C4=CSC(C5CCN(CC5)C=6C7=C(C=CS7)N=CN6)=N4)/O)=O</smiles> <smiles>C1=CC=C(C=C1)C(C=2C=CC3=C(C2)NC(=N3)\N=C(\C4=CSC(C5CCN(CC5)C=6C7=C(C=CS7)N=CN6)=N4)/O)=O</smiles> is SC75741. It has the role of NF-kappaB inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has the role of plant metabolite . It is a conjugate acid of icosanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>[H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C=C(CC1=CC2=C(C=C1)OCO2)C(=C)CC3=C(C=C(C=C3)O)O</smiles> is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.


The molecule <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(OCCCCC(O)=O)C=C23)=CC(O)=C1</smiles> <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(OCCCCC(O)=O)C=C23)=CC(O)=C1</smiles> is an alternariol hapten that is one of two regioisomeric haptens of the mycotoxin alternariol in which the five-atom carboxylated aliphatic spacer arm is located through the hydroxy group at C-9. It has the role of hapten . Its functional parent is alternariol . It is also related to or classified as alternariol hapten  . It is also related to or classified as monocarboxylic acid , benzochromenone .


The molecule <smiles>[H]C(CC(O)=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(CC(O)=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of 3-oxo-5,6-dehydrosuberyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid.


The molecule <smiles>CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCC(=O)OC)O.[Cl-]</smiles> is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.


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)\C=C1\CC=CC=CO1</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)\C=C1\CC=CC=CO1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(=C)CC[C@H](O)C1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(=C)CC[C@H](O)C1(C)C</smiles> is A triterpenoid that is (1S)-2,2-dimethyl-4-methylidenecyclohexanol which is substituted at position 3 by a (6E,10E,14E)-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraen-17-yl group. It was the first monocyclic triterpenoid found in nature and originally isolated from Achillea odorata. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as monocyclic compound , olefinic compound .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d43:1)  . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as ceramide  .


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)\C=C1\CC=CC=CO1</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)\C=C1\CC=CC=CO1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of 2-oxepin-2(3H)-ylideneacetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O</smiles> is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+).


The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as dihydroceramide  . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  .


The molecule <smiles>N/C=C(\C(OO)=O)/C</smiles> <smiles>N/C=C(\C(OO)=O)/C</smiles> is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is (Z)-3-amino-2-methylacrylic acid . It is also related to or classified as primary amino compound , peroxy acid .


The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)N</smiles> is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid.


The molecule <smiles>N(C(N)=O)/C=C(\C(OO)=O)/C</smiles> <smiles>N(C(N)=O)/C=C(\C(OO)=O)/C</smiles> is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is methacrylic acid . It is also related to or classified as ureas , peroxy acid .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d41:1)  . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as ceramide  .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3.  It is also related to or classified as phenols  . It is also related to or classified as seco-androstane , cyclic ketone .


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic.


The molecule <smiles>[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)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> <smiles>[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)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as maltose 6'-phosphate(2-)  .


The molecule <smiles>O1C[C@@H](N(C(=O)[C@@H](N=[N+]=[N-])CCCCCC[C@H]2N=C(OCC)[C@@H](N=C2OCC)C(C)C)C1=O)C(C)C</smiles> <smiles>O1C[C@@H](N(C(=O)[C@@H](N=[N+]=[N-])CCCCCC[C@H]2N=C(OCC)[C@@H](N=C2OCC)C(C)C)C1=O)C(C)C</smiles> is (4S)-3-{(2S)-2-Azido-8-[(2R,5S)-3,6-diethoxy-5-isopropyl-2,5-dihydro-2-pyrazinyl]octanoyl}-4-isopropyl-1,3-oxazolidin-2-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2</smiles> is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. Its functional parent is pentalenene .  It is also related to or classified as enal  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1(COC(N1C(=O)N2C=CN=C2)(C)CCCC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes.


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2</smiles> is A tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. Its functional parent is pentalenene . It is also related to or classified as primary alcohol  . It is also related to or classified as sesquiterpenoid .


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](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O)O)O)N</smiles> is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-).


The molecule <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine N. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[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](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>Cl[Pt]Cl</smiles> is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.


The molecule <smiles>C=1C=C(C(=O)[H])NC1CO</smiles> <smiles>C=1C=C(C(=O)[H])NC1CO</smiles> is A pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has the role of hapten . It is also related to or classified as aldehyde  .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as pyrroles .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[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](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc  .


