The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H]</smiles> <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H]</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of N-demethylindolmycin . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O</smiles> <smiles>CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O</smiles> is comosusol A. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>[NH4+].[NH4+].P(O)([O-])(O)=O.S(=O)([O-])(O)=O</smiles> <smiles>[NH4+].[NH4+].P(O)([O-])(O)=O.S(=O)([O-])(O)=O</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has the role of fertilizer . It is also related to or classified as inorganic phosphate , inorganic sulfate salt , ammonium salt .


The molecule <smiles>CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl</smiles> is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.


The molecule <smiles>CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C</smiles> is 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione. It has the role of metabolite . It is also related to or classified as prenylquinone .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.


The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-(Benzothiophen-2-ylmethyl)-5-iodo-indoline-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as hydroxynaphthoquinone .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC</smiles> is A disaccharide derivative consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position. It is also related to or classified as disaccharide derivative .


The molecule <smiles>OC(=O)C(\O)=C\c1ccc(O)cc1</smiles> <smiles>OC(=O)C(\O)=C\c1ccc(O)cc1</smiles> is A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite . Its functional parent is acrylic acid . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(C)(C)C=C</smiles> is 2-(3-methylbut-2-enyl)-4-(2-methylbut-3-en-2-yl)phenol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).


The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as hydroxynaphthoquinone .


The molecule <smiles>CCCC</smiles> <smiles>CCCC</smiles> is A straight chain alkane composed of 4 carbon atoms. It has the role of food propellant . It has the role of refrigerant .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</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 the role of plant metabolite . Its functional parent is 19alpha-hydroxyasiatic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , tetrol , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O</smiles> is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.


The molecule <smiles>[O-]C(=O)CF</smiles> <smiles>[O-]C(=O)CF</smiles> is A haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. Its functional parent is acetate . It is also related to or classified as haloacetate(1-)  .


The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> is A  pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .


The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3</smiles> <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3</smiles> is 1-(1-Benzofuran-2-ylmethyl)-5-iodoindole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as benzofurans .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2C(F)(F)F</smiles> is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as phenolate anion .


The molecule <smiles>OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anhydro sugar of D-glucitol. It has the role of human metabolite . Its functional parent is D-glucitol . It is also related to or classified as anhydro sugar .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> is A  pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is asiatic acid . It is also related to or classified as pentacyclic triterpenoid , tetrol , hydroxy monocarboxylic acid .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])S(=O)(=O)[O-]</smiles> is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.


The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as hydroxynaphthoquinone .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O</smiles> is A deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has the role of Escherichia coli metabolite . Its functional parent is D-ribulose . Its functional parent is anthranilic acid . It is a conjugate acid of 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) . It is also related to or classified as deoxyribulose phosphate .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C9=CC(=C(C(=C9)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.


The molecule <smiles>[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> <smiles>[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as benzothiazolium ion .


The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as hydroxynaphthoquinone .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .


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


The molecule <smiles>O=C1O[C@](O)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> <smiles>O=C1O[C@](O)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin F. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C=O</smiles> is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite.


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , tetrol , hydroxy monocarboxylic acid .


The molecule <smiles>COC(C)C[197Hg]Cl</smiles> <smiles>COC(C)C[197Hg]Cl</smiles> is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent .  It is also related to or classified as chlormerodrin  . It is also related to or classified as isotopically modified compound .


The molecule <smiles>ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1</smiles> <smiles>ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1</smiles> is N-Cyclopentyl-2-(N-methyl3-chlorobenzenesulfonamido)acetamide. It has the role of anticoronaviral agent . It is also related to or classified as sulfonamide  .


The molecule <smiles>O=C1O[C@](OC)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> <smiles>O=C1O[C@](OC)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin G. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


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)C4C(CCCC4=O)O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-).


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O</smiles> is A phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as phenolate anion .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>COc1ccc(cc1OC)C(O)CO</smiles> <smiles>COc1ccc(cc1OC)C(O)CO</smiles> is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is also related to or classified as primary alcohol  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as ethanediol , aromatic ether .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CS)N)O)N</smiles> is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2</smiles> is A cell permeable inhibitor for caspase proteases. It has the role of protease inhibitor . It is also related to or classified as tripeptide  .


