The molecule <smiles>C[C@@H]1[C@H]2CC[C@@](C)(O)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23</smiles> <smiles>C[C@@H]1[C@H]2CC[C@@](C)(O)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23</smiles> is A sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpene lactone , organic heterotetracyclic compound .


The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of precorrin-5(8-) . It is a conjugate acid of precorrin-5(7-) . It is also related to or classified as precorrin .


The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine hydrochloride (anhydrous).


The molecule <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](CC(C)=C12)OC(=O)C3=C</smiles> <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](CC(C)=C12)OC(=O)C3=C</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>OC(CCC(O)=O)C(O)=O</smiles> <smiles>OC(CCC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 2-hydroxyglutarate . It is a conjugate acid of 2-hydroxyglutarate(1-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=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 multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. Its functional parent is phytanoyl-CoA . Its functional parent is 2-hydroxyphytanic acid . It is a conjugate acid of 2-hydroxyphytanoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid.


The molecule <smiles>CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O</smiles> <smiles>CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>Oc1ccccn1</smiles> <smiles>Oc1ccccn1</smiles> is A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has the role of plant metabolite . It is also related to or classified as monohydroxypyridine .


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is an L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. It is an ethyl ester and a L-tyrosyl ester.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory 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 gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has the role of Escherichia coli metabolite . It is a conjugate acid of precorrin-2(7-) . It is also related to or classified as precorrin , isobacteriochlorins .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C=O)O</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@H](CC2=C)OC(=O)C1=C</smiles> <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@H](CC2=C)OC(=O)C1=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a methyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3</smiles> <smiles>C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of precorrin-6X(8-) . It is a conjugate acid of precorrin-6A(7-) . It is also related to or classified as precorrin .


The molecule <smiles>Oc1ccccc1I</smiles> <smiles>Oc1ccccc1I</smiles> is 2-iodophenol. It is also related to or classified as iodophenol  . It is also related to or classified as 2-halophenol  .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.


The molecule <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C</smiles> <smiles>C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C</smiles> is A sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>O=C1OC(C=2[C@@H]3O[C@]45[C@H](C)OC([C@@]65[C@@]([C@@](C2C1)(C(=O)C)C[C@](C4=O)(C)C6=C)(C)C3)=O)(C)C</smiles> <smiles>O=C1OC(C=2[C@@H]3O[C@]45[C@H](C)OC([C@@]65[C@@]([C@@](C2C1)(C(=O)C)C[C@](C4=O)(C)C6=C)(C)C3)=O)(C)C</smiles> is Dhilirolide L. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)C(=O)[O-])[O-]</smiles> is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.


The molecule <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O</smiles> <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O</smiles> is A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>C(C[C@@H]([C@@H](/C=C/C=C/C=C\\CC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O</smiles> is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3.


The molecule <smiles>CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C=C(C)[C@H]2CC[C@@](C)(O)[C@H]12</smiles> <smiles>CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C=C(C)[C@H]2CC[C@@](C)(O)[C@H]12</smiles> is A sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O</smiles> is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1CCC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>COc1ccccc1I</smiles> <smiles>COc1ccccc1I</smiles> is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2.  It is also related to or classified as organoiodine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C(C4=C(C=C(C=C4[O-])O)C(=O)C3=O)[O-])O)O</smiles> is a flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,3'-biflaviolin 2,2'-diolate.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>CC(C)C(\C(O)=O)=C\C(O)=O</smiles> <smiles>CC(C)C(\C(O)=O)=C\C(O)=O</smiles> is the 2-isopropyl derivative of maleic acid. It has the role of Escherichia coli metabolite . Its functional parent is maleic acid . It is a conjugate acid of 2-isopropylmaleate(2-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O</smiles> is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-).


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> is A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N</smiles> is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.


The molecule <smiles>CCCC(C)CC(=C)C</smiles> is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has a role as a human metabolite and an animal metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a heptane.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of immunomodulator . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>OCCP(O)([O-])=O</smiles> <smiles>OCCP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O</smiles> is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has a role as a radioopaque medium. It contains an amidotrizoic acid anion and a N-methylglucamine.


