The molecule <smiles>OC(=O)c1ccc(O)[nH]1</smiles> <smiles>OC(=O)c1ccc(O)[nH]1</smiles> is A pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of 5-hydroxypyrrole-2-carboxylate . It is also related to or classified as pyrrolecarboxylic acid .


The molecule <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is GMP bearing an N(2)-methyl substituent. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[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)O</smiles> is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.


The molecule <smiles>CC1=C[C@@H]2CC(C[C@@H]2[C@@]3([C@H]1CC3)C)(C)C</smiles> is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.


The molecule <smiles>Oc1ccc([nH]1)C([O-])=O</smiles> <smiles>Oc1ccc([nH]1)C([O-])=O</smiles> is A pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is also related to or classified as pyrrolecarboxylate .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-galactose where the galactose moiety has L-configuration. It is a conjugate acid of GDP-L-galactose(2-) . It is also related to or classified as GDP-galactose .


The molecule <smiles>C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O</smiles> is a organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antimicrobial agent, a tropomyosin-related kinase B receptor antagonist and a bacterial metabolite. It is an organic heterooctacyclic compound, a bridged compound, a gamma-lactam and a methyl ester.


The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.


The molecule <smiles>Cn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> <smiles>Cn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> is A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has the role of metabolite . It is also related to or classified as 3-methylxanthine .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>CSCCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a pentahomomethionine zwitterion.


The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)C</smiles> is a drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has a role as an antifungal agent, a plant metabolite, an antineoplastic agent, a fungal metabolite, a mammalian metabolite, an antifeedant and a marine metabolite. It is a sesquiterpenoid, a primary alcohol, a homoallylic alcohol and a carbobicyclic compound. It derives from a hydride of a drimane.


The molecule <smiles>CSCCC/C=N/O</smiles> is an aliphatic aldoxime which is substituted at the omega position by a methylsulfanediyl group and in which the oxime moiety has E configuration. It is an aliphatic aldoxime and a methyl sulfide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.


The molecule <smiles>Cn1c2[nH]cnc2c(=O)[nH]c1=O</smiles> <smiles>Cn1c2[nH]cnc2c(=O)[nH]c1=O</smiles> is A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has the role of metabolite . It is also related to or classified as 3-methylxanthine .


The molecule <smiles>[117Sn]</smiles> <smiles>[117Sn]</smiles> is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom  .


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is a monocarboxylic acid amide that is tetradecanamide substituted by an oxo group at position 3 and a (3S)-2-oxotetrahydrofuran-3-yl group at the N atom. It is a gamma-lactone, a member of furans and a monocarboxylic acid amide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It derives from an icosa-5,9,11,14-tetraenoic acid.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is N-acetyllactosamine . Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O</smiles> is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a conjugate acid of glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>Cc1ccc(C=O)cc1</smiles> <smiles>Cc1ccc(C=O)cc1</smiles> is A tolualdehyde compound with the methyl substituent at the 4-position. It has the role of plant metabolite . It is also related to or classified as tolualdehyde .


The molecule <smiles>C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O</smiles> is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It derives from an ethanolamine.


The molecule <smiles>CC1=C(SSC1=S)C2=NC=CN=C2</smiles> is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has a role as an antineoplastic agent, an antimutagen, a protective agent, an antioxidant, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a schistosomicide drug, a neurotoxin and an angiogenesis modulating agent. It is a 1,2-dithiole and a member of pyrazines.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a conjugate acid of glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a tridecanoyl-CoA.


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)[O-])C1C(=O)NC(=O)N1</smiles> is a monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a mouse metabolite. It is a conjugate base of a hydantoin-5-propionic acid.


The molecule <smiles>CCCCOC(=O)C1=CC=CC=C1N</smiles> is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol.


The molecule <smiles>[116Sn]</smiles> <smiles>[116Sn]</smiles> is the stable isotope of tin with relative atomic mass 115.901747 and 14.54 atom percent natural abundance. It is also related to or classified as tin atom  .


The molecule <smiles>CN[C@@H](CCSC)C(=O)O</smiles> is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C(O)=O)O[C@]9(C(O)=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C(O)=O)O[C@]9(C(O)=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a conjugate acid of galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C#CCC=O</smiles> is a butynal which has a monosubstituted triple bond. It has a role as a mouse metabolite. It is a terminal acetylenic compound, an alpha-CH2-containing aldehyde and a butynal.


The molecule <smiles>CCCC(=O)/C=C/C=C(/C(=O)O)\\[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.


The molecule <smiles>CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O</smiles> is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-).


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)(O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C(O)=O)O[C@]%10(C(O)=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)(O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C(O)=O)O[C@]%10(C(O)=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a conjugate acid of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


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 2-dehydro-3-deoxy-L-fuconic acid. Its functional parent is L-fuconic acid . It is a conjugate acid of 2-dehydro-3-deoxy-L-fuconate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. Its functional parent is beta-D-mannose . Its functional parent is D-galactopyranose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C1=CC=C(C=C1)OP(=O)(O)O</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite.


The molecule <smiles>COC(=O)C1=C2C(=NC=N1)N=CN2</smiles> is a methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is a member of purines and a methyl ester.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(C(=O)[O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a CMP-5'-phosphonoformic acid.


The molecule <smiles>CC1(C)[C@H]2CC[C@](C)(C2)C1=O</smiles> <smiles>CC1(C)[C@H]2CC[C@](C)(C2)C1=O</smiles> is A fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has the role of plant metabolite . It is also related to or classified as fenchone  .


The molecule <smiles>C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-fucose 1-phosphate. Its functional parent is alpha-L-fucose . It is also related to or classified as L-fucopyranose 1-phosphate  .


The molecule <smiles>CC(C)[C@@H](CC(=O)O)N</smiles> is the (3R)-beta-isomer of leucine. It is an enantiomer of a (3S)-beta-leucine. It is a tautomer of a (3R)-beta-leucine zwitterion.


The molecule <smiles>CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C</smiles> is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C(O)=O)O[C@]%11(C(O)=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C(O)=O)O[C@]%11(C(O)=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached. It is a conjugate acid of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>Cc1ccc(C)cc1</smiles> <smiles>Cc1ccc(C)cc1</smiles> is A xylene with methyl groups at positions 1 and 4. It is also related to or classified as xylene  .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C</smiles> is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid.


The molecule <smiles>C[C@@H]1CC[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 1beta-hydroxy substituent. It is an eremophilane sesquiterpenoid and a secondary allylic alcohol. It derives from a (+)-5-epi-aristolochene.


The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a retinoid and a diol. It derives from an all-trans-retinol.


The molecule <smiles>[120Sn]</smiles> <smiles>[120Sn]</smiles> is the stable isotope of tin with relative atomic mass 119.902199 and 32.58 atom percent natural abundance. It is also related to or classified as tin atom  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a conjugate acid of lipid A-core(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is laminarabiose . Its functional parent is beta-lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C=O)OC(C)C(=O)O</smiles> is an oxo carboxylic acid that is propanal substituted by a carboxyethoxy group at position 2. It has a role as a metabolite. It is an oxo carboxylic acid, an ether and an aldehyde.


The molecule <smiles>CC1C(=O)C(=C(O1)C)O</smiles> is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate.


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)O)[O-])Cl</smiles> is a phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is a conjugate base of a 3,4,6-trichlorocatechol.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is also related to or classified as S-farnesyl-L-cysteine .


The molecule <smiles>CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1</smiles> <smiles>CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1</smiles> is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is also related to or classified as thiadiazoles , morpholines .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)N)O)O</smiles> is an amino disaccharide consisting of beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.


The molecule <smiles>CC(C)NC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. It derives from an abacavir.


The molecule <smiles>O[C@@H]1C=CC=C(/C=C/C(O)=O)[C@@H]1O</smiles> <smiles>O[C@@H]1C=CC=C(/C=C/C(O)=O)[C@@H]1O</smiles> is A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid where the acrylic double bond has (E)-configuration. It is a conjugate acid of (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic 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,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is an enantiomer of an escitalopram hydrobromide.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)[O-])O</smiles> is a thymidine 5'-monophosphate. It is a conjugate base of a dTMP. It is a conjugate acid of a dTMP(2-).


The molecule <smiles>C=1(C=CC(C(=O)[H])=CC1)OC</smiles> <smiles>C=1(C=CC(C(=O)[H])=CC1)OC</smiles> is A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has the role of insect repellent . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of human urinary metabolite . It is also related to or classified as benzaldehydes .


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@H](O)C[N+](C)(C)C</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@H](O)C[N+](C)(C)C</smiles> is A 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a conjugate acid of (S)-carnitinyl-CoA(3-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as ammonium betaine .


The molecule <smiles>OC1C(O)C(O)C(O)C(O)C1O</smiles> <smiles>OC1C(O)C(O)C(O)C(O)C1O</smiles> is any cyclohexane-1,2,3,4,5,6-hexol. It is also related to or classified as cyclitol  . It is also related to or classified as hexol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.


The molecule <smiles>C(OP(=O)([O-])[O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]</smiles> <smiles>C(OP(=O)([O-])[O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as ketooctose  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)[NH3+])O)O)O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]</smiles> is a tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3. It is an ammonium ion derivative and a tetracarboxylic acid anion. It is a conjugate base of a fumonisin B1.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-]</smiles> is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid.


The molecule <smiles>[H][C@]12CS(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> is A sulfoxide that is the S-oxide of biotin. It has the role of metabolite . It is a conjugate acid of biotinate sulfoxide(1-) . It is also related to or classified as sulfoxide  . It is also related to or classified as biotins .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>CCC(C)S[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C</smiles> is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.


The molecule <smiles>C(CC(CN)O[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](C(=O)O)N</smiles> is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has a role as a marine metabolite. It is an O-glycosyl amino acid, a L-lysine derivative and a glycosylgalactose derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (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 pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2</smiles> <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2</smiles> is A macrolide antibiotic used to treat potentially life-threatening fungal infections. It has the role of antiamoebic agent . It has the role of antiprotozoal drug . It has the role of bacterial metabolite . It is also related to or classified as macrolide antibiotic , polyene antibiotic , antibiotic antifungal drug .


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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from an arjunolic acid.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear hexasaccharide consisting of D-mannosyl residues connected sequentially by beta-(1->2)-, beta-(1->2)-, alpha-(1->3)-, alpha-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as hexasaccharide .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a gallate ester and a member of methoxybenzenes.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of amfenac. The major species at pH 7.3. It is a conjugate base of an amfenac.


The molecule <smiles>C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]2C[C@H](C([C@H](O2)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C</smiles> is a polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has a role as a bacterial metabolite, a vesicant, an antineoplastic agent and an antimitotic. It is a polyketide, a cyclic ketal, a diol, a member of oxanes, a secondary alcohol and a secondary carboxamide.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H]1OC)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H]1OC)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(C)NC[C@H](COC1=CC=C(C=C1)CCC(=O)OC)O</smiles> is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S)-esmolol.


The molecule <smiles>O=C(CCCCCCCC)CCCCCCCC(O)=O</smiles> <smiles>O=C(CCCCCCCC)CCCCCCCC(O)=O</smiles> is 9-Keto heptadecylic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC(C)C1=C2CC[C@H]3[C@@](CCC[C@@]3(C2=C(C=C1)O)C)(C)C=O</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and an aldehyde.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of dodecanedioic acid. It derives from a dodecanedioic acid. It is a conjugate acid of a dodecanedioyl-CoA(5-).


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](C(/C=C/C=C/C=C\\CCCCCC(=O)O)O)O</smiles> is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is an amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose. Its functional parent is beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp . It is also related to or classified as amino pentasaccharide .


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 ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration. Its functional parent is rhamnonic acid . It is a conjugate acid of 2-dehydro-3-deoxy-L-rhamnonate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N</smiles> is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide.


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has the role of plant metabolite . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 9-ribosyl-trans-zeatin 5'-phosphate(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , N-glycosylzeatin .


The molecule <smiles>C[C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[118Sn]</smiles> <smiles>[118Sn]</smiles> is the stable isotope of tin with relative atomic mass 117.901609 and 24.22 atom percent natural abundance. It is also related to or classified as tin atom  .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-galactoside. It derives from a 4-methylumbelliferone.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O</smiles> is sn-3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-) . It is also related to or classified as 3-O-(geranylgeranyl)glycerol 1-phosphate  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt. It has a role as an antibacterial drug. It contains a kanamycin A.


The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7</smiles> is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It derives from a SN-38. It is a conjugate base of an irinotecan(1+).


The molecule <smiles>C(CC(=O)N[C@@H](CS[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has a role as a metabolite and an Escherichia coli metabolite. It is a thioselenide and a glutathione derivative. It derives from a glutathioselenol. It is a conjugate acid of a selenodiglutathione(2-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage. It is also related to or classified as amino trisaccharide .


The molecule <smiles>O=C(N)NCC(=O)O</smiles> <smiles>O=C(N)NCC(=O)O</smiles> is A member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has the role of xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is glycine . It is a conjugate acid of N-carbamoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as monocarboxylic acid , ureas .


The molecule <smiles>OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group. It has the role of Escherichia coli metabolite . It is a conjugate acid of 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol . It is also related to or classified as sn-glycerol 3-phosphates , myo-inositol monophosphate derivative .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)O)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-arginine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.


The molecule <smiles>C(C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O)CN=C(N)N</smiles> is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a member of guanidines, a tricarboxylic acid, a secondary amino compound, an amino acid opine, a L-arginine derivative and a D-glutamic acid derivative. It is a conjugate acid of a D-nopalinate(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one  N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc  . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a pentadecanoyl-CoA.


The molecule <smiles>C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-]</smiles> is an organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS. It has a role as a histological dye and a fluorochrome. It contains a thionine cation.


The molecule <smiles>C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate.


The molecule <smiles>C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]</smiles> <smiles>C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as ketooctose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


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


The molecule <smiles>CC(=O)NCCCN</smiles> is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a primary amino compound. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+).


The molecule <smiles>C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]</smiles> is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an intercalator and a histological dye. It contains a 3,6-diamino-10-methylacridinium.


The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)[NH3+]</smiles> is monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is a conjugate base of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine.


The molecule <smiles>CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O</smiles> is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group. It is also related to or classified as amino monosaccharide .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as glycosylmannose .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CCC[C@]4(CC[C@@]32[H])C)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(CCC[C@]4(CC[C@@]32[H])C)[H])[H])=CC(=C1)O</smiles> is A 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has the role of estrogen . It is also related to or classified as phenolic steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO</smiles> is A member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has the role of parasympatholytic . It has the role of neuroprotective agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as sn-glycerol 3-phosphates , phosphocholines .


The molecule <smiles>COC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.


The molecule <smiles>CC(=O)OP(=O)(O)O</smiles> is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[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)C(=O)[O-])O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnopyranose having a beta-anthropyranosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a cis-4-coumaric acid.


The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC</smiles> is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-).


The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A11. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is A phosphate-linked oligosaccharide analogue consisting of three N-acetyl-alpha-D-mannosamine units joined by (1->6)-phosphodiester linkages. It is also related to or classified as phosphate-linked oligosaccharide analogue .


The molecule <smiles>[115Sn]</smiles> <smiles>[115Sn]</smiles> is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom  .