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


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


The molecule <smiles>C[NH2+]CCCC=O</smiles> <smiles>C[NH2+]CCCC=O</smiles> is 4-methylammoniobutanal. Its functional parent is butanal . It is a conjugate acid of 4-Methylaminobutanal . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F</smiles> <smiles>Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F</smiles> is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome . Its functional parent is pacific blue . It is also related to or classified as organofluorine compound  .  It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine O. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)C(=O)CCCC(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)C(=O)CCCC(=O)c1ccccc1</smiles> is conjugate acid of 2,6-dioxo-6-phenylhexanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O</smiles> <smiles>OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O</smiles> is A hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , hydroxycoumarin .


The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O</smiles> is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C(CCCCO)CCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.


The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . It is also related to or classified as dihydroceramide  .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d42:1)  . It is also related to or classified as ceramide  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.


The molecule <smiles>[1H]</smiles> <smiles>[1H]</smiles> is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It is also related to or classified as hydrogen atom  .


The molecule <smiles>[3H+]</smiles> <smiles>[3H+]</smiles> is nucleus of the (3)H atom. It is also related to or classified as hydron  .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O</smiles> is A dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-tyrosine . It is a conjugate acid of gamma-Glu-Tyr(1-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as phenols  .  It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , primary amino compound .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(OC5=O)(CO)O)C)C)(C)C</smiles> is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.


The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl</smiles> <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl</smiles> is nisoxetine hydrochloride. It has the role of adrenergic uptake inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(=O)C(C(=O)O)N</smiles> is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.


The molecule <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1</smiles> <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1</smiles> is an alternariol hapten that is one of two regioisomeric haptens of the mycotoxin alternariol in which the five-atom carboxylated aliphatic spacer arm is located through the hydroxy group at C-3. It has the role of hapten . Its functional parent is alternariol . It is also related to or classified as alternariol hapten  . It is also related to or classified as monocarboxylic acid , benzochromenone .


The molecule <smiles>C[C@@H](CC(=O)CC(=O)O)N</smiles> is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.


The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as ceramide  .


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCN[C@H]1CCc2nc(N)sc2C1</smiles> <smiles>CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has the role of antiparkinson drug . It has the role of radical scavenger . It has the role of dopamine agonist . It has the role of antidyskinesia agent . It is also related to or classified as diamine  . It is also related to or classified as benzothiazoles .


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C</smiles> is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.


The molecule <smiles>C(\[H])(=C(\[H])/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)/C(N3CC(C3)(F)F)=O</smiles> <smiles>C(\[H])(=C(\[H])/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)/C(N3CC(C3)(F)F)=O</smiles> is KPT-276. It has the role of exportin 1 inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1([C@H]2CC[C@H](C2)C1=C)C</smiles> is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41</smiles> is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.


The molecule <smiles>[2H+]</smiles> <smiles>[2H+]</smiles> is nucleus of the (2)H atom. It is also related to or classified as hydron  .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.


The molecule <smiles>N[C@H](C[S])C(O)=O</smiles> <smiles>N[C@H](C[S])C(O)=O</smiles> is A cysteinyl radical derived from D-cysteine. It has the role of fundamental metabolite . Its functional parent is D-cysteine . It is also related to or classified as cysteinyl radical  . It is also related to or classified as D-amino acid radical .


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


The molecule <smiles>CO/N=C/C(C(/C(=N\\OC)/C(CO)O)O)O</smiles> is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.


The molecule <smiles>S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C</smiles> <smiles>S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C</smiles> is 11-hydroxy-N-desmethyl 12-keto pretubulysin D. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1CC(C)(C)N(C2=CC=CC=C12)C(CN3C(C4=CC=CC=C4C3=O)=O)=O</smiles> <smiles>CC1CC(C)(C)N(C2=CC=CC=C12)C(CN3C(C4=CC=CC=C4C3=O)=O)=O</smiles> is ML-SA1. It has the role of TRP channel modulator . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is a conjugate acid of neurosporaxanthin(1-) . It is also related to or classified as monocarboxylic acid , apo carotenoid C35 terpenoid .


The molecule <smiles>OS</smiles> is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O</smiles> is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as L-alanyl ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1</smiles> <smiles>O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1</smiles> is N,N-Dihexylnicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> <smiles>[H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> is an organic cation that is the conjugate acid of (2R,3S)-EHNA. It is a conjugate acid of (2R,3S)-EHNA . It is also related to or classified as organic cation .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.


The molecule <smiles>OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-) . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1CO)(C(=O)O)O)O</smiles> is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.


The molecule <smiles>C(=C(\\C=O)/Cl)\\C=C(/C(=O)O)\\N</smiles> is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion.


The molecule <smiles>[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCCCCCCCC(CCC(=O)O)O</smiles> is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.


The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is docosanoic acid . It is also related to or classified as dihydroceramide  .


