The molecule <smiles>[H][C@@]12CC3=C(O[C@]1(C)OC[C@H]2C)C=CC(C(C)=O)=C3O</smiles> <smiles>[H][C@@]12CC3=C(O[C@]1(C)OC[C@H]2C)C=CC(C(C)=O)=C3O</smiles> is A xyloketal with formula C15H18O4. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal , organic heterotricyclic compound , organic hydroxy compound , methyl ketone .


The molecule <smiles>CC[C@H](C)NC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>CC1=CSC(=N1)NC(=O)C2=CC(=CN=C2)Br</smiles> <smiles>CC1=CSC(=N1)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-(4-methyl-2-thiazolyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as acyl-CoA oxoanion .


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


The molecule <smiles>[H]C1(C=C(Cl)Cl)C([H])(C(=O)OCC=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C</smiles> <smiles>[H]C1(C=C(Cl)Cl)C([H])(C(=O)OCC=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C</smiles> is cis-permethrin. It has the role of pyrethroid insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N</smiles> is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O</smiles> is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose.


The molecule <smiles>[H][C@]12CC3=C(O)C4=C(O[C@@]5(C)OC[C@H](C)[C@@]5([H])C4)C=C3O[C@@]1(C)OC[C@@H]2C</smiles> <smiles>[H][C@]12CC3=C(O)C4=C(O[C@@]5(C)OC[C@H](C)[C@@]5([H])C4)C=C3O[C@@]1(C)OC[C@@H]2C</smiles> is A xyloketal with formula C20H26O5. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal , organic hydroxy compound , organic heteropentacyclic compound .


The molecule <smiles>C[C@@]12CCC[C@H]1[C@@H]3CCC4CC(CC[C@@]4([C@H]3CC2)C)OO</smiles> is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is a peroxol and an androstanoid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O</smiles> is conjugate base of calcitroic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O</smiles> is a hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. It is a member of cyclohexenones, an enone, a triol and a hydroxyalkyl phosphate. It derives from a valienone.


The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C1=C3O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1</smiles> <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C1=C3O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1</smiles> is A xyloketal with formula C27H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as xyloketal , organic heteroheptacyclic compound .


The molecule <smiles>COC1=C(C=C2CN3CC[C@@]4([C@H]3CC(=O)C=C4)C2=C1)O</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of phenols, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine.


The molecule <smiles>C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC(C)C([O-])=O</smiles> <smiles>CCC(C)C([O-])=O</smiles> is 2-methylbutyrate. It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>[H][C@]12C[C@H](O)C(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])CC[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> <smiles>[H][C@]12C[C@H](O)C(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])CC[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> is Enmein. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-).


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=C(C=C2)Br</smiles> is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. It is an aromatic ether and an organobromine compound. It derives from a diphenyl ether.


The molecule <smiles>CC(C)(O)CC([O-])=O</smiles> <smiles>CC(C)(O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an olefinic compound, a secondary alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.


The molecule <smiles>CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C</smiles> is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.


The molecule <smiles>COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CCC(C)(C)O</smiles> <smiles>COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CCC(C)(C)O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7, 3-methylbut-2-en-1-yl group at position 2, methoxy group at position 3, and a 3-hydroxy-3-methylbutyl group at position 8. It is isolated from the stems of Cratoxylum cochinchinense and exhibits anticancer activity. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones , olefinic compound .


The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Thr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Thr.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Cichoriin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F)N4CCOCC4</smiles> <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F)N4CCOCC4</smiles> is 5-[[[5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N</smiles> <smiles>C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N</smiles> is A member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as benzamides , biphenyls , 1,3,4-oxadiazoles .


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C=C3O</smiles> <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C=C3O</smiles> is A xyloketal with formula C20H26O5. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It has the role of antiatherosclerotic agent . It has the role of antihypertensive agent . It has the role of radical scavenger . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It is also related to or classified as xyloketal , organic hydroxy compound , organic heteropentacyclic compound .


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)O</smiles> is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-benzamido-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1=CN=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C(=C4)C(F)(F)F)CN5CCN(C)CC5</smiles> <smiles>O=C(NC1=CN=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C(=C4)C(F)(F)F)CN5CCN(C)CC5</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 2-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]pyridine-3,5-diamine. It is an inhibitor of the non-receptor tyrosine kinase Bcr-Abl (IC50 = 1.2 nM) and has been approved in China for the treatment of chronic myeloid leukaemia. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , aminopyridine , aminopyrimidine , N-methylpiperazine , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCCCC[NH+]=C(N)N</smiles> is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a benzoylagmatine.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3</smiles> <smiles>[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3</smiles> is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial . It is also related to or classified as sesquiterpenoid , cyclic acetal , artemisinin derivative , semisynthetic derivative , organic peroxide .


The molecule <smiles>CC(C)C(C)O</smiles> is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)CC(C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)CC(C=C)O</smiles> is A hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. Its functional parent is gluconapin . It is a conjugate acid of xi-progoitrin(1-) . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-alkenylglucosinolic acid .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N</smiles> is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B.


The molecule <smiles>O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has the role of metabolite . It is also related to or classified as conduritol  .


The molecule <smiles>Nc1nc(\C=C\CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1</smiles> <smiles>Nc1nc(\C=C\CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1</smiles> is Oroidine. It has the role of metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrroles .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has the role of antiinfective agent . It has the role of analgesic . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , tetrol , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]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](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc1occ(-c3ccc(O)cc3)c(=O)c1c2O</smiles> <smiles>CC(=C)[C@H]1Cc2c(O1)cc1occ(-c3ccc(O)cc3)c(=O)c1c2O</smiles> is Licoagroisoflavone. It has the role of metabolite . It is also related to or classified as isoflavanones  .


The molecule <smiles>OC(=O)CNC(=O)C(O)=O</smiles> <smiles>OC(=O)CNC(=O)C(O)=O</smiles> is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has the role of EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor . It is also related to or classified as N-acylglycine  . It is also related to or classified as amino dicarboxylic acid .


The molecule <smiles>COC(=O)CC(=O)C(=O)[O-]</smiles> is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is a conjugate base of an oxaloacetic acid 4-methyl ester.


The molecule <smiles>C(C(C(=O)[O-])N)[Se]</smiles> is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-).


The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> is A 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a methyl group at position 6 and a hydroxy group at position 17. It has the role of antineoplastic agent . It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of appetite enhancer . It has the role of progestin . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC</smiles> is A  methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite . Its functional parent is tectorigenin . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.


The molecule <smiles>CCCOC(=O)CCC1=CC(=C(C=C1)O)OC</smiles> is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid.


The molecule <smiles>C[N+]1(CCCC(C1)NC(=O)CCCC(O)=O)Cc1ccc(cc1)C(=O)NCCO</smiles> <smiles>C[N+]1(CCCC(C1)NC(=O)CCCC(O)=O)Cc1ccc(cc1)C(=O)NCCO</smiles> is A piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has the role of hapten . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as piperidinium ion .


The molecule <smiles>COc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>COc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite . Its functional parent is orobol . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .


The molecule <smiles>[O-][V](=O)=O</smiles> is a vanadium oxoanion in which a central vanadium is divalently bound to two oxygens and monovalently bound to a hydroxide.


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C/C(=C/O)/C(=O)O4)C)O</smiles> is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.


The molecule <smiles>OC1C=CC(O)C(O)C1O</smiles> <smiles>OC1C=CC(O)C(O)C1O</smiles> is A tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is also related to or classified as cyclitol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetrol .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite . Its functional parent is luteolin .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C(CNC(CO)(CO)CO)CNC(CO)(CO)CO</smiles> is a water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 ℃. It has a role as a buffer. It derives from a member of tris.


The molecule <smiles>COP(=O)(O)OCCN=C(N)NP(=O)(O)O</smiles> is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-).


The molecule <smiles>[Cl-].C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> <smiles>[Cl-].C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> is an organic chloride salt in which the cationic component is 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium. It is also related to or classified as organic chloride salt .


The molecule <smiles>CC(=C)C1Cc2c(O1)cc1oc3oc4cc(O)ccc4c3c(=O)c1c2O</smiles> <smiles>CC(=C)C1Cc2c(O1)cc1oc3oc4cc(O)ccc4c3c(=O)c1c2O</smiles> is Lachnoisoflavones B. It has the role of metabolite . It is also related to or classified as isoflavanones  .


The molecule <smiles>C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C</smiles> is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.


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


The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxy-6'-dehydroparomamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=C)C1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1</smiles> <smiles>CC(=C)C1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1</smiles> is Lachnoisoflavones A, (rac)-. It has the role of metabolite . It is also related to or classified as isoflavanones  .


The molecule <smiles>CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](NC(=O)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](NC(=O)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)CO</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxyneamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@@]1(CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@H](CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> <smiles>[H][C@@]1(CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@H](CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> is Dinoxin B. It has the role of metabolite . It is also related to or classified as withanolide .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is lanosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as lanosteryl ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>C\C(CO)=C\Cc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1cc(O)c(O)cc1O</smiles> <smiles>C\C(CO)=C\Cc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1cc(O)c(O)cc1O</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as extended flavonoid .


The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl</smiles> is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4CC)[H])OC)[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has the role of phytotoxin . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , tetrol , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(c1)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> <smiles>COc1cc(O)c(CC=C(C)C)c(c1)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite . It has the role of breast cancer resistance protein inhibitor . Its functional parent is flavone . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>BrC=1C(=CC(Br)=C(Br)C1Br)C(O)=O</smiles> <smiles>BrC=1C(=CC(Br)=C(Br)C1Br)C(O)=O</smiles> is 2,3,4,5-Tetrabromobenzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C=O</smiles> <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C=O</smiles> is major species at pH 7.3. It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>O</smiles> is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> is A trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is quercetin . It is also related to or classified as 3'-methoxyflavones  .  It is also related to or classified as flavonols  . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CC(=C)CNC1=C(C(=NN1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C#N)S(=O)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a dichlorobenzene, a member of (trifluoromethyl)benzenes, a member of pyrazoles, a nitrile and a sulfoxide.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O</smiles> is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[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)CCC=C(C)C)[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](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)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3N2C(=N1)NC(=C3C(=O)OCCCCCCCCCC4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C</smiles> is a carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.


The molecule <smiles>O1C=2C(CCC(O)(C)C)=C(OC)C=CC2C=CC1=O</smiles> <smiles>O1C=2C(CCC(O)(C)C)=C(OC)C=CC2C=CC1=O</smiles> is A member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as coumarins , aromatic ether .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC(=O)N)CO)O</smiles> is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.


The molecule <smiles>CC(=O)\C=C\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)\C=C\C=C(/C)CCC=C(C)C</smiles> is A terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has the role of fragrance . Its functional parent is beta-ionone . It is also related to or classified as terpene ketone .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O</smiles> is A  tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from  Macaranga bicolor. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>C(CC[NH3+])CC=O</smiles> is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.


The molecule <smiles>CC(=O)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)CC\C=C(/C)CCC=C(C)C</smiles> is A monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including  Nelumbo nucifera. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as monoterpene ketone .


The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of human urinary metabolite .      It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , aromatic ether , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.


The molecule <smiles>O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O</smiles> is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. Its functional parent is dipicolinic acid . It is a conjugate acid of (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite . It has the role of breast cancer resistance protein inhibitor . Its functional parent is (2S)-flavanone . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.


The molecule <smiles>[H]C(=NNC(N)=N)c1ccc(cc1)C([H])=NNC(N)=N</smiles> <smiles>[H]C(=NNC(N)=N)c1ccc(cc1)C([H])=NNC(N)=N</smiles> is A guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine. It is also related to or classified as guanidines .


The molecule <smiles>C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O</smiles> <smiles>C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O</smiles> is Morphine N-oxide. It is also related to or classified as tertiary amine oxide  . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)(C[C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])[H]</smiles> <smiles>[C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)(C[C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])[H]</smiles> is A diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , organic heteropolycyclic compound , diether , tertiary amino compound .


The molecule <smiles>C1=CC=C(C(=C1)C[C@H](C(=O)O)N)O</smiles> is a 2-hydroxyphenylalanine that has D-configuration. It has a role as a human metabolite. It is an enantiomer of a L-o-tyrosine.


The molecule <smiles>CCOC(=O)C1(CC1)CC=C</smiles> is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.


The molecule <smiles>Cl.Cl.[H]C(=NN=C(N)N)c1ccc(cc1)C([H])=NN=C(N)N</smiles> <smiles>Cl.Cl.[H]C(=NN=C(N)N)c1ccc(cc1)C([H])=NN=C(N)N</smiles> is the hydrochloride salt of N,N'-(p-xylylidene)bis(aminoguanidine) [ratio HCl : N,N'-(p-xylylidene)bis(aminoguanidine) = 2:1]. It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is lanosteryl palmitoleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as lanosteryl ester  .


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7,  3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)C)(C)C</smiles> <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)C)(C)C</smiles> is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has the role of plant metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as furanocoumarin .


The molecule <smiles>CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).


The molecule <smiles>CCCC(C)CCC</smiles> <smiles>CCCC(C)CCC</smiles> is A branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has the role of plant metabolite . It is also related to or classified as alkane  .


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite . It has the role of breast cancer resistance protein inhibitor . Its functional parent is hesperetin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>CC(=O)CO</smiles> is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.


The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is an enal that is the 9-cis-isomer of 10'-apo-beta-carotenal. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](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\CC\C=C(/C)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC\C=C\[C@@H](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\CC\C=C(/C)CCCCCCCCCCC</smiles> is A glucosylceramide found in Penicillium commune. It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>OC(=O)[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)CCCCNC(=O)C2=C(O)C(O)=CC=C2</smiles> <smiles>OC(=O)[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)CCCCNC(=O)C2=C(O)C(O)=CC=C2</smiles> is N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the tetrasodium salt of zilucoplan. It is a complement component 5 inhibitor approved for the treatment of generalized myasthenia gravis in adult patients who are anti-acetylcholine receptor antibody positive. It has the role of complement component 5 inhibitor . It has the role of immunosuppressive agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.


The molecule <smiles>CC(\C=C\C=O)=C/C=C/O</smiles> <smiles>CC(\C=C\C=O)=C/C=C/O</smiles> is A hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as enal  .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite . It is also related to or classified as 6-oxo steroid , ergostanoid , 3-oxo Delta(7)-steroid .


The molecule <smiles>O(C(=O)C1(C(C1)C=C)C(OCC2=CC=CC=C2)=O)CC3=CC=CC=C3</smiles> <smiles>O(C(=O)C1(C(C1)C=C)C(OCC2=CC=CC=C2)=O)CC3=CC=CC=C3</smiles> is Dibenzyl 2-vinyl-1,1-cyclopropanedicarboxylate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CC(C)C(C(=O)O)O</smiles> is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.


The molecule <smiles>CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has the role of biological pigment . It is also related to or classified as carotenoid  .


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)c(O)c1OC</smiles> <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)c(O)c1OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antineoplastic agent . It has the role of Penicillium metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as catechols  .     It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>CN1C(=CC=NC1=O)N</smiles> is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.


The molecule <smiles>COC(=O)C1=CC=CC(O)=C1</smiles> <smiles>COC(=O)C1=CC=CC(O)=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 3-hydroxybenzoic acid with methanol. It has the role of antibacterial agent . Its functional parent is 3-hydroxybenzoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=CC(=C(C=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)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)CN</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)CN</smiles> is A bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. Its functional parent is sphinganine .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@@H]1CC2=C(COC(\C=C\C)=C2)C(=O)[C@]1(C)O</smiles> <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@@H]1CC2=C(COC(\C=C\C)=C2)C(=O)[C@]1(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as catechols  .     It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>CCCC(=O)C</smiles> is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone.


The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C/C(=N\\O)/C(=O)NCCC4=C(C(=C(C=C4)OC5=C(C=CC1=C5)Br)O)Br)C=C3Br)Br</smiles> is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CN</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)CN</smiles> is A sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. Its functional parent is 3-dehydrosphinganine . It is also related to or classified as sphingoid  .


The molecule <smiles>C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)cc1O</smiles> <smiles>C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)cc1O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite . Its functional parent is o-orsellinic acid . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as tertiary alcohol  . It is also related to or classified as resorcinols , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. Its functional parent is CDP-ethanolamine . It is a conjugate acid of CDP-N-methylethanolamine(1-) . It is also related to or classified as nucleotide-(amino alcohol)s , phosphoethanolamine .


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


The molecule <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@]1([H])SC[C@H](N1C)C(O)=O</smiles> <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@]1([H])SC[C@H](N1C)C(O)=O</smiles> is A pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens. It is also related to or classified as pyochelin  .


The molecule <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@]1(C)[C@H](O)CC2=C(COC(\C=C\C)=C2)C1=O</smiles> <smiles>COc1c(O)c(O)cc(C)c1C(=O)O[C@]1(C)[C@H](O)CC2=C(COC(\C=C\C)=C2)C1=O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of Penicillium metabolite . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has the role of antiinfective agent . It is also related to or classified as echinocandin .


The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I</smiles> is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.


The molecule <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@@]1([H])SC[C@H](N1C)C(O)=O</smiles> <smiles>[H][C@@]1(CSC(=N1)c1ccccc1O)[C@@]1([H])SC[C@H](N1C)C(O)=O</smiles> is A pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens. It is also related to or classified as pyochelin  .


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2</smiles> <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>CC(C)(C)N(C=C1C=CC(=O)C=C1)O</smiles> is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols.


The molecule <smiles>CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C</smiles> is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.


The molecule <smiles>C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1</smiles> <smiles>C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1</smiles> is A pentacyclic sesquarterpene isolated from Bacillus subtilis and formed by cyclisation of (R)-tetraprenyl-beta-curcumene (CHEBI:64801). It is also related to or classified as sesquarterpenoid .


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


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2</smiles> <smiles>CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2</smiles> is an  azaphilone  that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzoate ester , isochromenes , azaphilone .


The molecule <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C(O)=O</smiles> is A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a cis-configuration. It is a conjugate acid of cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate . It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid  .


The molecule <smiles>C1CC(CCC1C(=O)[O-])O</smiles> is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C)[C@H](C)CCC1CCN(C)CC1C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C)[C@H](C)CCC1CCN(C)CC1C</smiles> is A member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer). It is also related to or classified as cortistatins .


The molecule <smiles>COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> <smiles>COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of plant metabolite . Its functional parent is myricetin . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. Its functional parent is bacillosamine . It is a conjugate acid of UDP-N,N'-diacetylbacillosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is quercetin . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>CC(C)CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCC</smiles> is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)C[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)C[NH3+]</smiles> is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a conjugate acid of 1-deoxymethyl-3-dehydrosphinganine . It is also related to or classified as Deoxymethylsphingoid base , cationic sphingoid .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O</smiles> is A trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from  Combretum quadrangulare and Euodia elleryana. It has the role of antiemetic . It has the role of plant metabolite . Its functional parent is quercetin . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O</smiles> is a viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a viscumneoside IV, a 3-hydroxy-3-methylglutaric acid, a beta-D-apiose and a rhamnacene.


The molecule <smiles>C1=CC=C2C(=C1)C=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)N</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)N</smiles> is A sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. Its functional parent is 3-dehydrosphinganine . It is also related to or classified as sphingoid  .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)c(OC)c1)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)c(OC)c1)c(OC)c2=O</smiles> is A tetramethoxyflavone that is  myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is myricetin . It is also related to or classified as dihydroxyflavone , tetramethoxyflavone .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe]</smiles> is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).


The molecule <smiles>C1=CC2=C(C=CC(=C2O)O)C=C1N</smiles> is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol.


The molecule <smiles>[H][C@@]12CC(=O)[C@](O)(c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> <smiles>[H][C@@]12CC(=O)[C@](O)(c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. Its functional parent is cortistatin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic ketone , cortistatins .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OC)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OC)c2=O</smiles> is A pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of metabolite . It has the role of antileishmanial agent . It has the role of plant metabolite . Its functional parent is myricetin . It is also related to or classified as monohydroxyflavone , pentamethoxyflavone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has a role as a mouse metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.


The molecule <smiles>[H][C@@]12CC(=O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> <smiles>[H][C@@]12CC(=O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. Its functional parent is cortistatin B . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone , cortistatins .


The molecule <smiles>COc1c(O)cc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> <smiles>COc1c(O)cc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A tetrahydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has the role of plant metabolite . Its functional parent is myricetin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>CC/C=C\\C/C=C\\[C@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.


The molecule <smiles>[H][C@@]12C[C@H](O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. Its functional parent is cortistatin A . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cortistatins .


The molecule <smiles>C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> <smiles>C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>[O-][N+](=O)[Pt--]([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)[Pt--]([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O</smiles> is A nitrometallate anion that consists of six nitro groups covalently bound to a central Pt(2-) species. It is also related to or classified as nitrometallate anion .


The molecule <smiles>CC(CC(C(=O)[O-])N)N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid.


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


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O</smiles> is A pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid.


The molecule <smiles>C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt.


The molecule <smiles>[H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> <smiles>[H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C</smiles> is A member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cortistatins .


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


The molecule <smiles>C(CS)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has a role as a fundamental metabolite. It is a tautomer of a L-homocysteine.


The molecule <smiles>Cc1cccc(Nc2ccccc2C(O)=O)c1C</smiles> <smiles>Cc1cccc(Nc2ccccc2C(O)=O)c1C</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of xenobiotic . It has the role of antirheumatic drug . It has the role of environmental contaminant . It is also related to or classified as aminobenzoic acid , secondary amino compound .


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


The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. It derives from a cis-vaccenic acid and a hexadecanoic acid.


The molecule <smiles>C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[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](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=O)C(=O)C2=O</smiles> is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It is a member of tetralins and an aromatic ketone.


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


The molecule <smiles>[H]C12C3=C(CCC1(C)C([H])(CC2)C(C)CCC=C(C)C)C4(C)CCC(=O)CC4([H])CC3</smiles> <smiles>[H]C12C3=C(CCC1(C)C([H])(CC2)C(C)CCC=C(C)C)C4(C)CCC(=O)CC4([H])CC3</smiles> is zymosterone. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo steroid  .


The molecule <smiles>CSCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N,N-dihydroxydihomomethioninate.


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](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[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)[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](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[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)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.


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


The molecule <smiles>OC(=O)C1=C(O)C=C(O)C=C1O</smiles> <smiles>OC(=O)C1=C(O)C=C(O)C=C1O</smiles> is A trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 4 and 6. It has the role of fungal metabolite . It is also related to or classified as monocarboxylic acid , trihydroxybenzoic acid .


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


The molecule <smiles>CC(COC(=O)C(=C)C)O</smiles> is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid.


The molecule <smiles>CCC(C)[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.