The molecule <smiles>Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> <smiles>Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has the role of mucolytic . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.


The molecule <smiles>[O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O</smiles> <smiles>[O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O</smiles> is (S)-2-benzylsuccinate. It is also related to or classified as 2-benzylsuccinate(2-)  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-threonine and L-serine residues. It has the role of metabolite . Its functional parent is L-threonine . Its functional parent is L-serine . It is also related to or classified as dipeptide  .


The molecule <smiles>C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2</smiles> <smiles>C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has the role of Brassica napus metabolite . Its functional parent is 2-oxindole-3-acetic acid . It is also related to or classified as N-acyl-L-aspartic acid  . It is also related to or classified as oxindoles .


The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1C(C)C</smiles> <smiles>O=C1N2C(CCC2)C(=O)NC1C(C)C</smiles> is Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H+].C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.[Cl-]</smiles> is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC\C=C\CCCCCCCCCC(=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=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is trans-11-tetradecenoic acid . It is a conjugate acid of trans-tetradec-11-enoyl-CoA(4-) .  It is also related to or classified as Delta(11)-fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>[O-]I(=O)(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of periodic acid. It is a monovalent inorganic anion and an iodine oxoanion. It is a conjugate base of a periodic acid.


The molecule <smiles>C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N</smiles> <smiles>C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N</smiles> is major microspecies at pH 7.3. It is also related to or classified as aminophenol  . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of asnovolin I resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


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


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)c1ccccc1</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)c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. Its functional parent is coenzyme A . It is a conjugate acid of cinnamoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate base of a N-hexadecanoylsphingosine 1-phosphate.


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OC)=O)C)C=C2</smiles> is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. Its functional parent is 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid . It is also related to or classified as methyl ester  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', methoxy groups at positions 5 and 7 and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.


The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl</smiles> is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It derives from a biphenyl-2,3-diol.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2</smiles> is 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol. It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as androstanoid , fluorinated steroid .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)[NH3+])C(=O)[O-]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Pro. Major species at pH 7.3. It is a tautomer of a His-Pro.


The molecule <smiles>Oc1ccc(CC([O-])=O)cc1</smiles> <smiles>Oc1ccc(CC([O-])=O)cc1</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(OC)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(OC)C2)CO</smiles> is Pinostrobin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>Cl.C=1C=CC(=CC1)C2=CCN(C)CC2</smiles> <smiles>Cl.C=1C=CC(=CC1)C2=CCN(C)CC2</smiles> is MPTP hydrochloride. It has the role of neurotoxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Petunidin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)CCC3=CC=CC=C3)OC(=O)C)C4=CC=C(C=C4)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.


The molecule <smiles>C(c1ccccc1)c1ccccc1</smiles> <smiles>C(c1ccccc1)c1ccccc1</smiles> is A diarylmethane that is methane substituted by two phenyl groups. It is also related to or classified as diarylmethane .


The molecule <smiles>CCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.


The molecule <smiles>C1N(CCOC1)[C@H]2C(=O)C[C@@H]([C@@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.C1N(CCOC1)[C@H]2C(=O)C[C@@H]([C@@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of (1R,2R,5S)-AH23848. It contains a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848 hemicalcium salt.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. Its functional parent is oscr#25 . It is a conjugate acid of oscr#25-CoA(4-) . It is also related to or classified as acyl-CoA  .


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=C\C=C\c1ccc2OCOc2c1</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=C\C=C\c1ccc2OCOc2c1</smiles> is (E,E)-piperonyl-CoA. Its functional parent is coenzyme A . Its functional parent is (E,E)-piperic acid . It is a conjugate acid of (E,E)-piperonyl-CoA(4-) . It is also related to or classified as benzodioxoles , unsaturated fatty acyl-CoA .


The molecule <smiles>C(CO)/C=C/CC(=O)O</smiles> is a medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. It is a medium-chain fatty acid, a straight-chain fatty acid, a hydroxy monounsaturated fatty acid and a homoallylic alcohol. It derives from a 3-hexenoic acid.