The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A  sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits  anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of homocitric acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , organic phosphoramidate anion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate.


The molecule <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@H]1C(C)=C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> <smiles>CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@H]1C(C)=C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> is A guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .


The molecule <smiles>CC1=C(C=C(OC1=O)/C=C/C(=O)C)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.


The molecule <smiles>C[C@]1(O)CC=C2[C@H]1C[C@H]1[C@H](C[C@@]2(C)O)OC(=O)C1=C</smiles> <smiles>C[C@]1(O)CC=C2[C@H]1C[C@H]1[C@H](C[C@@]2(C)O)OC(=O)C1=C</smiles> is A guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .


The molecule <smiles>C1c2ccccc2Sc2ccccc12</smiles> <smiles>C1c2ccccc2Sc2ccccc12</smiles> is A thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom. It is also related to or classified as thioxanthene  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A alpha-D-Galp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galp-(1->4)-D-Glcp  .


The molecule <smiles>CCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid.


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@H]2O)OC1=O</smiles> <smiles>C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@H]2O)OC1=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>[O-]C(=O)CC(=O)\C=C/C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)\C=C/C([O-])=O</smiles> is A 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is also related to or classified as 4-oxohex-2-enedioate  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N</smiles> is a fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of a DSGEGDFLAEGGGVR(3-).


The molecule <smiles>CO[C@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> <smiles>CO[C@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>OS(=O)(=O)CCS</smiles> <smiles>OS(=O)(=O)CCS</smiles> is an organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur. It has the role of coenzyme . It is a conjugate acid of coenzyme M(1-) . It is also related to or classified as thiol  . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>[205Tl]</smiles> is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium.


The molecule <smiles>CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> <smiles>CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>CC(C)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine.


The molecule <smiles>COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> <smiles>COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of prodrug . It has the role of vasoconstrictor agent . Its functional parent is glycinamide . Its functional parent is deglymidodrine .   It is also related to or classified as secondary alcohol  . It is also related to or classified as amino acid amide , aromatic ether .


The molecule <smiles>CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It derives from a myo-inositol. It is a conjugate acid of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-).


The molecule <smiles>CCO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> <smiles>CCO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. Its functional parent is glutaryl-CoA . Its functional parent is 2-hydroxyglutaric acid . It is a conjugate acid of 2-hydroxyglutaryl-CoA(5-) . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C</smiles> is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group.


The molecule <smiles>CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> <smiles>CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(C(S2)C)=O)C3=NC=CC=C3)Cl</smiles> <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(C(S2)C)=O)C3=NC=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-5-methyl-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>C(CON)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It derives from a L-homoserine. It is a tautomer of a L-canaline zwitterion.


The molecule <smiles>CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> <smiles>CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is Geldanamycin B. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C\C1=C2\N\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> <smiles>C\C1=C2\N\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of precorrin-3A(7-) . It is also related to or classified as precorrin .


The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]3[C@H](C[C@H](CC3=O)O)C</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an azaphilone, an organic heterobicyclic compound, an enone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C[C@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O</smiles> <smiles>C[C@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O</smiles> is A pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>CC(C=O)C(O)=O</smiles> <smiles>CC(C=O)C(O)=O</smiles> is the 2-methyl-3-oxo derivative of propanoic acid. Its functional parent is propionic acid . It is a conjugate acid of 2-methyl-3-oxopropanoate . It is also related to or classified as aldehyde  . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O</smiles> is A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has the role of cofactor . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as phylloquinones , vitamin K .


The molecule <smiles>C[C@@H](CN)C(=O)O</smiles> is a beta-amino acid and a 3-aminoisobutyric acid. It has a role as a human metabolite. It is a conjugate acid of a (S)-3-aminoisobutyrate. It is an enantiomer of a (R)-3-aminoisobutyric acid. It is a tautomer of a (S)-3-aminoisobutyric acid zwitterion.


The molecule <smiles>C[C@@H]1C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O</smiles> <smiles>C[C@@H]1C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has the role of anti-inflammatory 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 gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , pseudoguaianolide .


