The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)N</smiles> is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It derives from an acetamide.


The molecule <smiles>NC(CC(O)=O)c1ccccc1</smiles> <smiles>NC(CC(O)=O)c1ccccc1</smiles> is A beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is also related to or classified as beta-amino acid .


The molecule <smiles>COC(=O)CSC1=C(C=C(C(=C1)N2C(=O)N3CCCCN3C2=S)F)Cl</smiles> is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.


The molecule <smiles>O=C1CN=C(O1)c1ccccc1</smiles> <smiles>O=C1CN=C(O1)c1ccccc1</smiles> is A 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx). It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-nervonoyltaurine.


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


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO</smiles> is LSM-42602. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O)O)O</smiles> is a hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. It is a monocarboxylic acid anion and a hexuronate. It is a conjugate base of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose.


The molecule <smiles>[NH3+][C@@H](CC([O-])=O)c1ccccc1</smiles> <smiles>[NH3+][C@@H](CC([O-])=O)c1ccccc1</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is also related to or classified as 3-ammonio-3-phenylpropanoate  .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O</smiles> <smiles>CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O</smiles> is an N-acyl-D-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It is also related to or classified as N-(3-oxododecanoyl)homoserine lactone  .


The molecule <smiles>CCCCCC#CC(O)=O</smiles> <smiles>CCCCCC#CC(O)=O</smiles> is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is also related to or classified as acetylenic fatty acid , monounsaturated fatty acid .


The molecule <smiles>C(CC(=O)N[C@@H](CSSC[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 an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)C/C=C\\CC(=O)[O-])O</smiles> is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]</smiles> is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an estrone 3-sulfate.


The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12</smiles> <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12</smiles> is the tetracation of YoYo-1 dye. It has the role of fluorochrome . It is also related to or classified as iminium ion , cyanine dye , quinolinium ion , benzoxazolium ion .


The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O</smiles> is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid.


The molecule <smiles>[NH3+]C(CC([O-])=O)c1ccccc1</smiles> <smiles>[NH3+]C(CC([O-])=O)c1ccccc1</smiles> is an amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O</smiles> is the Z (anti) isomer of testosterone 3-(O-carboxymethyl)oxime. It is also related to or classified as testosterone 3-(O-carboxymethyl)oxime  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-hydroxytetracosanoic acid . It is a conjugate acid of 3-hydroxytetracosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>C1[C@H](C=N[C@@H]1C(=O)[O-])O</smiles> is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is a conjugate base of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It is a conjugate base of a methylmalonic acid. It is a conjugate acid of a methylmalonate(2-).


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/C)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary alcohol, a carbobicyclic compound and a primary allylic alcohol. It derives from a hydride of a labdane.


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


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a plant metabolite, a vasodilator agent, an anti-allergic agent and an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. It is a sesquiterpenoid, an enone, an alicyclic ketone and an enoate ester. It derives from an angelic acid.


The molecule <smiles>Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl</smiles> <smiles>Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl</smiles> is A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(O)=O</smiles> is the E (anti) isomer of testosterone 3-(O-carboxymethyl)oxime. It is also related to or classified as testosterone 3-(O-carboxymethyl)oxime  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34</smiles> is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.


The molecule <smiles>CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N</smiles> is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.


The molecule <smiles>CC[PH+](CC)CC.CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au]</smiles> is an S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis. It has a role as an antirheumatic drug, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an immunosuppressive agent. It is a gold coordination entity and a S-glycosyl compound.


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


The molecule <smiles>CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It contains a dexverapamil(1+). It is an enantiomer of a (S)-verapamil hydrochloride.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has the role of mimotope . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> is 6alpha-hydroxytyphasterol. It is also related to or classified as (22S)-22-hydroxy C28-steroid  . It is also related to or classified as brassinosteroid , 3alpha-sterol , 6alpha-hydroxy steroid , 23-hydroxy steroid , 22-hydroxy steroid .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid. It has a role as a human metabolite. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of a 10-nonadecenoic acid.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> is A modified UTP nucleotide lacks a hydroxyl group at the 3' carbon of the ribose moiety; major microspecies at pH 7.3. Its functional parent is UTP(4-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C</smiles> is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is also related to or classified as phenolate anion .


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


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end.  It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has the role of mimotope . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N/N=C/C3=CC4=NC=CN=C4C=C3)N</smiles> is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone.