The molecule <smiles>CCCCOc1ccc(CC(=O)NO)cc1</smiles> <smiles>CCCCOc1ccc(CC(=O)NO)cc1</smiles> is A hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It is also related to or classified as hydroxamic acid , aromatic ether .


The molecule <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3S)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C1(OC(OCCCN)(C(=O)O)CC(O)C1OC2(OC([H])(C(O)C(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)C2)C(OC4OC(CO)C(O)C(O)C4N)CO)C(=O)O)C(O)CO</smiles> <smiles>[H]C1(OC(OCCCN)(C(=O)O)CC(O)C1OC2(OC([H])(C(O)C(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)C2)C(OC4OC(CO)C(O)C(O)C4N)CO)C(=O)O)C(O)CO</smiles> is A branched amino tetrasaccharide comprised of a trisaccharide chain of 2-acetamido-2-deoxy-alpha-D-glucopyranuronic acid, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid and 3-aminopropyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid residues linked sequentially (1->4) and (2->5). A 2-amino-2-deoxy-beta-D-glucopyranose residue is also linked (1->7) to the 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid residue. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H](C[C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.


The molecule <smiles>C(C(=O)N)[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(N[C@H](C(N3[C@@H](CCC3)C(=O)N4[C@@H](CCC4)C(=O)N5[C@@H](CCC5)C(=O)N[C@H](C(=O)O)CO)=O)C(O)C)=O)CCCNC(=N)N)=O)C(O)C)=O)C(C)C)=O)C(CC)C)=O)=O)CCCCN)=O)CC=6C=CC=CC6)=O)CC=7C=CC=CC7)=O)CC=8N=CNC8)=O)C(C)C)=O)C(C)C)CCC1)N</smiles> <smiles>C(C(=O)N)[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(N[C@H](C(N3[C@@H](CCC3)C(=O)N4[C@@H](CCC4)C(=O)N5[C@@H](CCC5)C(=O)N[C@H](C(=O)O)CO)=O)C(O)C)=O)CCCNC(=N)N)=O)C(O)C)=O)C(C)C)=O)C(CC)C)=O)=O)CCCCN)=O)CC=6C=CC=CC6)=O)CC=7C=CC=CC7)=O)CC=8N=CNC8)=O)C(C)C)=O)C(C)C)CCC1)N</smiles> is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CCCC(=O)O)OO)O</smiles> <smiles>C(CC)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CCCC(=O)O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has the role of human xenobiotic metabolite . It is a conjugate acid of (5S)-hydroperoxy-18-hydroxy-EPE(1-) . It is also related to or classified as hydroperoxy(hydroxy)icosapentaenoic acid .


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6S5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-1(4+).


The molecule <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-). Its functional parent is 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol(1-)  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)CCCCCCCC(C)CCCCCCCCCC</smiles> is a phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl residue at the 2-position and a linear pentamannoside at position 6 of the inositol ring. It has a role as an antigen.


The molecule <smiles>IC1=CC(OC2=CC=C(C[C@H]([NH3+])C([O-])=O)C=C2)=CC=C1O</smiles> <smiles>IC1=CC(OC2=CC=C(C[C@H]([NH3+])C([O-])=O)C=C2)=CC=C1O</smiles> is major microspecies at pH 7.3. Its functional parent is 3',5'-diiodo-L-thyronine . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> is (-)-Oryzanaphthopyran B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](O)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](O)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)c1ccccc1F</smiles> <smiles>[O-]C(=O)c1ccccc1F</smiles> is 2-fluorobenzoate.  It is also related to or classified as 2-halobenzoate  . It is also related to or classified as fluorobenzoate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)O</smiles> is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-).


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\C(O)=O</smiles> is A retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has the role of antineoplastic agent . It has the role of keratolytic drug . It has the role of teratogenic agent . It is a conjugate acid of 13-cis-retinoate . It is also related to or classified as retinoic acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3</smiles> is the simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4. It derives from a hydride of a flavan.


