The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , heptasaccharide derivative .


The molecule <smiles>C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)[C@@]4(C)CO</smiles> <smiles>C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)[C@@]4(C)CO</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 4alpha-hydroxymethyl steroid  .   It is also related to or classified as pentol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O</smiles> is zymosterol intermediate 1c. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is zymosterol . It is also related to or classified as ketone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> <smiles>C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as pentacyclic triterpenoid , tetrol , cyclic terpene ketone .


The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 15-hydroxypalmitate.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has the role of metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as ergot alkaloid .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)[C@H](CC)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)[C@H](CC)OC(C)=O</smiles> is Mammea E/BB. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2</smiles> is aconitane. It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent .


The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-).


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


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> is Mammea A/BB, (-)-. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>COC(=O)CNC(=O)C1=CC=CC=C1</smiles> is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine.


The molecule <smiles>CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O</smiles> is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid and a methyl ketone.


The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)O</smiles> is a pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration. It is a pentadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1</smiles> is Mammea A/BA. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC)C=C3)CO</smiles> is (E)-4'-Methylresveratrol 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a trans-2-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-2-enoyl-CoA(4-).


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has the role of metabolite . It is also related to or classified as ergot alkaloid .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> is Mammea A/AB, (-)-. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>[Na+].COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> <smiles>[Na+].COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has the role of immunosuppressive agent . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. 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 secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> <smiles>CC(C)CC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O</smiles> is Mammea A/AA. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is zymosteryl palmitoleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as zymosterol ester  .


The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C</smiles> is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has a role as a metabolite. It is an enantiomer of a (-)-beta-caryophyllene.


The molecule <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is an antiviral lignan isolated from Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by a dihydroxybenzyl and hydroxyphenyl groups at position 2 and 5 respectively (the 2R,3S,4R,5R stereoisomer). It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as oxolanes .


The molecule <smiles>CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea B/BB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CCC/C=C/C=O</smiles> is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.


The molecule <smiles>C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.


The molecule <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has the role of antiviral agent . It has the role of metabolite . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes .


The molecule <smiles>CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea B/BA. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>O1[C@@H](CC2=C1C=CC3=C2OC(=O)C=C3)C(=C)C</smiles> <smiles>O1[C@@H](CC2=C1C=CC3=C2OC(=O)C=C3)C(=C)C</smiles> is A furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has the role of plant metabolite . It is also related to or classified as furanocoumarin , olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate.


The molecule <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> is Mammea B/AB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(O)C(=O)C)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(O)C(=O)C)C)[H])[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of progestin . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> <smiles>CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> is 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC1=CC(=CC(=C1C(=O)O)O)O</smiles> is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate.


The molecule <smiles>CN1C=CNC1=S</smiles> is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.


The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])O)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])O)[H]</smiles> is A diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. 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 secondary alcohol  . It is also related to or classified as diterpene alkaloid , tetrol , bridged compound , organic heteropolycyclic compound , diether , tertiary amino compound .


The molecule <smiles>CCCCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea C/BB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is a glucosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)C[NH+]2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)C[NH+]2C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is a conjugate acid of fumigaclavine B . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C1=NC(=C(N1)C(=O)O)N</smiles> is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.


The molecule <smiles>C1C2C(=C(C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)[O-])OP(=O)(O1)[O-]</smiles> is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is a conjugate base of a precursor Z(1-).


The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=O)[C@@H](C(=C4N3)C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)O)C)C(=O)OC)C</smiles> is a member of the class of pheophorbides ontained by formal epoxidation of pheophorbide a. It is a pheophorbide and an epoxide. It derives from a pheophorbide a. It is a conjugate acid of an epoxypheophorbide a(1-).


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is a conjugate acid of fumigaclavine A . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12</smiles> is Mammea C/AB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.


The molecule <smiles>OCCN1CCOCC1</smiles> <smiles>OCCN1CCOCC1</smiles> is A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is also related to or classified as primary alcohol  . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> <smiles>CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12</smiles> is Mammea C/AA. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. 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 secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1</smiles> <smiles>ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1</smiles> is Ethyl 4'-chloro-3-biphenylcarboxylate.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has the role of protein synthesis inhibitor . It is also related to or classified as oligonucleotide  .


The molecule <smiles>O=C(NCC(O)=O)C=1C(N)=CC=CC1</smiles> <smiles>O=C(NCC(O)=O)C=1C(N)=CC=CC1</smiles> is 2-Aminohippuric acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea F/BA, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.


The molecule <smiles>C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]</smiles> is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).


The molecule <smiles>O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O</smiles> is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea F/BB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC[C@H]1CCCCCC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as UDP-N-acetyl-D-galactosamine(2-)  .