The molecule <smiles>C(C(C(=O)O)OP(=O)(O)O)O</smiles> is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-).


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe]</smiles> is heme b in which the iron has oxidation state +2. It has a role as a human metabolite and a cofactor. It is a heme b and a ferroheme. It is a conjugate acid of a ferroheme b(2-).


The molecule <smiles>[O-][N+](=O)c1cccc(c1)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1cccc(c1)[N+]([O-])=O</smiles> is A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has the role of neurotoxin . It is also related to or classified as dinitrobenzene  .


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


The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4.Cl</smiles> is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride.


The molecule <smiles>Cc1ccc(C)c(C(O)=O)c1O</smiles> <smiles>Cc1ccc(C)c(C(O)=O)c1O</smiles> is A monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-quinovose. It is a conjugate acid of a 6-sulfo-D-quinovose(1-).


The molecule <smiles>C(=O)(O)[C@@H](O)[C@H]([C@@H]([C@@H](O)C([H])=O)OS(=O)(=O)O)O</smiles> <smiles>C(=O)(O)[C@@H](O)[C@H]([C@@H]([C@@H](O)C([H])=O)OS(=O)(=O)O)O</smiles> is A monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. Its functional parent is aldehydo-D-glucuronic acid . It is also related to or classified as monosaccharide sulfate .


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)NCCSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-galactofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-galactofuranose  .


The molecule <smiles>C=CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and an enone.


The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> <smiles>CCC(=O)N(C)C[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> is LSM-42604. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium salt , cyanine dye , organic iodide salt .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-oxo-dGTP(3-).


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has the role of metabolite . It has the role of biological pigment . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl.  It is also related to or classified as phosphatidylethanolamine  . It is also related to or classified as (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate .


The molecule <smiles>C1=CSC(=N1)N</smiles> is a primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.


The molecule <smiles>C(CN)CNCCS</smiles> is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has a role as a radiation protective agent, an antioxidant and a drug metabolite. It is a diamine and an alkanethiol. It derives from a cysteamine.


The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.


The molecule <smiles>OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O</smiles> <smiles>OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O</smiles> is 2-Hydroxylinolenic acid. It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as octadecatrienoic acid .


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


The molecule <smiles>CCCCC/C=C/CC(=O)OCC</smiles> is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.


The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1</smiles> is A member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from   Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has the role of metabolite . Its functional parent is (+)-dihydrokaempferol . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O</smiles> is L-gamma-glutamyl phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-gamma-glutamyl phosphate(2-) . It is also related to or classified as gamma-glutamyl phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively.  It is also related to or classified as phosphatidylethanolamine  . It is also related to or classified as (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate .


The molecule <smiles>C[NH+](C)C1CSSSC1</smiles> is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam.


The molecule <smiles>C\C=C\C=C\C=C\C(=O)\C=C(O)\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O</smiles> <smiles>C\C=C\C=C\C=C\C(=O)\C=C(O)\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O</smiles> is A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum. It has the role of fluorochrome . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[N+]1(C[C@@H](C[C@@H]1C(=O)[O-])O)C</smiles> is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid.


The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O</smiles> is a L-arginine derivative, a member of guanidines and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (N(omega)-L-arginino)succinate(1-).


The molecule <smiles>[H][C@]12NC(=N)N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=N)N[C@@]1([H])O2</smiles> <smiles>[H][C@]12NC(=N)N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=N)N[C@@]1([H])O2</smiles> is an alkaloid isolated from Stylissa massa. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as organobromine compound  . It is also related to or classified as guanidines , pyrrolecarboxamide .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has the role of bacterial metabolite . It is also related to or classified as N-(3-oxododecanoyl)homoserine lactone  . It is also related to or classified as N-acyl-L-homoserine lactone  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a xylonate. It has a role as a human metabolite. It is a conjugate base of a L-xylonic acid. It is an enantiomer of a D-xylonate.


The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has the role of plant metabolite . Its functional parent is strychnine . It is also related to or classified as aromatic ether , organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O</smiles> is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol.


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is 5,6,7,8-tetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 5,6,7,8-tetrahydrofolate(2-) . It is also related to or classified as tetrahydrofolic acid .


The molecule <smiles>C1C[C@@H]([C@H](C[C@H]1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCCC(=O)O</smiles> is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O</smiles> is A pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> is 3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has the role of cytokinin .  It is also related to or classified as isoprenoid  . It is also related to or classified as hydrocarbyladenosine .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+4]</smiles> is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-).