The molecule <smiles>CC1(C(OC(O1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C</smiles> is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane.


The molecule <smiles>CCNC(N)=S</smiles> <smiles>CCNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an ethyl group. Its functional parent is thiourea . It is also related to or classified as thioureas .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(C[NH3+])C=O</smiles> is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 3-aminopropanal.


The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(O)=O</smiles> <smiles>NC[C@H]1CC[C@@H](CC1)C(O)=O</smiles> is tranexamic acid. It has the role of antifibrinolytic drug . It has the role of hematologic agent . Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->4)-alpha-D-Manp . Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as mannotriose .


The molecule <smiles>C([O-])(=O)/C=C/C=1C=CC(C(C1)=[N+]=N)=O</smiles> <smiles>C([O-])(=O)/C=C/C=1C=CC(C(C1)=[N+]=N)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as diazo compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II dizwitterion.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. Its functional parent is oscr#24 . It is a conjugate acid of oscr#24-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid.


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


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.


The molecule <smiles>O(C1C(OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> <smiles>O(C1C(OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> is Loquatoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has the role of xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is pivalic acid . It is a conjugate acid of pivaloyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>COC1=CC2=C(C=C1)N=C3[C@@H]4CCCN4C(=O)C5=CC=CC=C5N3C2=O</smiles> is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.


The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)CC=3C4=C(C=CC=C4)NC3)C(O)(C)C5C1=CC(C)(C)C5</smiles> <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)CC=3C4=C(C=CC=C4)NC3)C(O)(C)C5C1=CC(C)(C)C5</smiles> is Stereumamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(CS)C(=O)[O-])S</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-mercapto-2-mercaptomethylpropanoic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has the role of human xenobiotic metabolite . It is a conjugate acid of 18-HEPE(1-) . It is also related to or classified as HEPE .


The molecule <smiles>CC[NH+](CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone.


The molecule <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is an organic anion that is the conjugate base of novobiocin. It is also related to or classified as organic anion .


The molecule <smiles>O=C1C(=C[C@@H](O)[C@@H]([C@H]1OC(=O)C2=CC(O)=CC=C2)O)CO</smiles> <smiles>O=C1C(=C[C@@H](O)[C@@H]([C@H]1OC(=O)C2=CC(O)=CC=C2)O)CO</smiles> is Nigrospoxydon C. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>NC(=O)N[C@@H]1NC(=O)NC1=O</smiles> <smiles>NC(=O)N[C@@H]1NC(=O)NC1=O</smiles> is an optically active form of allantoin having (R)-(-)-configuration. It has the role of mouse metabolite . It is also related to or classified as allantoin  .


The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N</smiles> is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It derives from an adenosine.


The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> is (-)-Oryzanaphthopyran A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> is Genistein 7-O-(2-p-coumaroylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O1[C@H]2C=Cc3ccccc3[C@@H]12</smiles> <smiles>O1[C@H]2C=Cc3ccccc3[C@@H]12</smiles> is A naphthalene 1,2-oxide (the 1R,2S-stereoisomer). It has the role of mouse metabolite . It is also related to or classified as naphthalene 1,2-oxide  .


The molecule <smiles>CC(=O)O[Pb]OC(=O)C</smiles> is a lead coordination entity in which a central lead(2+) atom is coordinated to two acetate ions. It has a role as an insecticide. It contains a lead(2+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


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=C\c1ccccc1</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=C\c1ccccc1</smiles> is tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as isobutryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isobutyrylglycinate.


The molecule <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/[C@H]3[C@@]4(C=C([C@H](C)[C@]5([C@H]([C@@H]3C(=C5)C)C(=C4)C)C)C)C)=O</smiles> <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/[C@H]3[C@@]4(C=C([C@H](C)[C@]5([C@H]([C@@H]3C(=C5)C)C(=C4)C)C)C)C)=O</smiles> is PF1018. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>C[C@@H](O)CN</smiles> <smiles>C[C@@H](O)CN</smiles> is A 1-aminopropan-2-ol that has R-configuration. It is also related to or classified as 1-aminopropan-2-ol  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Terniflorin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F.