The molecule <smiles>Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has the role of antioxidant . It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of angiogenesis modulating agent . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.


The molecule <smiles>CCCCCCC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid.


The molecule <smiles>[O-][N+](=O)c1ncc[nH]1</smiles> <smiles>[O-][N+](=O)c1ncc[nH]1</smiles> is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has the role of antitubercular agent . Its functional parent is 1H-imidazole . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> is Agatharesinol acetonide. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC</smiles> is A dithiophosphatidylcholine that is sn-dithiophosphatidylcholine in which the acyl substituents at S-1 and S-2 are both heptanoyl. It is also related to or classified as dithiophosphatidylcholine .


The molecule <smiles>OC=1C=C(NCC)C(=CC1O)C(=O)N</smiles> <smiles>OC=1C=C(NCC)C(=CC1O)C(=O)N</smiles> is 2-(Ethylamino)-4,5-dihydroxybenzamide. Its functional parent is anthranilic acid . It is also related to or classified as benzamides .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1</smiles> is Sequosempervirin F. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine.


The molecule <smiles>CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O</smiles> <smiles>CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O</smiles> is A polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine  with the alcohol group of the threonine residue. It has the role of calcium-dependent antibiotics . It has the role of antibacterial drug . It has the role of bacterial metabolite .   It is also related to or classified as macrolide  .  It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , lipopeptide antibiotic , lipopeptide .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of phytotoxin . It has the role of plant metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(OC)c1</smiles> is Sequosempervirin D. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD.


The molecule <smiles>CCOc1ccccc1</smiles> <smiles>CCOc1ccccc1</smiles> is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group. It is also related to or classified as aromatic ether .


The molecule <smiles>COc1cc(ccc1O)[C@H](\C=C\c1ccc(O)cc1)[C@H](O)CO</smiles> <smiles>COc1cc(ccc1O)[C@H](\C=C\c1ccc(O)cc1)[C@H](O)CO</smiles> is Sequosempervirin B. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O</smiles> is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=O)C)O)(C)C</smiles> is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone.


The molecule <smiles>Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O</smiles> <smiles>Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O</smiles> is A naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has the role of histological dye . It is also related to or classified as naphthols , C-nitro compound .


The molecule <smiles>[H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is 8beta-hydroxy-isopimar-15-en-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having linoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>[O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O</smiles> is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is also related to or classified as biphenyls , C-nitro compound .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](\C=C\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](\C=C\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=CC(=CC(=C1N)C)O</smiles> is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid.


The molecule <smiles>S1C(\C=C\CC(OC)=O)=CC=C1</smiles> <smiles>S1C(\C=C\CC(OC)=O)=CC=C1</smiles> is Methyl (3E)-4-(2-thienyl)-3-butenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)C1=NCCC1</smiles> <smiles>CC(=O)C1=NCCC1</smiles> is A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has the role of metabolite . It has the role of flavouring agent . It has the role of Maillard reaction product . It is also related to or classified as pyrroline  . It is also related to or classified as acylimine , methyl ketone .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.


The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 12S,13S-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine.


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  .     It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , aromatic ether , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>[O-][N+](=O)c1cccc(I)c1</smiles> <smiles>[O-][N+](=O)c1cccc(I)c1</smiles> is A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.  It is also related to or classified as organoiodine compound  . It is also related to or classified as C-nitro compound .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)[O-])O)O</smiles> is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline.


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as pentol  .  It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , bridged compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C(=O)O)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\C=C/c1ccc(O)cc1</smiles> is 8alpha-hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H](CC1=CC=CC=C1)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.


The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a L-alpha-phenylglycine.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O</smiles> is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate.


The molecule <smiles>Oc1ccc([N+]([O-])=O)c2cccnc12</smiles> <smiles>Oc1ccc([N+]([O-])=O)c2cccnc12</smiles> is A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of antifungal agent . It has the role of renal agent . It is also related to or classified as C-nitro compound , monohydroxyquinoline .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C</smiles> is 3-acetoxylabda-8(20),13-dien-15-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)OC)O</smiles> is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.


The molecule <smiles>O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O</smiles> <smiles>O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O</smiles> is N2,N6-Bis{[(2-methyl-2-propanyl)oxy]carbonyl}lysine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C1C[C@H](O[C@@H]1COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=O)(O)O)O)O</smiles> is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3</smiles> <smiles>O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3</smiles> is A naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. Its functional parent is 4-nitrophenol . It is also related to or classified as naphthoate ester .


The molecule <smiles>C1=C(C(=O)C(=CC1=O)Cl)O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).


The molecule <smiles>FC(F)(F)C1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> <smiles>FC(F)(F)C1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-[4-(trifluoromethyl)phenyl]ethanol. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F</smiles> <smiles>Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has the role of antiparasitic agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of tyrosine kinase inhibitor . It has the role of prodrug . It has the role of hepatotoxic agent . It has the role of EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor . It has the role of pyrimidine synthesis inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as isoxazoles  . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from an oleic acid and a palmitoleic acid.


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)CN</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)CN</smiles> is L-Normetanephrine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. Its functional parent is NADP zwitterion . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>CC1=CC=C(C=C1)CO</smiles> is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance.


The molecule <smiles>OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1</smiles> <smiles>OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1</smiles> is A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a  6-fluorochroman-2-yl group.  It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as chromanes , secondary amino compound .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-).


The molecule <smiles>S1S[C@@]2(NC([C@]1(N(C)C2=O)C(C)C)=O)[C@@H](O)C=3C4=C(C=CC=C4)NC3</smiles> <smiles>S1S[C@@]2(NC([C@]1(N(C)C2=O)C(C)C)=O)[C@@H](O)C=3C4=C(C=CC=C4)NC3</smiles> is Phaeosphaone A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>CCCCCCC/C=C/C(CCCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).


The molecule <smiles>CCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA.


The molecule <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is A hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of allarate(1-) . It is also related to or classified as hexaric acid .


The molecule <smiles>O\C(=C\C=C/C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C\C=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>C1=CN=CC(=C1N)C(=O)O</smiles> is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a 4-aminopyridine and a nicotinic acid.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3.


The molecule <smiles>C1[C@@H](NCS1)C(=O)O</smiles> is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid.


The molecule <smiles>CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer). It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O)C)CO)O)O)O</smiles> is a branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC#CCCCCC(=O)O</smiles> is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid.


The molecule <smiles>C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2</smiles> <smiles>C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2</smiles> is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has the role of autoinducer . It has the role of bacterial metabolite . It is also related to or classified as organic anion .


The molecule <smiles>OCC(O)C(O)=O</smiles> <smiles>OCC(O)C(O)=O</smiles> is A trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has the role of fundamental metabolite . Its functional parent is propionic acid . It is a conjugate acid of glycerate . It is also related to or classified as trionic acid .


The molecule <smiles>OCCCCCCCCCC=C</smiles> <smiles>OCCCCCCCCCC=C</smiles> is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is also related to or classified as primary alcohol  . It is also related to or classified as medium-chain fatty alcohol , alkenyl alcohol .


The molecule <smiles>CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C</smiles> is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.


The molecule <smiles>[O-]C(=O)C\C=C/C(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C\C=C/C(=O)C([O-])=O</smiles> is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is also related to or classified as 2-oxohex-3-enedioate  .


The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)O)O</smiles> is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-).


The molecule <smiles>CCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCC=C</smiles> is an alkene that is undecane containing one double bond located at position 1. It has the role of plant metabolite . It is also related to or classified as alkene  .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)O</smiles> is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.


The molecule <smiles>C1C=C1</smiles> is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.


The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O</smiles> is A C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It contains a propafenone(1+).


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC</smiles> <smiles>[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 7, 9, 11 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(O2)C4(C5C(=CC(=O)C5(C(=O)C4=C(C3=O)O)C)C)C)O</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.


The molecule <smiles>Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> <smiles>Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .


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)CCCCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-).


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane.


The molecule <smiles>C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O</smiles> <smiles>C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O</smiles> is A phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. Its functional parent is bisphenol A .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)OO2)OO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine.


The molecule <smiles>Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> <smiles>Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is a conjugate acid of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C</smiles> is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has the role of human blood serum metabolite . It is a conjugate acid of N-acetyl-3-methyl-L-histidinate . It is also related to or classified as N-acetyl-L-amino acid , L-histidine derivative .


The molecule <smiles>COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)[O-])C(C=O)C(C=O)O</smiles> is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion , leukotriene anion .


The molecule <smiles>CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N</smiles> is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.


The molecule <smiles>Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> <smiles>Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C</smiles> is A hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has the role of prodrug . It has the role of dopamine agonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid.


The molecule <smiles>C1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)C=2C(=CC=CC2)C(F)(F)F</smiles> <smiles>C1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)C=2C(=CC=CC2)C(F)(F)F</smiles> is A pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is also related to or classified as methyl ester  .  It is also related to or classified as dihydropyridine  . It is also related to or classified as C-nitro compound , (trifluoromethyl)benzenes .


The molecule <smiles>C(CS(=O)(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is a tautomer of a taurocyamine.