The molecule <smiles>O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A linear trisaccharide derivative consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit. It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O</smiles> <smiles>C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O</smiles> is A triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as terpene lactone , triterpenoid saponin , monosaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE.


The molecule <smiles>Cc1nnc(-c2ccccc2)c(=O)n1N</smiles> <smiles>Cc1nnc(-c2ccccc2)c(=O)n1N</smiles> is A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 1,2,4-triazines .


The molecule <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> is A pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is also related to or classified as pyridinium salt , organic bromide salt .


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 an idarate(2-) that is the conjugate base of L-idarate(1-). It is also related to or classified as idarate(2-) .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O</smiles> <smiles>C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O</smiles> is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , triol , oxo monocarboxylic acid , methyl ketone .


The molecule <smiles>[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O</smiles> <smiles>[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O</smiles> is the L-enantiomer of idaric acid. It is a conjugate acid of L-idarate(1-) . It is also related to or classified as idaric acid .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F</smiles> is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone.


The molecule <smiles>[C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O</smiles> <smiles>[C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O</smiles> is major species at pH 7.3. Its functional parent is 3',5'-cyclic GMP(1-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> is 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide. It is also related to or classified as pyridinium salt , hydroxypyrimidine , organic bromide salt .


The molecule <smiles>C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2</smiles> <smiles>C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2</smiles> is A  pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>C=1N=CNC1CC(C(=O)O)O</smiles> <smiles>C=1N=CNC1CC(C(=O)O)O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has the role of metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 2-hydroxypropanoic acid . It is a conjugate acid of 3-(imidazol-5-yl)lactate . It is also related to or classified as imidazoles , 2-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)[O-])[NH3+])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 trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.


The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is dGTP(4-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A disaccharide derivative consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position. It is also related to or classified as disaccharide derivative .


The molecule <smiles>C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O</smiles> <smiles>C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O</smiles> is an anionic fluorescent dye derived from sulforhodamine. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O</smiles> <smiles>C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O</smiles> is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , triol , methyl ketone .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)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](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CN1C=NC2=C1C(=O)NC(=O)N2C</smiles> is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.


The molecule <smiles>C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O</smiles> <smiles>C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>FCC=O</smiles> <smiles>FCC=O</smiles> is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has the role of cardiotoxic agent . Its functional parent is acetaldehyde . It is also related to or classified as aldehyde  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O</smiles> is Varv E. It has the role of metabolite . It is also related to or classified as polypeptide  .


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


The molecule <smiles>CCCCCCC(=O)N[C@@H](CCO)C(=O)O</smiles> is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine.


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is GTP(4-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC(CNC(N)=O)C[203Hg]Cl</smiles> <smiles>COC(CNC(N)=O)C[203Hg]Cl</smiles> is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent .  It is also related to or classified as chlormerodrin  . It is also related to or classified as isotopically modified compound .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby E. It has the role of metabolite . It is also related to or classified as polypeptide  .


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)[C@@H](C)CC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby D. It has the role of metabolite . It is also related to or classified as polypeptide  .


The molecule <smiles>CNCC(O)c1ccc(O)cc1</smiles> <smiles>CNCC(O)c1ccc(O)cc1</smiles> is A  phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has the role of alpha-adrenergic agonist . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as ethanolamines , phenethylamine alkaloid .


The molecule <smiles>[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> <smiles>[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> is an idarate(2-) that is the  conjugate base of D-idarate(1-). It is also related to or classified as idarate(2-) .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid.


The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-) . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O</smiles> is Vaby C. It has the role of metabolite . It is also related to or classified as polypeptide  .


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


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=C2C=CC(=C3)Br)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound.


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NCC(O)c1ccc(O)cc1</smiles> <smiles>NCC(O)c1ccc(O)cc1</smiles> is A member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has the role of neurotransmitter . It is also related to or classified as phenylethanolamines , tyramines .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby B. It has the role of metabolite . It is also related to or classified as polypeptide  .