The molecule <smiles>O.OP(O)(O)=O.C1CNCCN1</smiles> <smiles>O.OP(O)(O)=O.C1CNCCN1</smiles> is piperazine phosphate. It is also related to or classified as organoammonium phosphate , piperazinium salt .


The molecule <smiles>C(C1=CC=CC=C1)(C2=CC=CC=C2)O</smiles> <smiles>C(C1=CC=CC=C1)(C2=CC=CC=C2)O</smiles> is A secondary alcohol that is  diphenylmethane which carries a hydroxy group at position 1. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>O1[C@]23[C@]4([C@@]5(C([C@@]2([C@@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]5(C([C@@]2([C@@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> is (1R,2R,5S,8S,10R,11S,12S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O</smiles> is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid.


The molecule <smiles>[Na+].O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC([O-])=O)C)[H])[H])C.O</smiles> <smiles>[Na+].O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC([O-])=O)C)[H])[H])C.O</smiles> is Glycocholic acid sodium salt hydrate. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. Its functional parent is oscr#23 . It is a conjugate acid of oscr#23-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a dotriacontane.


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is (2R,3R)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OC</smiles> <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OC</smiles> is Chikusetsusaponin-IV methyl ester. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of a (R)-laudanine. It is an enantiomer of a (S)-laudanine(1+).


The molecule <smiles>[H]C(=C(Br)C=O)C=1C=CC=CC1</smiles> <smiles>[H]C(=C(Br)C=O)C=1C=CC=CC1</smiles> is alpha-bromocinnamaldehyde. It has the role of antimicrobial drug . It is also related to or classified as organic molecular entity .


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


The molecule <smiles>O=C(N1[C@@H](NC(=O)/C=C/C2=CC=CC=C2)CCC1)/C=C/C3=CC=CC=C3</smiles> <smiles>O=C(N1[C@@H](NC(=O)/C=C/C2=CC=CC=C2)CCC1)/C=C/C3=CC=CC=C3</smiles> is N-(1-cinnamoylpyrrolidin-2-yl)cinnamamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,20R)-20-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an ascr#37(1-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)N(C)C)O</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the ketone function on the trisaccharide fragment has undergone 2,3-dehydrogenation to afford the corresponding enone. It has a role as an antimicrobial agent and a metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a tertiary alcohol, a trisaccharide derivative, an enone, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y zwitterion.


The molecule <smiles>CS(=O)CCCCCCCN</smiles> is a primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a primary amino compound.


The molecule <smiles>O1[C@@H](OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Genistein 5-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C(CCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO)CC</smiles> <smiles>C(CCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO)CC</smiles> is 15-HPETrE(1-). Its functional parent is all-cis-icosa-8,11,14-trienoate . It is also related to or classified as hydroperoxyicosatrienoate .


The molecule <smiles>FC1=CN(C(=O)NCCCCC(O)C)C(=O)NC1=O</smiles> <smiles>FC1=CN(C(=O)NCCCCC(O)C)C(=O)NC1=O</smiles> is Hhcfu. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O</smiles> is Genistein 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.


The molecule <smiles>N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the D-enantiomer of tryptophanate. It has the role of bacterial metabolite . It is also related to or classified as tryptophanate  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC.OC(=O)/C=C/C(O)=O</smiles> <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC.OC(=O)/C=C/C(O)=O</smiles> is Tiamulin fumarate. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O)O</smiles> is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O</smiles> is (N(omega)-L-arginino)succinic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of (N(omega)-L-arginino)succinate(1-) . It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>C(CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from an ethanolamine and a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp.


The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O</smiles> is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is a conjugate acid of (9R,13R)-12-oxophytodienoate . It is also related to or classified as oxo carboxylic acid , carbocyclic fatty acid , olefinic fatty acid .