The molecule <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C</smiles> <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has the role of muscarinic antagonist . It has the role of anti-asthmatic drug . It has the role of antispasmodic drug . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organofluorine compound  . It is also related to or classified as azabicycloalkane .


The molecule <smiles>CC(=O)/C=C/C1=CC=C(C=C1)O</smiles> is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is a member of phenols and an enone.


The molecule <smiles>C1=CC=C(C=C1)C(C#N)N</smiles> is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)COP(=O)(O)O)O)O)O)O</smiles> is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-).


The molecule <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=C(C=CC2)Cl)Cl)C3=CC=C4CN[C@@H](CC4=C3)C(O)=O</smiles> <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=C(C=CC2)Cl)Cl)C3=CC=C4CN[C@@H](CC4=C3)C(O)=O</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , isoquinolines , pyrazoles , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)COP(O)(O)=O</smiles> is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is glycerol . It is a conjugate acid of sn-glycerol 3-phosphate(2-) . It is also related to or classified as glycerol 1-phosphate  . It is also related to or classified as sn-glycerol 3-phosphates .


The molecule <smiles>[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> <smiles>[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of cromoglycic acid. It has the role of anti-asthmatic drug . It has the role of drug allergen . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C</smiles> is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol.


The molecule <smiles>CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-hydroxy-4-methoxybenzoic acid.


The molecule <smiles>C(C(=O)[O-])(F)F</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is A phosphate-linked oligosaccharide analogue consisting of two N-acetyl-alpha-D-mannosamine units joined by a (1->6)-phosphodiester linkage. It is also related to or classified as phosphate-linked oligosaccharide analogue .


The molecule <smiles>C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> <smiles>C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> is A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has the role of plant metabolite . Its functional parent is glycitin . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as acetate ester  . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone , O-acyl carbohydrate , monosaccharide derivative , glycosyloxyisoflavone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O</smiles> is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It derives from a (+)-6a-hydroxymaackiain.


The molecule <smiles>CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C</smiles> is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ketone. It is a conjugate base of an alectinib(1+).


The molecule <smiles>CC(C)c1ccc(C=O)cc1</smiles> <smiles>CC(C)c1ccc(C=O)cc1</smiles> is A member of the class of  benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has the role of insecticide . It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as benzaldehydes .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)OS(=O)(=O)[O-]</smiles> is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O</smiles> is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug and a protein synthesis inhibitor. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C(CCl)NC(=O)N(CCCl)N=O</smiles> is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.


The molecule <smiles>COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1</smiles> <smiles>COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1</smiles> is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group.  It is also related to or classified as methyl ester  . It is also related to or classified as L-arginine ester  . It is also related to or classified as sulfonamide  . It is also related to or classified as guanidines .


The molecule <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1</smiles> <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1</smiles> is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is a conjugate acid of sumatriptan . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>B(O)(O)[O-]</smiles> is a borate ion. It is a conjugate base of a boric acid. It is a conjugate acid of a hydrogenborate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O</smiles> is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has a role as an antigen and an epitope.


The molecule <smiles>[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1</smiles> <smiles>[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1</smiles> is Po-Pro-3. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl</smiles> is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.


The molecule <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=CC(=CC2)OC=3C=CN=C(C3)C(=O)NC)F)C4=CC=C5N=CC=CC5=C4</smiles> <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=CC(=CC2)OC=3C=CN=C(C3)C(=O)NC)F)C4=CC=C5N=CC=CC5=C4</smiles> is A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has the role of tyrosine kinase inhibitor .     It is also related to or classified as organofluorine compound  . It is also related to or classified as phenylureas , pyridinecarboxamide , pyrazoles , quinolines .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 2-dehydro-D-galactonate. Its functional parent is galactonate . It is also related to or classified as ketoaldonate  . It is also related to or classified as galactonates .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.


The molecule <smiles>C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F</smiles> is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes.


The molecule <smiles>O[C@@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)COP(O)(=O)O)O)NC(=O)C</smiles> <smiles>O[C@@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)COP(O)(=O)O)O)NC(=O)C</smiles> is an N-acetyl-D-mannosamine 6-phosphate having alpha-configuration at the anomeric centre. It is also related to or classified as N-acetyl-D-mannosamine 6-phosphate  .


The molecule <smiles>C1=C(OC(=C1)NO)/C=N/NC(=O)N</smiles> is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.


The molecule <smiles>NCCCCNCCCCN</smiles> <smiles>NCCCCNCCCCN</smiles> is A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is also related to or classified as triamine  . It is also related to or classified as polyazaalkane .


The molecule <smiles>C[C@@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).


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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])O)O)OS(=O)(=O)[O-]</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 6-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O</smiles> is A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a  beta-D-glucopyranosyloxy group at position 7. It has the role of plant metabolite . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone , monosaccharide derivative .


The molecule <smiles>C1=C2C(=C(C3=C1C=C(C=C3O)O)O)C(C(C(C2)(CC(C)=O)O)O)=O</smiles> <smiles>C1=C2C(=C(C3=C1C=C(C=C3O)O)O)C(C(C(C2)(CC(C)=O)O)O)=O</smiles> is A member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has the role of Aspergillus metabolite . Its functional parent is asperthecin .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as alpha-hydroxy ketone , anthracenone , methyl ketone , beta-hydroxy ketone , aromatic ketone , cyclic ketone .


The molecule <smiles>CC1=CC=C(O1)C(=O)C</smiles> is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antioxidant, a human xenobiotic metabolite, a mouse metabolite and a plant metabolite. It is a conjugate base of a dihydroferulic acid.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C)CC(C)C</smiles> is a homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of phenols and a macrocycle.


The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> is A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. Its functional parent is ribitol . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is also related to or classified as acetamides , amino sugar , amino tetrasaccharide .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C</smiles> is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).


The molecule <smiles>C(CCCO)CCO</smiles> is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane.


The molecule <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1</smiles> <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1</smiles> is A purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has the role of metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> is A benzenoid aromatic compound that consists of four phenyl groups connected to each other in the para position. It has the role of chromophore . It is also related to or classified as benzenoid aromatic compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[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(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as galactotriose .


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]7CCC(=O)[C@@H](O7)C)O)N(C)C)O</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->6)-D-Galp  .


The molecule <smiles>C(=O)(O)[O-].[Na+]</smiles> is an organic sodium salt and a one-carbon compound. It has a role as an antacid and a food anticaking agent. It contains a hydrogencarbonate.


The molecule <smiles>CC(=CCC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is a polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of a neryl diphosphate(3-).


The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=C(Cl)C(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=C(Cl)C(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A10. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@H]3O)CO)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@H]3O)CO)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-Gal-(1->3)-alpha-D-GalNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. Its functional parent is ribitol . It is also related to or classified as disaccharide phosphate .


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,9S,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>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)].


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4OP(O)(O)=O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4OP(O)(O)=O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a human metabolite. It is a seco-cholestane, a hydroxy seco-steroid, a member of D3 vitamins, a secondary alcohol and a steroid hormone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)O)OO</smiles> is a hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. It is a hydroperoxyoctadecatrienoic acid and a (2R)-hydroperoxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroperoxy-alpha-linolenate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. Its functional parent is ribitol . It is also related to or classified as alditol 5-phosphate , disaccharide derivative .


The molecule <smiles>CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is A keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. Its functional parent is D-gluconate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as keto-D-gluconate .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O</smiles> is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as a phytoestrogen, an antibacterial agent, a plant metabolite and an antimicrobial agent.


The molecule <smiles>CC[C@H](C)C(=O)C/C=C/C(C)C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O</smiles> is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 9-ribosylzeatin having trans-zeatin as the nucleobase. It has the role of cytokinin . It has the role of plant metabolite . Its functional parent is adenosine . It is also related to or classified as 9-ribosylzeatin  . It is also related to or classified as nucleoside analogue .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has a role as a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).