The molecule <smiles>CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC</smiles> is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.


The molecule <smiles>N1(C=2C(=CC=CC2[N+]([O-])=O)C(C1=O)=O)CC=3SC=4C=CC=CC4C3</smiles> <smiles>N1(C=2C(=CC=CC2[N+]([O-])=O)C(C1=O)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C1=NC2=C(N1)N=C(NC2=O)NC3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> <smiles>C1=NC2=C(N1)N=C(NC2=O)NC3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major species at pH 7.3. Its functional parent is guanine . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> is 1-(5-phospho-D-ribosyl)-ATP. It is a conjugate acid of 1-(5-phospho-D-ribosyl)-ATP(6-) . It is also related to or classified as 5-phosphoribosyl-ATP .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O</smiles> is Vaby A. It has the role of metabolite . It is also related to or classified as polypeptide  .


The molecule <smiles>OC1=C2N=CC=CC2=C(I)C=C1I</smiles> <smiles>OC1=C2N=CC=CC2=C(I)C=C1I</smiles> is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by iodine.  It is considered the drug of choice for treating asymptomatic or moderate forms of amoebiasis. It has the role of antiamoebic agent . It has the role of antibacterial agent . It has the role of antiprotozoal drug . It has the role of antiseptic drug . It is also related to or classified as organoiodine compound  . It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>[C@@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> <smiles>[C@@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> is A cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is also related to or classified as cyclitol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of  N. meningitis L3,7,9 type. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo  .


The molecule <smiles>C[C@H]1[C@@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C5C=C6C(=C(C(=C(O6)C)C)O)C(=C5C(=CC4=O)O)O)O)C</smiles> is a biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.


The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> is major species at pH 7.3. Its functional parent is 2'-deoxyguanosine . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H][C@]1(C[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]23[H])C(=O)OC)C(=O)O1)c1ccoc1</smiles> <smiles>[H][C@]1(C[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]23[H])C(=O)OC)C(=O)O1)c1ccoc1</smiles> is salvinorin A. It has the role of oneirogen . It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , glycosylrhamnose derivative .


The molecule <smiles>CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of fundamental metabolite . Its functional parent is guanine . It is also related to or classified as purines D-ribonucleoside  . It is also related to or classified as guanosines .


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](NC(C)=O)[C@H](O)O[C@H](CO)[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](NC(C)=O)[C@H](O)O[C@H](CO)[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 alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre; Lewis b. It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc  .


The molecule <smiles>COc1ccc(cc1O)C(C)=O</smiles> <smiles>COc1ccc(cc1O)C(C)=O</smiles> is isoacetovanillone. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)O[C@@H]4[C@@H]([C@H]([C@@H](OC4O)C)O)O)C)O)C)O)OC)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages.


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> is major species at pH 7.3. Its functional parent is guanosine . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC=4N=CNC4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(N)=[NH2+])NC([C@H](CCC(=O)N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CC6=CC=CC=C6)NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC=4N=CNC4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(N)=[NH2+])NC([C@H](CCC(=O)N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CC6=CC=CC=C6)NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> is apelin-17(6+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>COC(=O)c1c(C)cc(O)cc1O</smiles> <smiles>COC(=O)c1c(C)cc(O)cc1O</smiles> is orsellinic acid methyl ester. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>N(C(N)=N)C#N</smiles> <smiles>N(C(N)=N)C#N</smiles> is A guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has the role of nitrification inhibitor . It has the role of fertilizer . It has the role of explosive . It has the role of curing agent . It has the role of flame retardant . It is also related to or classified as nitrile  . It is also related to or classified as guanidines .


The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)CC)CC3C2)OC)=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)CC)CC3C2)OC)=O)C</smiles> is Hexaricin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-alanine.


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP([O-])(=O)[O-])(=O)[O-])O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP([O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is GDP(3-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) . It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide .


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


The molecule <smiles>O([C@H]1C(O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6)CO</smiles> <smiles>O([C@H]1C(O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6)CO</smiles> is Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N1([C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP([O-])(=O)[O-])C(=C(C(N)=S)N=C1)N</smiles> <smiles>N1([C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP([O-])(=O)[O-])C(=C(C(N)=S)N=C1)N</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-thiocarboxamide(2-). Its functional parent is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) . It is also related to or classified as thiocarboxamide .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-12).


The molecule <smiles>C1=NC(=O)NC(=C1F)N</smiles> is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It derives from a cytosine.


The molecule <smiles>CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1</smiles> is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.


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


The molecule <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C(O)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C(O)C(O)C(O)C1CO</smiles> is Aromadendrin 3,7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCCC4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCCC4</smiles> is LSM-39358. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12</smiles> is A myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has the role of epitope .  It is also related to or classified as D-glucosaminide  . It is also related to or classified as myo-inositol cyclic phosphate , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Rhamnocitrin 3-(5'''-p-coumarylapiosyl)-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a dodecanoic acid.


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)N)O)O)N)O)O)O</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an aminoglycoside, an amino disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and an octadeca-9,11-dienoate.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> is Nepitrin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is also related to or classified as D-glucosaminide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is the citrate salt of sildenafil. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It contains a sildenafil.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O)O</smiles> is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid.


The molecule <smiles>CCCCCCCc1[nH]c2ccccc2c(=O)c1O</smiles> <smiles>CCCCCCCc1[nH]c2ccccc2c(=O)c1O</smiles> is A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has the role of signalling molecule . It is also related to or classified as quinolone .


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


The molecule <smiles>CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC(=O)C3=C(N(C(=O)N(C3=O)C)CC(C)C)N</smiles> <smiles>CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC(=O)C3=C(N(C(=O)N(C3=O)C)CC(C)C)N</smiles> is 3,5-dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C</smiles> is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-).


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.


The molecule <smiles>C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC[N+](=O)[O-])O)O</smiles> is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)C(=O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O</smiles> is a quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has a role as a metabolite and an antiplasmodial drug. It is a glycosyloxyflavone, a trihydroxyflavone, an alpha-L-arabinofuranoside and a monosaccharide derivative. It derives from a gallic acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha-triol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>CCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)c1cccc(=O)c(O)c1</smiles> <smiles>CC(C)c1cccc(=O)c(O)c1</smiles> is A monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antiplasmodial drug . It has the role of plant metabolite .  It is also related to or classified as enol  . It is also related to or classified as monoterpenoid , cyclic ketone .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)N</smiles> is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C[NH+]=C(N)N</smiles> is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2C=O)O</smiles> is a member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is a member of naphthaldehydes and a member of naphthols.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is hexacosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It is a conjugate acid of a hexacosanedioate(2-). It derives from a hydride of a hexacosane.


The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)O)O</smiles> is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.


The molecule <smiles>CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F</smiles> is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent.


The molecule <smiles>CCCCC(=O)C1=CC=CC=C1</smiles> is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.


The molecule <smiles>CC/C(=C(/CC)\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O</smiles> is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an endocrine disruptor, an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor, an autophagy inducer and a calcium channel blocker. It is a polyphenol and an olefinic compound.


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O</smiles> is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether.


The molecule <smiles>C1=C(C(C=C(C1O)Cl)O)Cl</smiles> is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has the role of sweetening agent . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as glycosylfructose .


The molecule <smiles>O.O.O.[O-]S(=O)(=O)[O-].O=[V+2]</smiles> is a hydrate that is the trihydrate form of vanadyl sulfate. It has a role as a hypoglycemic agent and an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.


The molecule <smiles>CC(C)C(C(=O)OC)NC(=O)C</smiles> is a valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group. It has a role as a metabolite.


The molecule <smiles>COC1=CC=C(C=C1)C(=O)OC</smiles> is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid.


The molecule <smiles>COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O</smiles> is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has a role as a metabolite, an antileishmanial agent, an anti-inflammatory agent, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a dimethoxybenzene and a member of phenols. It derives from a trans-chalcone.