The molecule <smiles>[O-]OP([O-])([O-])=O</smiles> <smiles>[O-]OP([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is also related to or classified as phosphorus oxoanion , trivalent inorganic anion .


The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS(O)(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS(O)(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is A cyclosporin A derivative that is cyclosporin A  in which the hydroxy group at the MeBmt (butenylmethylthreonine) amino acid is replaced by a sulfooxy group. It is a conjugate acid of cyclosporin A sulfate . It is also related to or classified as cyclosporin A derivative , organic sulfate .


The molecule <smiles>C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.Cl.[Cl-]</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1</smiles> <smiles>COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1</smiles> is A phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CC(=C)C</smiles> is an alkene that is prop-1-ene substituted by a methyl group at position 2. It is an alkene and a gas molecular entity.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. Its functional parent is oscr#22 . It is a conjugate acid of oscr#22-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F</smiles> is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)C/C=C(/CO)\C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)C/C=C(/CO)\C)O</smiles> is 11-hydroxynovobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>OC(=O)C1=CC=CO1</smiles> <smiles>OC(=O)C1=CC=CO1</smiles> is A furoic acid having the carboxylic acid group located at position 2. It has the role of inhibitor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2-furoate . It is also related to or classified as furoic acid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> is Aromadendrin 4'-methyl ether 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C/C(=O)O)\\[O-]</smiles> is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-muconic acid.


The molecule <smiles>CCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.


The molecule <smiles>COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is also related to or classified as methyl ester  . It is also related to or classified as uridines .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NC[C@@H](C2=CC=C(C=C2)O)O)O</smiles> is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, a plant metabolite and an antitubercular agent. It is a member of cinnamamides, a member of phenols, a monomethoxybenzene and a secondary carboxamide. It derives from a (R)-octopamine and a ferulic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a member of chalcones, a polyphenol and an aromatic ether. It derives from a hydride of a trans-chalcone.


The molecule <smiles>Cl.CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> <smiles>Cl.CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> is A hydrochloride obtained by reaction of garomefrine with one equivalent of hydrochloric acid. It is a alpha1A adrenoreceptor agonist which was being developed for the treatment of urinary incontinence (now discontinued). It has the role of alpha-adrenergic agonist . It has the role of nasal decongestant . It is also related to or classified as hydrochloride .


The molecule <smiles>[O-]C(=O)C1CCCC(=N1)C([O-])=O</smiles> <smiles>[O-]C(=O)C1CCCC(=N1)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. Its functional parent is dipicolinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O(C(=O)C1=C(O)C=CC(O)=C1)C</smiles> <smiles>O(C(=O)C1=C(O)C=CC(O)=C1)C</smiles> is Methyl 2,5-dihydroxybenzoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C</smiles> is a tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of pyrrolidin-2-ones, a tert-butyl ester, an ethyl ester, an enoate ester and a secondary carboxamide.


The molecule <smiles>[Na+].[O-]c1ccccc1</smiles> <smiles>[Na+].[O-]c1ccccc1</smiles> is sodium phenolate. It has the role of disinfectant . It is also related to or classified as phenolate  .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.


The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate base of an isophthalic acid. It is a conjugate acid of an isophthalate(2-).


The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid and a tricyclic triterpenoid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O</smiles> <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O</smiles> is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with  imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has the role of xenobiotic . It has the role of protease inhibitor . It has the role of EC 3.4.13.19 (membrane dipeptidase) inhibitor . It has the role of environmental contaminant . It is a conjugate acid of cilastatin(1-) . It is also related to or classified as organic sulfide  . It is also related to or classified as carboxamide  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>C1=CC=C(C=C1)CCN2C(=O)C(=O)NC2=O</smiles> is an imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has a role as a metabolite. It derives from a parabanic acid.