The molecule <smiles>O=C1N2C3=C(C=CC=C3)[C@@](C2=NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> <smiles>O=C1N2C3=C(C=CC=C3)[C@@](C2=NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> is Aspertryptanthrin B. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite. It is a steroid lactone, a cardenolide glycoside and a hydroxy steroid. It derives from a sarmentologenin.


The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is rel-(7S,8S,7'R,8'R)-3,3',4,4',5,5'-hexamethoxy-7.O.7',8.8'-lignan. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>COC1=CC=CC=C1I</smiles> is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate.


The molecule <smiles>COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> <smiles>COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylene-dioxy-5,5'-dimethoxy-7,7'-epoxylignan. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC</smiles> is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite.


The molecule <smiles>COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> <smiles>COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is rel-(7R,8R,7'R,8'R)-3',4'-methylenedioxy-3,4,5,5'-tetramethoxy-7,7'-epoxylignan. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)O)O</smiles> is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Spirobrocazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(C(=O)CCC1(C)C)CO</smiles> is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is 6beta-hydroxystigmast-4-en-3-one. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones.


The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O</smiles> <smiles>COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O</smiles> is tsangin C. It has the role of metabolite . It is also related to or classified as trihydroxybenzoic acid .


The molecule <smiles>CC(C(=O)CCCCCC(=O)[O-])N</smiles> is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.


The molecule <smiles>CC1=C(C=C(C(=C1C)C(=O)O)O)[O-]</smiles> is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid.


The molecule <smiles>Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> <smiles>Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> is the hydrochloride salt of midazolam. It has the role of anxiolytic drug . It has the role of central nervous system depressant . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of sedative . It has the role of general anaesthetic . It has the role of muscle relaxant . It has the role of apoptosis inducer . It has the role of GABAA receptor agonist . It is also related to or classified as imidazobenzodiazepine , hydrochloride .


The molecule <smiles>Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1</smiles> <smiles>Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1</smiles> is an  aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) . It is also related to or classified as aminopyrimidine , alkyl diphosphate .


The molecule <smiles>C1=NNC(=N1)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid.


The molecule <smiles>COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> <smiles>COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1</smiles> is beilschminol A, rel-. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1</smiles> <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1</smiles> is Fluo-3. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-).


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C</smiles> is endiandramide B, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C(C)=O)C(=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-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . It is a conjugate acid of 2-methylacetoacetyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC=3OC=CC3)Cl</smiles> <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC=3OC=CC3)Cl</smiles> is 4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(2-furanylmethyl)-. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


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[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.


The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\C=C\C(O)=O</smiles> <smiles>[H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\C=C\C(O)=O</smiles> is endiandric acid L, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C(=C/C(=C(\\C(=O)[O-])/N)/C(=O)[O-])\\C=O</smiles> is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O</smiles> is endiandric acid K, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC=C(C)C(=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 tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H]C(C)=C(C)C(O)=O</smiles> <smiles>[H]C(C)=C(C)C(O)=O</smiles> is A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. It has the role of metabolite . Its functional parent is 2-butenoic acid .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , methyl-branched fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[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)[NH3+]</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H]</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H]</smiles> is endiandramide A. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>[H]C(=O)C(C)CC</smiles> <smiles>[H]C(=O)C(C)CC</smiles> is A methylbutanal in which the methyl substituent is at position 2. It has the role of volatile oil component . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite .  It is also related to or classified as 2-methyl-branched fatty aldehyde  . It is also related to or classified as methylbutanal .


The molecule <smiles>CC1=C[C@H]2C3=C(C=CC(=C3)O)O[C@@]4(C1)[C@@]2(C(=O)C=CC4=O)CC=C(C)C</smiles> is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> is tsangibeilin B, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CSc1nc(N)nc(NC(C)(C)C)n1</smiles> <smiles>CSc1nc(N)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has the role of antifouling biocide . It has the role of marine xenobiotic metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as diamino-1,3,5-triazine .


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is methyl 13-sophorosyloxydocosanoate. It is also related to or classified as sophoroside  . It is also related to or classified as methyl ester  . It is also related to or classified as sophorolipid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-).


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]</smiles> is tsangibeilin A, rac-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>[O-]C(=O)CCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. 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 glutarate .


The molecule <smiles>C1CC([NH2+]C1)C(=O)O</smiles> is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> is Operculinoside D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(N)COc1c(C)cccc1C</smiles> <smiles>CC(N)COc1c(C)cccc1C</smiles> is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has the role of anti-arrhythmia drug . It is also related to or classified as aromatic ether , primary amino compound .


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C\\C=C\\C1C(O1)CCCCCC(=O)[O-])O</smiles> is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> is Operculinoside C. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> <smiles>O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> is an idazoxan that has R configuration. It is also related to or classified as idazoxan  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N</smiles> is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C</smiles> is Operculinoside B. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)[O-]</smiles> is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C</smiles> is Operculinoside A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>OC(C([O-])=O)C([O-])=O</smiles> <smiles>OC(C([O-])=O)C([O-])=O</smiles> is hydroxymalonate(2-). Its functional parent is malonate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as hydroxymalonate .


The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.


The molecule <smiles>CC(C)CCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.


The molecule <smiles>[H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C</smiles> is Leubethanol. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).


The molecule <smiles>CCN(CC)CC(=O)NC1=C(C=CC=C1C)C</smiles> is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A   proanthocyanidin isolated from the bark of Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12</smiles> <smiles>Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12</smiles> is dapiprazole. It has the role of antipsychotic agent . It has the role of alpha-adrenergic antagonist . It has the role of miotic . It has the role of ophthalmology drug . It is also related to or classified as pyridines , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino trisaccharide .


The molecule <smiles>[N-]=O</smiles> <smiles>[N-]=O</smiles> is an inorganic anion resulting from the addition of an electron to nitric oxide. It is also related to or classified as nitrogen oxide , monovalent inorganic anion .


The molecule <smiles>CC(C)(C=C)[C@]12C=C(C(=O)N\\3[C@@]1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC</smiles> is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin  found in Cinnamomum cassia and Parameria laevigata. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of precorrin-8X(7-) . It is also related to or classified as precorrin .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O</smiles> is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide.


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin found in Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>O\C(=C/C=C/CC([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C/C=C/CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCCCCCCC/C=C\\CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O</smiles> is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>C=1C(=CC=C(C1)N(C)C)C2N(C(=O)CS2)C3=CC=CC(=N3)C</smiles> <smiles>C=1C(=CC=C(C1)N(C)C)C2N(C(=O)CS2)C3=CC=CC(=N3)C</smiles> is 2-(4-Dimethylaminophenyl)-3-(6-methyl-2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)CC(=O)[O-])Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid.


The molecule <smiles>CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O</smiles> <smiles>CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O</smiles> is Paecilocin D. It has the role of metabolite . It is also related to or classified as indanones .


The molecule <smiles>[H+].OC(CCC([O-])=O)C([O-])=O</smiles> <smiles>[H+].OC(CCC([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 2-hydroxyglutaric acid. Its functional parent is glutarate(1-) . It is a conjugate acid of 2-hydroxyglutarate(2-) . It is also related to or classified as 2-hydroxyglutarate , dicarboxylic acid monoanion .


The molecule <smiles>CCC(C)C(=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>CCC(C)C(=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 short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is 2-methylbutyric acid . It is a conjugate acid of 2-methylbutanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>C(=C(/C(=O)[O-])\\Cl)\\C(=O)C(C(=O)[O-])Cl</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid.


The molecule <smiles>CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12</smiles> <smiles>CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12</smiles> is Paecilocin C, (rel)-. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.


The molecule <smiles>CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12</smiles> <smiles>CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12</smiles> is Paecilocin B, (rel)-. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of precorrin-3B(7-) . It is a conjugate acid of precorrin-3B(6-) . It is also related to or classified as precorrin .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12</smiles> <smiles>CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12</smiles> is Paecilocin A. It has the role of metabolite . It is also related to or classified as isobenzofuranone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O</smiles> is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)[O-])[NH3+])NC=O</smiles> is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine.


The molecule <smiles>CC(=O)\C=C\c1cccc2C(=O)OCCc12</smiles> <smiles>CC(=O)\C=C\c1cccc2C(=O)OCCc12</smiles> is Swerilactone O. It has the role of metabolite . Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> <smiles>[H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of precorrin-6Y(6-) . It is also related to or classified as precorrin .


The molecule <smiles>CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1</smiles> <smiles>CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1</smiles> is M3. It has the role of metabolite . It has the role of antifouling biocide . It is also related to or classified as diamine  .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O</smiles> is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-).


The molecule <smiles>CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12</smiles> <smiles>CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12</smiles> is Swerilactone N. It has the role of metabolite . It is also related to or classified as 2-benzopyran .


The molecule <smiles>OC(=O)C\C=C\CC(=O)C(O)=O</smiles> <smiles>OC(=O)C\C=C\CC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is a conjugate acid of 2-oxohept-4-ene-1,7-dioate . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , olefinic compound .


The molecule <smiles>O1C2=C(OC(C=3NCCN3)C1)C=CC=C2</smiles> <smiles>O1C2=C(OC(C=3NCCN3)C1)C=CC=C2</smiles> is A benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has the role of alpha-adrenergic antagonist . It is also related to or classified as imidazolines , benzodioxine .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(NCCCCCCCCN)O)O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is a nucleoside triphosphate analogue and a GTP.


The molecule <smiles>C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O</smiles> <smiles>C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O</smiles> is Swerilactone M. It has the role of metabolite . It is also related to or classified as 2-benzopyran .


The molecule <smiles>O([C@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO</smiles> <smiles>O([C@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO</smiles> is an alpha-D-Galf-(1->2)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactofuranose . Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galf-(1->2)-D-Galp  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-mannuronate in which the anomeric centre of the mannuronate fragment has alpha-configuration. It is a conjugate base of a GDP-alpha-D-mannuronic acid.


The molecule <smiles>C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O</smiles> <smiles>C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O</smiles> is Swerilactone L, (rel)-. It has the role of metabolite . It is also related to or classified as pyranopyranone .


The molecule <smiles>C=1C(C2SCC(=O)N2C3=CC=CC(=N3)C)=CC=C(C1)C4=CC=CN=C4</smiles> <smiles>C=1C(C2SCC(=O)N2C3=CC=CC(=N3)C)=CC=C(C1)C4=CC=CN=C4</smiles> is 3-(6-Methylpyridin-2-yl)-2-(4-pyridin-3-ylphenyl)-1,3-thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as phenylpyridine .


The molecule <smiles>OC(=O)CCC(=C)C(O)=O</smiles> <smiles>OC(=O)CCC(=C)C(O)=O</smiles> is A dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. Its functional parent is glutaric acid . It is a conjugate acid of 2-methylideneglutarate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C</smiles> is an indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide. It has a role as a serotonergic antagonist. It is an indolyl carboxylate ester, a member of piperidines and a sulfonamide.


The molecule <smiles>COc1ccc(\C=C\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(\C=C\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> is 3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O</smiles> is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has a role as an epitope.


The molecule <smiles>COc1ccc(\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> is 3-(3,4-dimethoxyphenyl)-4-[(Z)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C(O)=O)C(=C)C(O)=O</smiles> <smiles>CC(C(O)=O)C(=C)C(O)=O</smiles> is A  dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. Its functional parent is succinic acid . It is a conjugate acid of 2-methylene-3-methylsuccinate(2-) . It is also related to or classified as dicarboxylic acid , olefinic compound .


The molecule <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> is flunisolide. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of anti-asthmatic drug . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid , cyclic ketal .


The molecule <smiles>C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.


The molecule <smiles>CN(C)CCN(C)C</smiles> is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has a role as a chelator and a catalyst.


The molecule <smiles>C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O</smiles> <smiles>C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O</smiles> is viridaphin A1 glucoside. It has the role of metabolite . It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C\C(=C/C([O-])=O)C([O-])=O</smiles> <smiles>C\C(=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is fumarate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O</smiles> is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>OP(O)=O</smiles> <smiles>OP(O)=O</smiles> is A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has the role of fungicide . It is a conjugate acid of phosphonate(1-) . It is also related to or classified as phosphonic acids , phosphorus oxoacid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylofuranose . It is also related to or classified as glycosylxylose .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> is A glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranosyl derivative.  It is also related to or classified as D-galactoside  . It is also related to or classified as partially-defined glycan , acetamides , glycosyl alditol derivative .


The molecule <smiles>C=CCO[C@@]1(C[C@H](C=C(O1)[C@@H](CO)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O</smiles> is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O</smiles> <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O</smiles> is A muconic semialdehyde having a hydroxy substituent at the 2-position. It is a conjugate acid of 2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C\C(=C\C(O)=O)C(O)=O</smiles> <smiles>C\C(=C\C(O)=O)C(O)=O</smiles> is A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has the role of human metabolite . Its functional parent is maleic acid . It is a conjugate acid of citraconate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


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


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((R)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(=NOC)C(C)C</smiles> <smiles>[H]C(=NOC)C(C)C</smiles> is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. Its functional parent is 2-methylpropanal oxime . It is also related to or classified as oxime O-ether  .


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid. It is also related to or classified as sophorolipid .


The molecule <smiles>C(CC([C@H](C(=O)O)N)O)[C@@H](C(=O)O)N</smiles> is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. It is an amino dicarboxylic acid, a 3-hydroxy carboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a meso-2,6-diaminopimelic acid.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(=O)O)(N)O</smiles> is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.


The molecule <smiles>CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C</smiles> is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a withanolide, an enone, a delta-lactone, a secondary alcohol, a tertiary alcohol, a 4-hydroxy steroid, a 20-hydroxy steroid, an ergostanoid and an epoxy steroid.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)OC4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)OC4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>OC(CO[C@@H]1O[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]1O)CO)CO</smiles> <smiles>OC(CO[C@@H]1O[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]1O)CO)CO</smiles> is A glycosylglycerol that is 1-O-(beta-D-glucosyl)glycerol in which the hydroxy group at position 4 of the glucose ring has been converted to the corresponding beta-D-galactopyranoside. Its functional parent is beta-lactose . It is also related to or classified as glycosylglycerol .


The molecule <smiles>[H]C(=NO)C(C)C</smiles> <smiles>[H]C(=NO)C(C)C</smiles> is an aldoxime derived from 2-methylpropanal. Its functional parent is isobutyraldehyde . It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>CC(C)N=C(N)/N=C(\\N)/NC1=CC=C(C=C1)Cl</smiles> is a biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. It has a role as an antimalarial, an antiprotozoal drug and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a member of biguanides and a member of monochlorobenzenes.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)O[C@@H]4O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)O[C@@H]4O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is suvanine's sodium salt. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC3=CN=CC=C3)Cl</smiles> <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC3=CN=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(3-pyridylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CN(C)C(N)=N.[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> <smiles>CN(C)C(N)=N.[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is Suvanine. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(N)C(C)C</smiles> <smiles>C(N)C(C)C</smiles> is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has the role of plant metabolite . It is also related to or classified as alkylamines .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a GDP. It is a conjugate base of a 7-methylguanosine 5'-diphosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-diphosphate(2-).


The molecule <smiles>[Na+].C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\CCC(CCCc1ccoc1)COS([O-])(=O)=O</smiles> <smiles>[Na+].C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\CCC(CCCc1ccoc1)COS([O-])(=O)=O</smiles> is Halisulfate 2. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO</smiles> is a triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It derives from a hydride of an oleanane.


The molecule <smiles>[Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C/Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C/Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C</smiles> is sodium(2R,3R,Z)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)non-7-en-2-yl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)C([O-])=O</smiles> <smiles>CC(C)C([O-])=O</smiles> is A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is propionate .  It is also related to or classified as fatty acid anion 4:0  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>C1=CSC=C1C=O</smiles> is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.


The molecule <smiles>CCC(=O)N(CC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)N(CC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-38168. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC(=O)NC(NC(N)=O)C([O-])=O</smiles> <smiles>NC(=O)NC(NC(N)=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the  conjugate base of allantoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as ureas .