The molecule <smiles>C1=C(NC(=O)NC1=O)CC(=O)O</smiles> is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It derives from a uracil and an acetic acid.


The molecule <smiles>CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> <smiles>CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC</smiles> is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan.


The molecule <smiles>S([C@@]1(N(C(=O)[C@](O)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@](O)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O</smiles> is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is a hydroxycoumarin and a polyphenol.


The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.


The molecule <smiles>COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. It is a pentahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a gossypetin. It is a conjugate acid of a 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate.


The molecule <smiles>C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> <smiles>C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is a conjugate acid of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-).


The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1</smiles> <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1</smiles> is A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has the role of endocrine disruptor . It has the role of xenobiotic . It has the role of xenoestrogen . It has the role of environmental contaminant . It is also related to or classified as bisphenol .


The molecule <smiles>CCCCCCCCCC[C@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 2-hydroxylauric acid. It is a 2-hydroxydodecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxylauric acid.


The molecule <smiles>CC1=C[C@@H]([C@](CC1)(C)/C=C/C2=C(C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O</smiles> is a hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has a role as a plant metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor.


The molecule <smiles>CCCCC\C=C\C=C1\C=C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C\C=C1\C=C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). Its functional parent is prostaglandin D2 . It is also related to or classified as prostaglandins D  .


The molecule <smiles>CO[C@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC)O)O)CO)CO)O</smiles> is a disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. It derives from an alpha-mannobiose.


The molecule <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH3+])O</smiles> <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH3+])O</smiles> is conjugate acid of L-normetanephrine; major microspecies at pH 7.3. It is a conjugate acid of L-Normetanephrine . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.


The molecule <smiles>CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is (2R,3S)-3-isopropylmalate(2-). It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3-isopropylmalate(2-)  . It is also related to or classified as 2-hydroxydicarboxylate(2-)  .


The molecule <smiles>C1=NC2=C(NC(=O)NC2=O)N=N1</smiles> is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.


The molecule <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. Its functional parent is arachidonic acid . Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is a conjugate acid of 19-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F</smiles> is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore and an ATP synthase inhibitor. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It derives from a hydrazonomalononitrile.


The molecule <smiles>CC(C(=O)[O-])C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate.


The molecule <smiles>C1=CC(=CC=C1C2=CC=C(C=C2)O)O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.


The molecule <smiles>Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> <smiles>Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is A hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has the role of prodrug . It has the role of dopamine agonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.


The molecule <smiles>C1C[C@H](C[NH2+]C1)C(=O)N</smiles> is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of a (R)-nipecotamide.


The molecule <smiles>[C@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> <smiles>[C@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> is A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (S)-configuration. It is also related to or classified as methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H](C[C@H](O3)CO)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.


The molecule <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has the role of human metabolite . It is a conjugate acid of 13,14-dihydro-15-oxolipoxin A4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid , trienoic fatty acid .


The molecule <smiles>C/C=C(\\C)/C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)OC)CO)NC(=O)C)O)O</smiles> is a branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has a role as an epitope.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)C</smiles> is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate.


The molecule <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a conjugate acid of 15-oxolipoxin A4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid , lipoxin .


The molecule <smiles>CC(=O)N[C@@H](CSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1</smiles> is A steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has the role of cholinergic antagonist . It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as acetate ester  . It is also related to or classified as steroid ester .


The molecule <smiles>[C@@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> <smiles>[C@@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> is A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (R)-configuration. It is also related to or classified as methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate  .


The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a seneciphylline.


The molecule <smiles>CCCCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>CC(CC(=O)O)N</smiles> is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.


The molecule <smiles>CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It derives from a pyraflufen.


The molecule <smiles>C(CCCCCC)CC(C(=O)[O-])O</smiles> <smiles>C(CCCCCC)CC(C(=O)[O-])O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage. It is a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O</smiles> is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite and a plant metabolite. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-).


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O)O</smiles> is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-).


The molecule <smiles>C[C@@]12CCCC([C@H]3[C@@H]1[C@@H](C[C@@]2([C@@H]3O)C)O)(C)C</smiles> is a sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has a role as a fungal metabolite and a mycotoxin. It is a sesquiterpenoid, a diol, a carbotricyclic compound and a secondary alcohol.


The molecule <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC(O)=O)=O</smiles> <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC(O)=O)=O</smiles> is A bile acid glycine conjugate having hyocholic acid as the bile acid component. It has the role of human metabolite . Its functional parent is hyocholic acid . It is a conjugate acid of glycohyocholate . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).


The molecule <smiles>Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> <smiles>Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C(C/C(=C/C(=O)[O-])/C(=O)[O-])CC(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-dihomoaconitic acid.