The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OCC</smiles> <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OCC</smiles> is Ethyl 4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-39327. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O</smiles> is the 6-O-methyl derivative of norlaudanosoline. Its functional parent is norlaudanosoline . It is also related to or classified as benzyltetrahydroisoquinoline .


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=C(O)C=C5)C</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=C(O)C=C5)C</smiles> is Kaempferol 3-(2''-(Z)-p-coumaroylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]OS(=O)(=O)S[H]</smiles> <smiles>[H]OS(=O)(=O)S[H]</smiles> is sulfurothioic S-acid. It has the role of mouse metabolite . It is a conjugate acid of hydroxidodioxidosulfidosulfate(1-) . It is also related to or classified as thiosulfuric acid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OCC(O)C(O)C5O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OCC(O)C(O)C5O</smiles> is Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N(CC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(CC(=O)O[C@@H](C(=O)N1)CC2=CC=CC=C2)C)[C@H](C)CC)CC3=CC=CC=C3)C</smiles> is a cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has a role as a metabolite, an antimycobacterial drug and an antimalarial. It is a cyclodepsipeptide and a macrocycle.


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


The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CC(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3.


The molecule <smiles>[NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1</smiles> <smiles>[NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (S)-3,5-dihydroxyphenylglycine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Kaempferol 3-sophoroside 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12CCC[C@](C1)([C@@H]3CC([C@H]3CC2)(C)C)O</smiles> is a carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer). It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a tertiary alcohol.


The molecule <smiles>C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)C=O)OC</smiles> is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde.


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)O</smiles> is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid.


The molecule <smiles>O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A magnesium salt of a bis-sulfonated phenylazonaphthalene. It has the role of fluorochrome . It is also related to or classified as magnesium salt , monoazo compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)CO</smiles> is Neolicuroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose . It is also related to or classified as beta-D-Glcp-(1->3)-D-Galp  .


The molecule <smiles>[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C</smiles> <smiles>[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C</smiles> is fumagalone. Its functional parent is cyclohexanone . It is also related to or classified as aldehyde  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2)CO</smiles> is 6-hydroxyflavone-alpha-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C1C(O)C(O)C(OC1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)C2O)C)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)C2O)C)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 3-(2''-rhamnosylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of dCTP(3-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-triphosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>C(=O)C(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a serine.


The molecule <smiles>CC(C)[C@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.


The molecule <smiles>CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl.Cl</smiles> is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tilorone(2+).


The molecule <smiles>O=C(OCCCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> <smiles>O=C(OCCCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354a. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has the role of fundamental metabolite . It is a conjugate acid of dGDP(3-) . It is also related to or classified as deoxyguanosine phosphate , purine 2'-deoxyribonucleoside 5'-diphosphate , guanyl deoxyribonucleotide .


The molecule <smiles>C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CS3)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and an olefinic compound.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-).


The molecule <smiles>CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(Cl)Cl)CC#C</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an enone, a terminal acetylenic compound, a cyclic ketone and a cyclopropanecarboxylate ester.


The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has the role of angiogenesis inhibitor . Its functional parent is fumagalone .  It is also related to or classified as organofluorine compound  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2R,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C12=C(C=C(C=C2C(C=3C=C(C=C(C3C1=O)O)OC)=O)C)O</smiles> <smiles>C12=C(C=C(C=C2C(C=3C=C(C=C(C3C1=O)O)OC)=O)C)O</smiles> is A dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. 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 antifungal agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . Its functional parent is 2-methylanthraquinone . It is also related to or classified as dihydroxyanthraquinone  .


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


The molecule <smiles>[H+].CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC</smiles> is an organic cation obtained by protonation of osimertinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an osimertinib.


The molecule <smiles>CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C</smiles> is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.


The molecule <smiles>C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N)S(=O)(=O)O</smiles> is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine.


The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39365. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A beta-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Xylp-(1->6)-D-Glcp  .


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin E2. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid.


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has a role as a metabolite. It is a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is diginatigenin. It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid .


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


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)CO</smiles> is Strobopinin 7-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> <smiles>NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> is methanofuran. It is a conjugate acid of methanofuranate(4-) . It is also related to or classified as furans .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .