The molecule <smiles>Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1</smiles> is A lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as lignan  . It is also related to or classified as phenols  .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@H](C)[C@@H](C(=O)O)N)O)O)O</smiles> is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN.


The molecule <smiles>CC1=C2C=CC3=CC=CC=C3C2=CC=C1</smiles> is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen.


The molecule <smiles>[H]C(=O)C(C)(C)[C@@H](O)C(O)=O</smiles> <smiles>[H]C(=O)C(C)(C)[C@@H](O)C(O)=O</smiles> is the 4-dehydro derivative of (R)-pantoic acid. Its functional parent is (R)-pantoic acid . It is a conjugate acid of (R)-4-dehydropantoate . It is also related to or classified as aldehyde  . It is also related to or classified as 2-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)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl</smiles> <smiles>Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl</smiles> is A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinazolines , morpholines , monochlorobenzenes .


The molecule <smiles>Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1</smiles> <smiles>Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1</smiles> is A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as lignan  . It is also related to or classified as resorcinols , benzodioxoles .


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(C)[NH3+].[Cl-]</smiles> is a hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a mexiletine.


The molecule <smiles>C1=CC2=C(C=C1O)NC=N2</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O</smiles> is A pantothenic acid having R-configuration. It has the role of geroprotector . It has the role of antidote to curare poisoning . It has the role of human blood serum metabolite . It is a conjugate acid of (R)-pantothenate .  It is also related to or classified as pantothenic acid  . It is also related to or classified as vitamin B5 .


The molecule <smiles>CC1=CC(=CC(=C1)O)C</smiles> is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O</smiles> <smiles>C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O</smiles> is A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as quinolines .


The molecule <smiles>Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12</smiles> <smiles>Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12</smiles> is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has the role of metabolite . It has the role of antiparasitic agent . Its functional parent is beta-carboline . Its functional parent is pyrimidin-2-amine . It is also related to or classified as alkaloid  . It is also related to or classified as aminopyrimidine , beta-carbolines .


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin.


The molecule <smiles>CC(C(=O)O[C@@H](CO)COP(=O)([O-])[O-])[NH3+]</smiles> is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is an alpha-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. The disaccharide unit of xyloglucan in plant cell-walls. It has the role of plant metabolite . Its functional parent is beta-D-glucose . Its functional parent is alpha-D-xylose . It is also related to or classified as alpha-D-Xylp-(1->6)-D-Glcp  .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O</smiles> is A trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. Its functional parent is alpha-D-galactose . Its functional parent is beta-cellobiose . It is also related to or classified as trisaccharide .


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


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> is A labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has the role of metabolite . It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of anti-HIV agent . 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 gamma-lactone  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>CC(C)(COP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)[O-])O</smiles> is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(1-). It is a conjugate acid of a (R)-4'-phosphonatopantothenate(3-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)N)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a trisaccharide derivative and a member of acetamides.


The molecule <smiles>[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC</smiles> <smiles>[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC</smiles> is A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has the role of anticoronaviral agent . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of antibacterial drug . It has the role of mTOR inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as macrolide lactam , organic heterotricyclic compound , cyclic ketone , cyclic acetal , antibiotic antifungal drug .


The molecule <smiles>C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O</smiles> <smiles>C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O</smiles> is the 5-diphospho derivative of (R)-mevalonic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is (R)-mevalonic acid . It is a conjugate acid of (R)-5-diphosphonatomevalonate(4-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1ccc(OC)c2c(OC)cc(C)cc12</smiles> <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1ccc(OC)c2c(OC)cc(C)cc12</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of antiplasmodial drug . It has the role of antileishmanial agent . It is also related to or classified as isoquinoline alkaloid , isoquinolines , methylnaphthalenes , methoxynaphthalene , biaryl , aromatic ether .


The molecule <smiles>CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC(=O)C3=C(C=C(C=C3O)O)CCC)CCC)O)C(=O)O</smiles> is a benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a benzoate ester, a member of resorcinols and a monohydroxybenzoic acid. It derives from an olivetolic acid.