The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Apigenin 7-[galactosyl-(1->4)-mannoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cl.O=S(=O)(F)C1=CC=C(C=C1)CCN</smiles> <smiles>Cl.O=S(=O)(F)C1=CC=C(C=C1)CCN</smiles> is 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride. It has the role of serine protease inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4R,7R,8S)-5-[cyclobutyl(oxo)methyl]-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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).


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


The molecule <smiles>[H]C(=C([H])C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C(OC)C(O)=C1</smiles> <smiles>[H]C(=C([H])C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C(OC)C(O)=C1</smiles> is A stilbenoid that is rhapontigenin substituted at position 3 by a beta-D-glucosyl group. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxybenzene , polyphenol , stilbenoid , monosaccharide derivative .


The molecule <smiles>O1C2=C(C(O)=C3C(C(C=4C=5C(=C(O)C6=C(OC(CC6=O)C)C5)C(O)=CC4O)=C(O)C=C3O)=C2)C(=O)CC1C</smiles> <smiles>O1C2=C(C(O)=C3C(C(C=4C=5C(=C(O)C6=C(OC(CC6=O)C)C5)C(O)=CC4O)=C(O)C=C3O)=C2)C(=O)CC1C</smiles> is Cephalochromin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OCCN)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.


The molecule <smiles>C[C@@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3=C)C)C)C4CO4</smiles> is a tricyclic diterpenoid that is dolabradiene in which vinyl substituent has undergone oxidation to give the corresponding epoxide. It is an epoxide, an olefinic compound and a tricyclic diterpenoid. It derives from a dolabradiene.


The molecule <smiles>CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having octanoyl as the acyl substituent. It has the role of metabolite .  It is also related to or classified as octanoate ester  . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. Its functional parent is oscr#21 . It is a conjugate acid of oscr#21-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O</smiles> is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)CO)=C4)C=C2)CO)C6OCC(O)(C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)CO)=C4)C=C2)CO)C6OCC(O)(C6O)CO</smiles> is Glucoliquiritin apioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is also related to or classified as O-octanoylcarnitine  . It is also related to or classified as O-acyl-D-carnitine  .


The molecule <smiles>OC1=C(O)C=C(CC[NH3+])C=C1O</smiles> <smiles>OC1=C(O)C=C(CC[NH3+])C=C1O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of 5-Hydroxydopamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCN2[C@@H]1C(=O)N([C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C)CC5=CC=CC=C5)(C)C)CC(C)C)C</smiles> is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])[H])O)C</smiles> <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])[H])O)C</smiles> is A steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is bufanolide . It is also related to or classified as epoxy steroid , steroid lactone .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])N</smiles> is a dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a glutamate(1-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C[C@@H](C1=CC=C(C=C1)C[C@H]2CCC[C@@H]2O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen.


The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C</smiles> is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol.


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as methyl D-glucoside  .


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> is the D-enantiomer of 3-methylphenylalanine. It is also related to or classified as 3-methylphenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Didymin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(O)(CO)C([H])(O)C([H])(O)C1([H])SCC([H])(N1)C(=O)O</smiles> <smiles>[H]C(O)(CO)C([H])(O)C([H])(O)C1([H])SCC([H])(N1)C(=O)O</smiles> is D-ribose-L-cysteine. It has the role of antioxidant . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O</smiles> is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate acid of a fondaparinux(10-).


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)CCC(=O)O)=O)C(O)C)=O)C(CC)C)=O)=O)C(CC)C)=O)CC=1C=CC=CC1)=O)CCCCN)=O)CO)=O)=O)C)=O)CCCCN)=O)C(CC)C)=O)CC=2C=CC(=CC2)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)N)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)CCC(=O)O)=O)C(O)C)=O)C(CC)C)=O)=O)C(CC)C)=O)CC=1C=CC=CC1)=O)CCCCN)=O)CO)=O)=O)C)=O)CCCCN)=O)C(CC)C)=O)CC=2C=CC(=CC2)O</smiles> is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>Cc1cccc(C)c1C</smiles> <smiles>Cc1cccc(C)c1C</smiles> is A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in  Centaurium erythraea. It has the role of neurotoxin . It has the role of plant metabolite . It is also related to or classified as trimethylbenzene  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O[C@@H]5[C@@H]([C@H]([C@H](CO5)N)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of a beta-L-Ara4N-(KDO)2-lipid IVA(4-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


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


The molecule <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](COP(O)(O)=O)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](COP(O)(O)=O)[C@H]1O</smiles> is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. Its functional parent is 3-amino-3-deoxy-D-glucopyranose . It is a conjugate acid of 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-) . It is also related to or classified as amino sugar phosphate .