The molecule <smiles>C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])C4=CC(=C(C=C4)[O-])C(=O)O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Chrome fast yellow 8GL (acid form) with two equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Chrome fast yellow 8GL(2-).


The molecule <smiles>[H]C(=O)CC[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)CC[C@H](N)C(O)=O</smiles> is A glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. 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 glutamic semialdehyde .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>CC(C)=CCC[C@@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CC(C)=CCC[C@@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the (R)-enantiomer of mallotophilippen E. It is also related to or classified as mallotophilippen E  .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-42629. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O</smiles> is A phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is also related to or classified as adenosines , phosphorodiamidate ester .


The molecule <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> is 6alpha-hydroxyteasterone. It is also related to or classified as brassinosteroid , 3-hydroxy steroid , 6alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


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)NC(=O)C</smiles> is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. It derives from a bacillosamine. It is a conjugate acid of an UDP-N,N'-diacetylbacillosamine(2-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-icosenoylsphinganine in which the double bond is located at position 11 (the Z-geoisomer). It is a N-icosenoylsphinganine and a Cer(d38:1). It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)OC/C=C(\\C)/CCC=C(C)C)O)OC</smiles> is a hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4</smiles> is N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide.  It is also related to or classified as lactam  . It is also related to or classified as cyclobutanes , azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>CC(C)=CCC[C@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CC(C)=CCC[C@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the (S)-enantiomer of mallotophilippen E. It is also related to or classified as mallotophilippen E  .


The molecule <smiles>CN(C)c1ncnc2[nH]cnc12</smiles> <smiles>CN(C)c1ncnc2[nH]cnc12</smiles> is A tertiary amine that is adenine substituted at N-6 by geminal methyl groups. Its functional parent is adenine . It is also related to or classified as tertiary amine  .


The molecule <smiles>C(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine.


The molecule <smiles>C(C(/C(=C\\C(=O)O)/C=C/C(=O)O)O)C(=O)O</smiles> is a tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has a role as an Aspergillus metabolite. It is a tricarboxylic acid, a secondary alcohol and an olefinic compound.


The molecule <smiles>C(C(C(=O)O)N)SCC(C(=O)O)N</smiles> is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has a role as a bacterial metabolite. It is an alanine derivative, an organic sulfide and a non-proteinogenic alpha-amino acid.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])[C@H](O)C[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])[C@H](O)C[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is oleanolic acid . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , tetrol .


The molecule <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(CC(CC[C@@]43C)=O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(CC(CC[C@@]43C)=O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> is 3-dehydro-6alpha-hydroxyteasterone.     It is also related to or classified as 3-oxo steroid  . It is also related to or classified as brassinosteroid , 6alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2</smiles> <smiles>CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2</smiles> is A partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has the role of EC 3.5.1.2 (glutaminase) inhibitor . It is also related to or classified as benzophenanthridine .


The molecule <smiles>C#CCCCCCCCCCCCCCCCC(=O)O</smiles> is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid.


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


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC1=C(C(=O)NC(=O)N1)N</smiles> is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil.


The molecule <smiles>C1=CC2=C(C=C1Cl)C(=CN2)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, an organochlorine compound and a L-tryptophan derivative. It is a tautomer of a 5-chloro-L-tryptophan zwitterion.


The molecule <smiles>COC(=O)CCSCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a disaccharide derivative and a methyl ester.


The molecule <smiles>[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O</smiles> <smiles>[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , tetrol .


The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-].[NH4+].[NH4+]</smiles> is a dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate) and an ammonium.


The molecule <smiles>CN(C)c1ccc(C=O)cc1Br</smiles> <smiles>CN(C)c1ccc(C=O)cc1Br</smiles> is benzaldehyde substituted at the 4-position by an N,N-dimethylamino group and at C-3 by bromine. It is also related to or classified as benzaldehydes .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucopyranose 6-sulfate.


The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of alpha-colubrine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins


The molecule <smiles>C(C(CC([O-])=O)=C)([O-])=O</smiles> <smiles>C(C(CC([O-])=O)=C)([O-])=O</smiles> is A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.


The molecule <smiles>Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> <smiles>CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) that is the dicaproyl diester of phosphatidiylcholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>C(=CC(=O)O)C(=C(C(=O)O)Cl)Cl</smiles> is a dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of a 2,3-dichloromuconate(2-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It derives from a dihydrochalcone.


The molecule <smiles>C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21</smiles> <smiles>C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21</smiles> is A peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has the role of hapten . It is also related to or classified as monocarboxylic acid , organic peroxide , anthracenes .


The molecule <smiles>CC(C)CN(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C(=O)N[C@@H](CC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is A lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , tetralins , dimethoxybenzene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. Its functional parent is tetracosanoic acid . It is also related to or classified as 3-hydroxy fatty acid  .


The molecule <smiles>O(C=1C(C(=O)NCC(O)=O)=CC=CC1)C</smiles> <smiles>O(C=1C(C(=O)NCC(O)=O)=CC=CC1)C</smiles> is 2-{[hydroxy(2-methoxyphenyl)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is A A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) that is the dilauroyl diester of phosphatidiylcholine. It is a conjugate acid of 1,2-dilauroyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-).


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


The molecule <smiles>C[C@@H](C(=O)CC(=O)C(=O)[O-])O</smiles> is a carbohydrate acid anion that is the conjugate base of 2,4-didehydro-3-deoxy-L-rhamnonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,4-didehydro-3-deoxy-L-rhamnonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.


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


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


The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a p-hydroxyhippuric acid.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 2alpha-hydroxy steroid , oxaspiro compound , organic heterohexacyclic compound .


The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Co+2]</smiles> is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is a cobalt salt and an acetate salt.


The molecule <smiles>O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O</smiles> <smiles>O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O</smiles> is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has the role of antiviral drug . It is also related to or classified as hydrate , one-carbon compound .


The molecule <smiles>CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O</smiles> is an organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. It has a role as a metabolite. It is an organofluorine compound and a bisphenol. It derives from a bisphenol A.


The molecule <smiles>C1=C2C(=C(C=3N2[Mg]N4C(C=C5N=C(C3)C(=C5CC)CC)=C(C(=C4C=C6N=C1C(=C6CC)CC)CC)CC)CC)CC</smiles> <smiles>C1=C2C(=C(C=3N2[Mg]N4C(C=C5N=C(C3)C(=C5CC)CC)=C(C(=C4C=C6N=C1C(=C6CC)CC)CC)CC)CC)CC</smiles> is magnesium octaethylporphyrin. It has the role of fluorochrome . It is also related to or classified as magnesium porphyrin .


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C</smiles> is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone.


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)C(=O)O)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)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane.


The molecule <smiles>COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> <smiles>COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)[O-])[O-]</smiles> is a cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is an organophosphate oxoanion and a cyclic pyrimidine dinucleotide.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O)C(O[C@@H]1CO)O)[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]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. Its functional parent is beta-D-GlcpNAc-(1->4)-D-Galp . Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC6=C5OC(=O)NC6=O)O)O2</smiles> is a polycyclic cage that is platensimycin with a 1,3-oxazinane ring fused onto the aromatic ring. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoxazine, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4[C@@H]([C@@H]([C@H](O[C@@H]4[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)CO)CO)O)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising a D-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtB mutant of the core oligosaccharide of Neisseria meningitidis.


The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42646. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(C(=O)O)C(C)(C(=O)O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. It derives from a malic acid.


The molecule <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)=C</smiles> <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)=C</smiles> is A triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is lansiolic acid . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O</smiles> is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.


The molecule <smiles>C(CCCCCCCCCCO)CCCCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a very long-chain fatty acid, an omega-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.


The molecule <smiles>CC(=C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(O)=O</smiles> <smiles>CC(=C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(O)=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of plant metabolite .  It is also related to or classified as triterpenoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has a role as a histological dye. It contains a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.


The molecule <smiles>C1=C(C=C(OC1O)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).


The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C</smiles> is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)[O-])O)O</smiles> is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a citramalyl-CoA.


The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-pentadecenoyl-CoA.


The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1</smiles> <smiles>OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1</smiles> is A dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has the role of epitope . Its functional parent is glutaric acid . It is also related to or classified as dicarboxylic acid monoamide , piperidine N-oxide .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCSC[C@@H](C(=O)O)N)C</smiles> is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion.


The molecule <smiles>CC(=C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)[C@@]1(C)CCC(O)=O</smiles> <smiles>CC(=C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)[C@@]1(C)CCC(O)=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of plant metabolite .  It is also related to or classified as triterpenoid  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has the role of plant metabolite . Its functional parent is strychnine . It is also related to or classified as aromatic ether , organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C=C)C)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O.CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O</smiles> is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline sulfate.


The molecule <smiles>CCCCCCCCCCCC(=O)N</smiles> is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid.


The molecule <smiles>[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]</smiles> <smiles>[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]</smiles> is desogestrel. It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of progestin . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[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](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[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 A mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. Its functional parent is beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp . Its functional parent is beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as mannotetraose .


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O.[Na+]</smiles> is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-).


The molecule <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CC=C(C)[C@@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(C)=C</smiles> <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CC=C(C)[C@@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(C)=C</smiles> is A triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has the role of metabolite . It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is lansiolic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-]</smiles> is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is a carbohydrate acid derivative anion, an organosulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a fondaparinux.


The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Cl-]</smiles> is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.


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


The molecule <smiles>COC(=O)COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is a member of uridines and a methyl ester.


The molecule <smiles>CC(=O)CC(=O)CC(=O)C(=O)[O-]</smiles> is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)CO</smiles> is A 1-O-(D-glucosyl)glycerol in which the D-glucosyl moiety has beta configuration at the anomeric centre. It is also related to or classified as glycosylglycerol .


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1</smiles> is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as dihydrofolates .


The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.


The molecule <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(C)=C)[C@]1(C)CCC(O)=O)C(C)=C</smiles> <smiles>CCOC(=O)CC[C@@]1(C)[C@@H](CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(C)=C)[C@]1(C)CCC(O)=O)C(C)=C</smiles> is A triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is lansic acid . It is also related to or classified as ethyl ester  .  It is also related to or classified as triterpenoid  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3</smiles> <smiles>O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3</smiles> is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has the role of bacterial metabolite . It is also related to or classified as Fe(III)-complexed hydroxamate siderophore .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)N)O)O)O</smiles> is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylsphinganine. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a 3-hydroxyicosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).


The molecule <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C</smiles> <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of metabolite . It has the role of antibacterial agent . It has the role of plant metabolite .  It is also related to or classified as diol  .  It is also related to or classified as triterpenoid  . It is also related to or classified as hexahydronaphthalenes , cyclic terpene ketone .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCC/C=C/C(C)C</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCC/C=C/C(C)C</smiles> is Homocapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCC([O-])=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as 10-heptadecenoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide having (2S,3R)-2,3-dihydroxytetracosanoyl as the N-acyl group. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O</smiles> is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)OC(=O)C)OC(=O)C)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester and a primary alcohol. It derives from a hederagenin. It derives from a hydride of an oleanane.


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 glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound.


The molecule <smiles>COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](O)C(C)=C1CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)C(C)=C</smiles> <smiles>COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](O)C(C)=C1CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)C(C)=C</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as triterpenoid  . It is also related to or classified as cyclic terpene ketone .


The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCC4)C(=O)C</smiles> <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCC4)C(=O)C</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is A glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>CSCCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.


The molecule <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has the role of anticoronaviral agent . It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenothiazines , N-alkylpiperazine .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is a dipeptide and an acetamide.


The molecule <smiles>Cc1ncc(CN)c(N)n1</smiles> <smiles>Cc1ncc(CN)c(N)n1</smiles> is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is also related to or classified as aminopyrimidine .


The molecule <smiles>CC1=CC(=O)C[C@@]([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)CO</smiles> is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid.


The molecule <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H]1O</smiles> <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H]1O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of metabolite . It has the role of antibacterial agent . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-hydroxyicosanoic acid . It is a conjugate acid of 3-hydroxyicosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence. It is also related to or classified as polypeptide  .


The molecule <smiles>CC1=[NH+]CC[C@H](N1)C(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine.


The molecule <smiles>O(C1=C(O)C=CC=C1O)C</smiles> <smiles>O(C1=C(O)C=CC=C1O)C</smiles> is 2-Methoxyresorcinol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N</smiles> is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid.


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


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC1=O</smiles> <smiles>CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC1=O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes , cyclic terpene ketone .


The molecule <smiles>O(C1=C(C=CC(O)=C1)/C=C/C=O)C</smiles> <smiles>O(C1=C(C=CC(O)=C1)/C=C/C=O)C</smiles> is 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration. It is also related to or classified as L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp  .