The molecule <smiles>CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C</smiles> is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic .


The molecule <smiles>[H]C(=O)C1Cc2ccccc2C1=O</smiles> <smiles>[H]C(=O)C1Cc2ccccc2C1=O</smiles> is 2-formylindan-1-one. Its functional parent is indan-1-one . It is also related to or classified as formylindanone .


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


The molecule <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O</smiles> <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of antiplasmodial drug . It has the role of antileishmanial agent . It is also related to or classified as isoquinoline alkaloid , isoquinolines , methylnaphthalenes , naphthols , methoxynaphthalene , biaryl , aromatic ether .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)OC(=O)C)C</smiles> is a 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 15-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, an acetate ester, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin C(1-).


The molecule <smiles>C/C(=C\\C=O)/C=C/C=C(\\C)/C=O</smiles> is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions. It is an enal, a dialdehyde and an apo carotenoid monoterpenoid.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C(#N)[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@]2([C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[H])C3=CC=CC=C3</smiles> <smiles>C(#N)[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@]2([C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[H])C3=CC=CC=C3</smiles> is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is (R)-mandelonitrile . It is also related to or classified as amygdalin  .


The molecule <smiles>OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1</smiles> is the (S)-enantiomer of chaulmoogric acid. It is also related to or classified as chaulmoogric acid  .


The molecule <smiles>C12(C=CC(C=C1)=O)OC(C[C@@H](CCCCCCCCCCCCCCC)O)(CC2)OC</smiles> <smiles>C12(C=CC(C=C1)=O)OC(C[C@@H](CCCCCCCCCCCCCCC)O)(CC2)OC</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. A natural product found in Amomum aculeatum. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as oxaspiro compound , cyclic ketal .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)CO)O)O[C@@H]8[C@@H](C[C@H]([C@H](O8)C)O)O)CO)O)C)CO)O)O)O</smiles> is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.


The molecule <smiles>OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC</smiles> <smiles>OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC</smiles> is (9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid. It is also related to or classified as hydroxy polyunsaturated fatty acid , octadecatrienoic acid .


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-[(3R,9S,10R)-12-[(2R)-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>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1</smiles> <smiles>CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1</smiles> is A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organofluorine compound  .   It is also related to or classified as enamide  . It is also related to or classified as furans , aromatic ether , quinazolines , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a  (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as oxaspiro compound , cyclic ketal .


The molecule <smiles>CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>C[C@@](O)(CC([O-])=O)C([O-])=O</smiles> <smiles>C[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is A citramalate(2-) that is the conjugate base of D-citramalic acid. It is also related to or classified as citramalate(2-)  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is also related to or classified as glucotriose , glycosyl glycoside derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1</smiles> is the (R)-enantiomer of chaulmoogric acid. It is also related to or classified as chaulmoogric acid  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antimalarial . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid.


The molecule <smiles>CC(C)([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>CC(C)([C@@H](O)C(O)=O)C(O)=O</smiles> is the (R)-enantiomer of 3,3-dimethylmalic acid. Its functional parent is succinic acid . It is a conjugate acid of (R)-3,3-dimethylmalate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .


The molecule <smiles>COc1cc(oc(=O)c1)-c1cccnc1</smiles> <smiles>COc1cc(oc(=O)c1)-c1cccnc1</smiles> is Anibine. Its functional parent is 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one . It is also related to or classified as 2-pyranones .


The molecule <smiles>C[C@@](O)(CCOP(O)(O)=O)CC(O)=O</smiles> <smiles>C[C@@](O)(CCOP(O)(O)=O)CC(O)=O</smiles> is A carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has the role of mouse metabolite . Its functional parent is (R)-mevalonic acid . It is a conjugate acid of (R)-5-phosphonatomevalonate(3-) . It is also related to or classified as primary alcohol  . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N</smiles> is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C=12NC=3C4=C(C=CC3)C([C@]5([H])[C@@](O)(C41)[C@]([C@@](CC5)(C)C=C)([N+]#[C-])[C@@]6([C@@](O6)(C2(C)C)[H])[H])(C)C</smiles> <smiles>C=12NC=3C4=C(C=CC3)C([C@]5([H])[C@@](O)(C41)[C@]([C@@](CC5)(C)C=C)([N+]#[C-])[C@@]6([C@@](O6)(C2(C)C)[H])[H])(C)C</smiles> is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as isocyanide  . It is also related to or classified as ambiguine , organic heterohexacyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base.


The molecule <smiles>CC1=C(C(=C(C=C1)O)O)Cl</smiles> is a chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 4-methylcatechol.


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@@H](O)C([O-])=O</smiles> is A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has the role of algal metabolite . It is also related to or classified as glycerate  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> is A canadine which has R configuration. It is also related to or classified as canadine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is also related to or classified as UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-)  .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1(O)C2=CCCC(O)=C2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1(O)C2=CCCC(O)=C2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CN(C)CCSS(=O)(=O)O</smiles> is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is a S-alkyl thiosulfate and a tertiary amino compound.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCCCCCN)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Rubrumline M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. Its functional parent is ribothymidine . It is a conjugate acid of TDP(3-) . It is also related to or classified as pyrimidine ribonucleoside 5'-diphosphate .


The molecule <smiles>[H][C@]1(O[C@@H](O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CCCCCCCCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has a role as a detergent. It contains a dodecanoate.


The molecule <smiles>CCC(C)C(C(=O)O)N</smiles> is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[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(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-42278. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=O)[C@@H](C)O</smiles> <smiles>[H]C(=O)[C@@H](C)O</smiles> is the (R)-stereoisomer of lactaldehyde. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as lactaldehyde  .


The molecule <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CC(=O)O.C(=N)(N)N</smiles> is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It contains a guanidinium and an acetate.


The molecule <smiles>C1=CC=C(C=C1)CCCCC(=O)O</smiles> is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid.


The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vincaleukoblastine. It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of microtubule-destabilising agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as acetate ester  . It is also related to or classified as vinca alkaloid , organic heterotetracyclic compound , organic heteropentacyclic compound , indole alkaloid fundamental parent , tertiary amino compound .


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCC(O)=O</smiles> is A tetradecenoic acid having its double bond in the 7-position. It is also related to or classified as tetradecenoic acid  .


The molecule <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage  (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]</smiles> is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has a role as an antineoplastic agent, a survivin suppressant and an apoptosis inducer. It contains a sepantronium.


The molecule <smiles>C1=C(C(=CC(=C1Cl)O)Cl)O</smiles> is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite.


The molecule <smiles>CCOC(=O)OC(=O)OCC</smiles> <smiles>CCOC(=O)OC(=O)OCC</smiles> is the diethyl ester of dicarbonic acid. Its functional parent is dicarbonic acid . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=C(OC)C(O)=C(C=C3)COC</smiles> <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=C(OC)C(O)=C(C=C3)COC</smiles> is 2-[3-hydroxy-2-methoxy-4-(methoxymethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>C([C@H]([C@H](C(=O)[O-])O)O)O</smiles> is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-erythronic acid.


The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a methotrexate. It is a conjugate acid of a methotrexate(2-).


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has the role of mordant . It has the role of astringent . It has the role of flame retardant . It is also related to or classified as potassium salt , hydrate , aluminium salt , metal sulfate .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is a conjugate base of a candesartan.


The molecule <smiles>O[As](O)[O-]</smiles> is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is an arsenite ion and a monovalent inorganic anion. It is a conjugate base of an arsenous acid. It is a conjugate acid of an arsenite(2-).