The molecule <smiles>O[As](O)(=O)CC([O-])=O</smiles> <smiles>O[As](O)(=O)CC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is 7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>COC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> <smiles>COC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. Its functional parent is fumaric acid . It is a conjugate acid of (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>OP(=S)(O)S</smiles> is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).


The molecule <smiles>CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5</smiles> is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It derives from a caranine.


The molecule <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)O</smiles> <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)O</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. Its functional parent is propionic acid . It is a conjugate acid of N-propanoyl-L-methioninate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-methionine derivative .


The molecule <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12</smiles> <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12</smiles> is A 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has the role of mammalian metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is inosine . It is a conjugate acid of 3',5'-cyclic IMP(1-) .  It is also related to or classified as nucleoside 3',5'-cyclic phosphate  . It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CC(C)OP(=O)([O-])OC(C)C</smiles> is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. Its functional parent is oscr#20 . It is a conjugate acid of oscr#20-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.


The molecule <smiles>CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)O</smiles> is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate.


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C</smiles> is 2'',6''-Di-O-acetylononin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H](C[C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.


The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> is N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C[C@@H](CC[C@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C[C@@H](C(=O)O)N</smiles> is an optically active form of 4-hydroxytryptophan having L-configuration. It is a 4-hydroxytryptophan, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=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[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O(C(=O)C(N)CCCN)C(=O)N</smiles> <smiles>O(C(=O)C(N)CCCN)C(=O)N</smiles> is Carbamoyl (2R)-2,5-diaminopentanoate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)[NH3+])O)O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.


The molecule <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)CC)CCSC)[O-]</smiles> is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-methionine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H](CO)C(=O)O)CO)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has a role as a bacterial metabolite and a marine metabolite. It is a glycoside, a disaccharide derivative and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate.


The molecule <smiles>CCCCOC(C)OCC</smiles> is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.


The molecule <smiles>OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O</smiles> <smiles>OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O</smiles> is 15,16-Dihydroxyoctadeca-9,12-dienoic acid. It is also related to or classified as octadecadienoic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O</smiles> is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.


The molecule <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl</smiles> <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl</smiles> is 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane. Its functional parent is 1,1,1-trichloro-2,2-diphenylethane . It is also related to or classified as bisphenol .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as ribonucleoside 2'-monophosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C</smiles> is A cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of cobalt-precorrin-7(7-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O</smiles> <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O</smiles> is A hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. Its functional parent is octadecanoate . It is also related to or classified as 10-hydroxyoctadecanoate  . It is also related to or classified as hydroxy saturated fatty acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C)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 an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C</smiles> is Janthitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. Its functional parent is 3-oxo-5beta-cholanic acid . It is a conjugate acid of 3-oxocholan-24-oyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.


The molecule <smiles>CC[C@@](C)(O)C(=O)C(O)=O</smiles> <smiles>CC[C@@](C)(O)C(=O)C(O)=O</smiles> is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of (R)-3-hydroxy-3-methyl-2-oxopentanoate . It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoic acid  .


The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.


The molecule <smiles>C1=CC2=C(C=C1)C(CCN3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C</smiles> <smiles>C1=CC2=C(C=C1)C(CCN3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids.  It is also related to or classified as methyl ester  .  It is also related to or classified as enamine  . It is also related to or classified as dihydropyridine  . It is also related to or classified as indoles , alkaloid ester , terpenoid indole alkaloid .