The molecule <smiles>O=C1C=CC(=O)c2ccccc12</smiles> <smiles>O=C1C=CC(=O)c2ccccc12</smiles> is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-]</smiles> <smiles>O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-]</smiles> is A tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has the role of sialyltransferase inhibitor . Its functional parent is soyasapogenol B . It is a conjugate acid of soyasaponin I(1-) . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , carbohydrate acid derivative , trisaccharide derivative .


The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)[O-])O)O)O.[Na+]</smiles> is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O</smiles> is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).


The molecule <smiles>C(CCCCCCCC)CCC(OC[C@H](COP([O-])(=O)[O-])O)=O</smiles> <smiles>C(CCCCCCCC)CCC(OC[C@H](COP([O-])(=O)[O-])O)=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)(O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCCNC(=N)N)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCCNC(=N)N)[C@H]3O</smiles> is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-arginine ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as oleoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>[2H]</smiles> <smiles>[2H]</smiles> is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It is also related to or classified as hydrogen atom  .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O</smiles> is glycochenodeoxycholic acid 7-sulfate. Its functional parent is cholic acid . It is a conjugate acid of glycochenodeoxycholic acid sulfate anion . It is a conjugate acid of glycochenodeoxycholate 7-sulfate(2-) . It is also related to or classified as sulfooxy steroid .


The molecule <smiles>O(C[C@H](COP(=O)([O-])[O-])O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O(C[C@H](COP(=O)([O-])[O-])O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).


The molecule <smiles>[O-]P(=O)(OC[C@@H](COC(=O)CCCCCCCCCCCCC)O)[O-]</smiles> <smiles>[O-]P(=O)(OC[C@@H](COC(=O)CCCCCCCCCCCCC)O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>CCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid.


The molecule <smiles>CCN(CCO)CCCl</smiles> is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.


The molecule <smiles>OCl</smiles> is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O</smiles> is A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3. It is also related to or classified as beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-)  .


The molecule <smiles>C1C[C@H](N2[C@@H]1CC2=O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid.


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is docosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as ceramide  .


The molecule <smiles>CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C[C@@H](C(=C)C=C)O</smiles> is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.


The molecule <smiles>CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-)  .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]3([C@H]1CC[C@]3(CC2(C)C)C)O</smiles> is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.


The molecule <smiles>[H]C(=O)C(\CC)=C/CCC</smiles> <smiles>[H]C(=O)C(\CC)=C/CCC</smiles> is A 2-ethyl-2-hexenal in which the double bond adopts a cis-configuration. It is also related to or classified as 2-ethyl-2-hexenal  .


The molecule <smiles>OC(=O)[C@@H]1CCCN1</smiles> <smiles>OC(=O)[C@@H]1CCCN1</smiles> is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has the role of compatible osmolytes . It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of algal metabolite . It is a conjugate acid of L-prolinate .  It is also related to or classified as proline  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as glutamine family amino acid , proteinogenic amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide(2-)  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)O)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.


The molecule <smiles>C([C@@H](C=O)O)S(=O)(=O)O</smiles> is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-)  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C(=O)C=C34</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.


The molecule <smiles>OC(=O)c1ccc(cc1)C([O-])=O</smiles> <smiles>OC(=O)c1ccc(cc1)C([O-])=O</smiles> is terephthalate(1-). It is a conjugate acid of terephthalate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> is Quercetin 3-glucosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-)  .


The molecule <smiles>C(CC(=O)NP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate.


The molecule <smiles>CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has a role as a human xenobiotic metabolite, a human urinary metabolite, a mutagen, a carcinogenic agent, a genotoxin and a rat metabolite. It is an imidazoquinoxaline and a hydroxylamine. It derives from a MeIQx.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)(1-)  .


The molecule <smiles>C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).


The molecule <smiles>CN1C=NC=C1[C@](COC=2C=CC(=CC2C3=CC=C(C=C3)OC(F)(F)F)C#N)(C4=CC=C(C=C4)C#N)O</smiles> <smiles>CN1C=NC=C1[C@](COC=2C=CC(=CC2C3=CC=C(C=C3)OC(F)(F)F)C#N)(C4=CC=C(C=C4)C#N)O</smiles> is ABT-100. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]OP([O-])[O-]</smiles> <smiles>[H]OP([O-])[O-]</smiles> is A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a conjugate acid of phosphite(3-) . It is also related to or classified as phosphite ion , divalent inorganic anion .


The molecule <smiles>C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus and Tillandsia. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O)O</smiles> is an amino disaccharide in which D-GlcNAc is linked beta(1->3) to L-fucose which has alpha-configuration at its anomeric centre. It is also related to or classified as amino disaccharide .


The molecule <smiles>CC(=C/C=C/C1(CCN=C(N1)N)C)C</smiles> is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)OC5CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)OC5CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> is Shearinine P. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-)  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP.


The molecule <smiles>CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N</smiles> is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as mannosylinositol phosphorylceramide(1-)  .