The molecule <smiles>O[C@H](CC([O-])=O)C([O-])=O</smiles> <smiles>O[C@H](CC([O-])=O)C([O-])=O</smiles> is an optically active form of malate having (R)-configuration. It is also related to or classified as malate(2-)  .


The molecule <smiles>C1CC2=[N+](C1)C=C(NC2=O)CC3=CNC4=CC=CC=C43</smiles> is a member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is an organic cation, a member of indoles, a pyrrolopyrazine and an organic hydroxy compound.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[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](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of D-glucose at the reducing end having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>C(CC=O)CC=O</smiles> is a dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has a role as a cross-linking reagent, a disinfectant and a fixative.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. Its functional parent is beta-D-galactose . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as trisaccharide .


The molecule <smiles>F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1</smiles> <smiles>F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1</smiles> is an organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium. It is also related to or classified as organic tetrafluoroborate salt .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>C1=CC=C2C(=C1)C(C3=CC=CC=C32)O</smiles> is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-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>CCCCCCCCCCCCn1cc[n+](C)c1</smiles> <smiles>CCCCCCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is dodecyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5</smiles> is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole and an azaspiro compound.


The molecule <smiles>C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C</smiles> is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->3), (1->3), (1->3) and (1->4), to the N-acetyl-beta-D-glucosaminyl residue is also linked (2->6) an N-acetyl-alpha-neuraminyl residue, while the galactosyl residue proximal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl (1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is also related to or classified as glucosamine oligosaccharide , neuraminic acids , amino nonasaccharide .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> is LSM-42281. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Cl-].CCCCCCCCCCn1cc[n+](C)c1</smiles> <smiles>[Cl-].CCCCCCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-decyl-3-methylimidazolium. It is also related to or classified as organic chloride salt .


The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite . It has the role of antineoplastic agent .    It is also related to or classified as acetate ester  . It is also related to or classified as C-glycosyl compound , polyphenol , anthracenes .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is a tautomer of an 11-deoxy-beta-rhodomycin.


The molecule <smiles>C=CCC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of chavicol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a chavicol hydrogen sulfate.


The molecule <smiles>C[C@@H](O)C([O-])=O</smiles> <smiles>C[C@@H](O)C([O-])=O</smiles> is an optically active form of lactate having (R)-configuration. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as lactate  .


The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7R)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@](O)(CCO)CC([O-])=O</smiles> <smiles>C[C@@](O)(CCO)CC([O-])=O</smiles> is the (R)-enantiomer of mevalonate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3,5-dihydroxy-3-methylpentanoate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CCCCCCCCCCn1cc[n+](C)c1</smiles> <smiles>CCCCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is decyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1-c1c(OC)cc2C(=O)c3cc(C)c(O)cc3C(=O)c2c1O</smiles> <smiles>COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1-c1c(OC)cc2C(=O)c3cc(C)c(O)cc3C(=O)c2c1O</smiles> is Alterporriol G and H (Atropisomers). It has the role of metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)CO)O)O</smiles> is a hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has a role as a fungal metabolite. It is a heptaketide, an aromatic primary alcohol, a hydroxybenzyl alcohol, a secondary allylic alcohol and a homoallylic alcohol.


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is nonadecan-1-ol substituted by a methyl group at position 18. It derives from a hydride of a nonadecane.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(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(CC1)C1CCCC1)c(O)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(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(CC1)C1CCCC1)c(O)c4c3C2=O</smiles> is rifapentine. It has the role of antitubercular agent . It has the role of leprostatic drug . It is also related to or classified as rifamycins , N-alkylpiperazine , N-iminopiperazine .


The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](CC)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](CC)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O</smiles> is A citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has the role of siderophore . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C.Cl.Cl</smiles> is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).


The molecule <smiles>C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N</smiles> is a linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccccc1)c1c(OC)cc(C)c2c1oc(C[C@@H](C)O)cc2=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccccc1)c1c(OC)cc(C)c2c1oc(C[C@@H](C)O)cc2=O</smiles> is A C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent .   It is also related to or classified as secondary alcohol  . It is also related to or classified as C-glycosyl compound , chromones , cinnamate ester .


The molecule <smiles>O[C@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>O[C@H](Cc1ccc(O)cc1)C(O)=O</smiles> is (R)-3-(4-hydroxyphenyl)lactic acid. It is a conjugate acid of (R)-3-(4-hydroxyphenyl)lactate . It is also related to or classified as 3-(4-hydroxyphenyl)lactic acid  .


The molecule <smiles>C(N)(=O)[C@H](O)C1=CC=CC=C1</smiles> <smiles>C(N)(=O)[C@H](O)C1=CC=CC=C1</smiles> is A mandelamide in which the stereocentre at position 2 has R-configuration. It is also related to or classified as mandelamide  .


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-42290. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,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]-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>NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O</smiles> is A catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has the role of siderophore . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as catechols  . It is also related to or classified as dipeptide  . It is also related to or classified as monocarboxylic acid , primary amino compound .


The molecule <smiles>CC(C)=CCc1c(O)cc2oc3C=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)c3c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)cc2oc3C=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 3,6,8-trihydroxy-1H-xanthene-2,9-dione substituted by geminal prenyl groups at position 1 and a single prenyl group at position 7. It is isolated from the stem barks of Allanblackia monticola and exhibits antiplasmodial activity. It also shows weak cytotoxicity against human melanoma cells. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antiplasmodial drug . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C(=O)[C@@H](C(=O)[O-])N</smiles> is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has a role as a Saccharomyces cerevisiae metabolite. It is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It is a conjugate base of a L-3-oxoalanine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OCC[NH3+])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a hexasaccharide backbone comprising alpha-D-galactosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl,alpha-D-galactosyl, beta-D-galactosyl and (at the reducing end) D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the D-galactosyl residue proximal to the non-reducing end is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , amino heptasaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCC(=O)OCC\C=C/C=C</smiles> <smiles>CCCC(=O)OCC\C=C/C=C</smiles> is (Z)-3,5-Hexadienyl butyrate. It is also related to or classified as butyrate ester  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2</smiles> <smiles>O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2</smiles> is A quinoxaline derivative  that is quinoxaline in which the hydrogen at position 6 is replaced by a (2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl group. It is a potent inhibitor of the PI3Kgamma, with an IC50 of 8 nM and inhibits the progression of joint inflammation and damage in both lymphocyte-independent and dependent mouse models of rheumatoid arthritis. It has the role of antirheumatic drug . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as quinoxaline derivative , thiazolidinediones .


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[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[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[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@@](O)(CC[C@]2(C)O)C(C)C</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@@](O)(CC[C@]2(C)O)C(C)C</smiles> is A guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has the role of metabolite . It has the role of anti-HBV agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as guaiane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>N[O]</smiles> is the parent compound of the aminoxyl group of radicals. It is an inorganic radical and a member of reactive nitrogen species.


The molecule <smiles>C(CCCCO)CCC[C@H]1[C@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Brocazine D.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> <smiles>CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> is N-[[(2R,3S,4S)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>O=C(OC)C1=C(O)C=C(C=O)C(=C1C)O</smiles> <smiles>O=C(OC)C1=C(O)C=C(C=O)C(=C1C)O</smiles> is Hypoxyphenone. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O[C@@H](C([O-])=O)c1ccccc1</smiles> <smiles>O[C@@H](C([O-])=O)c1ccccc1</smiles> is A mandelate that is the conjugate base of (R)-mandelic acid. It is also related to or classified as mandelate  .


The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(C)(CO)[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C([O-])=O</smiles> is (R)-pantoate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. Its functional parent is 15-methylhexadecasphinganine . It is a conjugate acid of 15-methylhexadecasphinganine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>[Cl-].CCCCCCCCn1cc[n+](C)c1</smiles> <smiles>[Cl-].CCCCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 3-methyl-1-octylimidazolium. It is also related to or classified as organic chloride salt .


The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4c(O)ccc(O)c4cc1C(=O)[C@]2(O)OC3</smiles> <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4c(O)ccc(O)c4cc1C(=O)[C@]2(O)OC3</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite . It has the role of antiplasmodial drug . Its functional parent is naphthalene-1,4-diol . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic ketone , cyclic hemiketal .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin.


The molecule <smiles>C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)[O-]</smiles> is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid.


The molecule <smiles>CCCCCC(=O)OC1C(C(C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C</smiles> is an organic heterotetracyclic compound isolated from the stems of Kadsura matsudai. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a methyl ester, an alpha-ketoester, an enoate ester and a hexanoate ester.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=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](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>CCCCCCCCn1cc[n+](C)c1</smiles> <smiles>CCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is octyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)OC)OC(=O)C</smiles> is a monosaccharide derivative that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has a role as an epitope. It derives from an alpha-L-fucose.


The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)C1)C=C</smiles> is a pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is a pimarane diterpenoid and a primary alcohol.


The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5</smiles> <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5</smiles> is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has the role of metabolite . It has the role of antiplasmodial drug . Its functional parent is alisiaquinone A .  It is also related to or classified as secondary amine  . It is also related to or classified as sulfone  . It is also related to or classified as p-quinones , organic heterohexacyclic compound , cyclic hemiketal .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)COC(=O)[C@@H]1O</smiles> <smiles>CC1(C)COC(=O)[C@@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is (R)-pantoic acid . It is also related to or classified as butan-4-olide .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is also related to or classified as monocarboxylic acid , uridines .


The molecule <smiles>OC(=O)CNC(=O)Cc1cccnc1</smiles> <smiles>OC(=O)CNC(=O)Cc1cccnc1</smiles> is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has the role of metabolite . It is also related to or classified as N-acylglycine  . It is also related to or classified as pyridines .


The molecule <smiles>[Cl-].CCCCCCn1cc[n+](C)c1</smiles> <smiles>[Cl-].CCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-hexyl-3-methylimidazolium. It is also related to or classified as organic chloride salt .


The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=C(OC)C(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=C(OC)C(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> is A heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite . It has the role of antiplasmodial drug . Its functional parent is alisiaquinone A . It is also related to or classified as p-quinones , organic heteropentacyclic compound , cyclic hemiketal .


The molecule <smiles>CC1=NC(=CC=C1)CO/N=C(\\C)/C2=CC(=C(C=C2)Cl)CNC(=O)OC</smiles> is a carbamate ester that is the methyl ester of (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate fungicide and a methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide that consists of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as pantothenate  . It is also related to or classified as vitamin B5 .


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as ammonium betaine , phosphosphingolipid , phosphocholines .


The molecule <smiles>COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12</smiles> <smiles>COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12</smiles> is Khellol glucoside. It is also related to or classified as organic heterotricyclic compound , oxacycle .


The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=CC(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=CC(=O)c4cc1C(=O)[C@]2(O)OC3</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite . It has the role of antiplasmodial drug . It has the role of marine metabolite . Its functional parent is 1,4-naphthoquinone . It is also related to or classified as p-quinones , organic heteropentacyclic compound , cyclic hemiketal .


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C</smiles> is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. It derives from a lactose.


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-Glcp-(1->3)-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10S)-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]-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>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12</smiles> <smiles>Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12</smiles> is A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is also related to or classified as phenolate anion .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is acacic acid . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])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 uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC</smiles> is a nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a secondary amino compound.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(C(=O)O)=CN(CCO)C(=C1)CC[C@@H](CO)CC</smiles> <smiles>O=C1C(C(=O)O)=CN(CCO)C(=C1)CC[C@@H](CO)CC</smiles> is Cylindrocarpyridone B. It is also related to or classified as pyridines , aromatic carboxylic acid .