The molecule <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](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](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>NCCOP(O)(=O)OC[C@H]1O[C@H](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](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol .  It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide phosphate , tetrasaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>O=C1CCC(C1)C#N</smiles> <smiles>O=C1CCC(C1)C#N</smiles> is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group.  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. Its functional parent is (KDO)-lipid IVA(5-) . It is also related to or classified as a 4-O-phospho-alpha-Kdo-(2->6)-lipid IVA(7-)  . It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>COC(=O)C(CC#N)c1ccccc1</smiles> <smiles>COC(=O)C(CC#N)c1ccccc1</smiles> is A methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. Its functional parent is phenylacetic acid . It is also related to or classified as nitrile  . It is also related to or classified as methyl ester  .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[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](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[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](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>OCCC1=C(O)C(=O)c2ccccc2C1=O</smiles> <smiles>OCCC1=C(O)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone that is naphthalene-1,4-dione substituted by a hydroxy group and a 2-hydroxyethyl group at positions 2 and 3 respectively. It is a conjugate acid of 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate .  It is also related to or classified as diol  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has the role of metabolite . Its functional parent is carnitine .  It is also related to or classified as carboxylic ester  . It is also related to or classified as O-acylcarnitine , ammonium betaine .


The molecule <smiles>CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 2-deoxy-alpha-D-glucoside, being mycothiol substituted on sulfur by a hydroxymethyl group. Its functional parent is mycothiol . It is also related to or classified as 2-deoxy-alpha-D-glucoside  .


The molecule <smiles>C\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>C\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has the role of human metabolite . Its functional parent is tiglic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO</smiles> <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO</smiles> is A tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has the role of cofactor . It is also related to or classified as neopterins , tetrahydropterin .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as 2-deoxy-alpha-D-glucoside  . It is also related to or classified as myo-inositol monophosphate derivative .


The molecule <smiles>O[C@H]1COC(=O)[C@@H]1O</smiles> <smiles>O[C@H]1COC(=O)[C@@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has the role of metabolite .  It is also related to or classified as diol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O</smiles> <smiles>CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O</smiles> is A fatty amide comprising nonadecanamide having tetradecyl, oxo and amino substituents at the 2-, 4- and 5-positions respectively. It is also related to or classified as fatty amide .


The molecule <smiles>CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl</smiles> is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It derives from a caffeine.


The molecule <smiles>OC(=O)C(F)(F)F.O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3</smiles> <smiles>OC(=O)C(F)(F)F.O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3</smiles> is crinamabine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC</smiles> is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, an organic heteropentacyclic compound, a zwitterion and an indole alkaloid. It is a conjugate base of an alstonine(1+).


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is trans-caffeic acid . Its functional parent is maslinic acid .  It is also related to or classified as catechols  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin found in Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.


The molecule <smiles>C1CC(=O)CCC1C(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12C[C@@H](O)C=C[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12C[C@@H](O)C=C[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is powelline Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCCCCCCO)CCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 17-hydroxymargaric acid (17-hydroxyheptadecanoic acid) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 17-hydroxymargaric acid.


The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O</smiles> is dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-alpha-D-ribose 1-phosphate.


The molecule <smiles>[H][C@@]12CCC(C)=CC[C@@]1(C)C[C@H](O)[C@@]2(O)C(C)C</smiles> <smiles>[H][C@@]12CCC(C)=CC[C@@]1(C)C[C@H](O)[C@@]2(O)C(C)C</smiles> is A sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>O=C=O</smiles> <smiles>O=C=O</smiles> is A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. It has the role of vasodilator agent . It has the role of anaesthetic . It has the role of solvent . It has the role of antagonist . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of greenhouse gas . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of food packaging gas . It has the role of food propellant . It has the role of refrigerant . It is also related to or classified as gas molecular entity , carbon oxide , one-carbon compound .


The molecule <smiles>O[C@@H]1CC([C@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C(=O)CC=2C(C[C@H](O)CC2C)(C)C)/COC(=O)/C=C/CCCCCCCCC)/C)(C)C</smiles> <smiles>O[C@@H]1CC([C@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C(=O)CC=2C(C[C@H](O)CC2C)(C)C)/COC(=O)/C=C/CCCCCCCCC)/C)(C)C</smiles> is Siphonaxanthin ester/ Siphonaxanthin dodecenoate/ (Siphonein). It is also related to or classified as xanthophyll  .


The molecule <smiles>C[C@@H](CCC=C(C)C)[C@]12CCC(=C)[C@H]1C2</smiles> is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a plant metabolite.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> is epivittatine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-).


The molecule <smiles>[H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C</smiles> <smiles>[H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C</smiles> is A diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as diterpenoid  . 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 acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic ether , aromatic ketone .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO</smiles> is A branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> is vittatine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CS(=O)(=O)O)[C@@H](C(=O)O)N</smiles> is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid.


The molecule <smiles>[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is NIR-3 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic potassium salt .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O</smiles> <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O</smiles> is A diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic ether , aromatic ketone .


The molecule <smiles>C[C@@H]([C@@H](CC(=O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-L-rhamnonic acid.


The molecule <smiles>C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer).


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12</smiles> is 1-epijosephinine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1C[C@@H](C=C([C@]12CC[C@H](C2)C(=C)C)C)O</smiles> is a spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a spiro compound.


The molecule <smiles>CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> <smiles>CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is coumarin 500. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O)OC(C)=O</smiles> is Norcaesalpinin B. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> <smiles>CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is coumarin 152. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O</smiles> <smiles>Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O</smiles> is N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide). It has the role of fluorochrome . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)[O-])O</smiles> is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(2-).


The molecule <smiles>OC(=O)C(F)(F)F.COc1c2CN3CC[C@]4([C@@H](O)[C@@H](O)CC[C@@]34O)c2cc2OCOc12</smiles> <smiles>OC(=O)C(F)(F)F.COc1c2CN3CC[C@]4([C@@H](O)[C@@H](O)CC[C@@]34O)c2cc2OCOc12</smiles> is 7-methoxycrinamabine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-).


The molecule <smiles>C12=C(N=CC(=N1)C)C=CC=C2</smiles> <smiles>C12=C(N=CC(=N1)C)C=CC=C2</smiles> is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-2 with a methyl group. It is also related to or classified as quinoxaline derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O</smiles> <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O</smiles> is Norcaesalpinin A. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCC/C=C\\C=C/CCCCCCCCC(=O)O</smiles> is a octadecadienoic acid with unsaturation at positions 10 and 12 (the 10Z,12Z-stereoisomer). It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a dihomolinoleate.


The molecule <smiles>CCCCCCCCC[C@H](CCCCCCCC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@H]([C@H]([C@H]([C@H](O3)C)O)O)O)OC(=O)C)OC(=O)CCC)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O</smiles> is a glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has a role as a metabolite and an antibacterial agent. It is a glycolipid, a butyrate ester, an acetate ester, a beta-D-glucoside, a tetrasaccharide derivative and a methyl ketone.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11[C@@H](O)CN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11[C@@H](O)CN2Cc2cc3OCOc3cc12</smiles> is hamayne Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC</smiles> is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphate.


The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@@]1([H])Cc1occc1[C@H]2C(=O)OC</smiles> <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@@]1([H])Cc1occc1[C@H]2C(=O)OC</smiles> is A tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is Yukonin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)CO)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is bulbisine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-).


The molecule <smiles>C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl</smiles> <smiles>C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl</smiles> is A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a conjugate acid of hydroxychloroquine . It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as quinolinium ion .


The molecule <smiles>[H][C@@]12OC(=O)[C@]3([H])c4ccoc4C[C@@]([H])([C@@]13[H])[C@@]1(C)[C@H](CCC(C)(C)[C@]1(O)[C@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12OC(=O)[C@]3([H])c4ccoc4C[C@@]([H])([C@@]13[H])[C@@]1(C)[C@H](CCC(C)(C)[C@]1(O)[C@H]2OC(C)=O)OC(C)=O</smiles> is A diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ether , diterpene lactone .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester and a polyphenol. It derives from a delphinidin and a cis-4-coumaric acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCNCc3ccc(OC)c(O2)c13</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCNCc3ccc(OC)c(O2)c13</smiles> is norgalanthamine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC(C#N)N</smiles> is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile.


The molecule <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=C)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=C)OC(C)=O</smiles> is A tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is A glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. Its functional parent is apigenin .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , monosaccharide derivative , beta-L-glucoside .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CO)[C@H](C(=O)O)N</smiles> is a D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is a non-proteinogenic amino acid and a D-valine derivative.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> is dihydrovittatine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O</smiles> is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCC(O)C(OCCCCC(=O)OC)C(OC)\C=C\C#CC#CC(O)C=C</smiles> <smiles>CCCCCC(O)C(OCCCCC(=O)OC)C(OC)\C=C\C#CC#CC(O)C=C</smiles> is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as diol  . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as diether .


The molecule <smiles>[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C</smiles> <smiles>[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C</smiles> is hydrabamine(1+). It is a conjugate acid of hydrabamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12</smiles> is 4a-dehydroxycrinamabine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O</smiles> is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCc1c(O)cc2C[C@@H](CC\C=C\C)OC(=O)c2c1O</smiles> <smiles>CCCCc1c(O)cc2C[C@@H](CC\C=C\C)OC(=O)c2c1O</smiles> is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has the role of metabolite . It has the role of antitubercular agent . It has the role of antifungal agent . It has the role of antimalarial . Its functional parent is 3,4-dihydroisocoumarin . It is also related to or classified as phenols  . It is also related to or classified as isochromanes .


The molecule <smiles>Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is coumarin 480. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>CCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has a role as an animal metabolite, a plant metabolite and a volatile oil component.


The molecule <smiles>CC(=C)[C@H]1CC[C@](OC(=O)C1)(C)O</smiles> is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It derives from a (1R,4S)-1-hydroxylimonen-2-one. It is an enantiomer of a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is (4aS,5R,10bR)-(+)-siculine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12</smiles> <smiles>CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12</smiles> is 3-(3-methylbut-2-enyl)-4-(3-methylbut-2-enyloxy)quinolin-2(1H)-one (Structural isomer of Buchapine). It has the role of metabolite . It is also related to or classified as quinolines .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]([C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O)O</smiles> is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a member of oxolanes and a member of guaiacols.


The molecule <smiles>C(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is maritinamine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is coumarin 481. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a primary alcohol, a scalarane sesterterpenoid, a secondary alcohol and a terpene lactone.


The molecule <smiles>CC(C)=CCC1(C(=O)Nc2ccccc2C1=O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCC1(C(=O)Nc2ccccc2C1=O)C(C)(C)C=C</smiles> is Buchapine. It has the role of metabolite . It is also related to or classified as quinolines .


The molecule <smiles>[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> <smiles>[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> is an organic cation that is the monoprotonated form of procaine. It is a conjugate acid of procaine . It is also related to or classified as organic cation .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a pentol and a sapogenin. It derives from a hydride of an oleanane.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is (+)-8-O-demethylmaritidine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is octadecan-1-ol (stearyl alcohol) substituted by a methyl group at position 16. It derives from an octadecan-1-ol.


The molecule <smiles>[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> <smiles>[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is NIR-4 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic potassium salt .


The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC(O)=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC(O)=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is an analogue of chlorophyll that lacks the phytol side-chain. The parent of the protochlorophyllide class. It has the role of biological pigment . It is a conjugate acid of protochlorophyllide(1-) . It is also related to or classified as protochlorophyllides .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as steroid saponin .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1C(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.


The molecule <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)C(=O)C=CC(O)=C3C(=O)c2c1O</smiles> <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)C(=O)C=CC(O)=C3C(=O)c2c1O</smiles> is A  biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has the role of antibacterial agent . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , xanthones , biaryl .


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


The molecule <smiles>Cl[Zn-2](Cl)(Cl)Cl</smiles> is a divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is a divalent inorganic anion and a zinc coordination entity.


The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> is A quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of plant metabolite . Its functional parent is bruceolide . It is also related to or classified as delta-lactone  . It is also related to or classified as diol  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as propanoate ester  .   It is also related to or classified as enone  . It is also related to or classified as cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O</smiles> is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 6-phosphate.


The molecule <smiles>Cc1cc(O)c(C(=O)c2c(O)ccc(O)c2C)c(O)c1-c1c(C)cc(O)c(C(=O)c2c(O)ccc(O)c2C)c1O</smiles> <smiles>Cc1cc(O)c(C(=O)c2c(O)ccc(O)c2C)c(O)c1-c1c(C)cc(O)c(C(=O)c2c(O)ccc(O)c2C)c1O</smiles> is A member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of fungal metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as biphenyls , polyphenol .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H]([C@@H]5CC(=O)O)O)C)C</smiles> is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of antimalarial . It has the role of plant metabolite . Its functional parent is bruceolide . It is also related to or classified as delta-lactone  . It is also related to or classified as diol  . It is also related to or classified as methyl ester  . It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose and an all-trans-undecaprenol. It is a tautomer of a 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate.


The molecule <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c1O</smiles> <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , xanthones , biaryl .


The molecule <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O</smiles> <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br</smiles> is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It derives from an ethylene glycol and an ACT-132577.


The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(O)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(O)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> is A quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of plant metabolite . Its functional parent is bruceolide . It is also related to or classified as delta-lactone  . It is also related to or classified as methyl ester  .  It is also related to or classified as enol  . It is also related to or classified as propanoate ester  .   It is also related to or classified as enone  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has a role as a plant metabolite. It is an enamide, a polyphenol, a secondary amino compound and a secondary carboxamide. It derives from a spermidine and a trans-4-coumaric acid. It is a conjugate base of a N(1),N(8)-bis(coumaroyl)spermidine(1+).


The molecule <smiles>C(CC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O</smiles> is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-).


The molecule <smiles>OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1c[nH]c2cc(Br)ccc12</smiles> <smiles>OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1c[nH]c2cc(Br)ccc12</smiles> is A N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has the role of analgesic . It has the role of marine metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles , L-histidine derivative .


The molecule <smiles>CC(C1=CC(=C(C(=C1)OC)O)OC)O</smiles> is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.


The molecule <smiles>CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45</smiles> <smiles>CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45</smiles> is oxazine-750. It has the role of fluorochrome . It is also related to or classified as organic cation , organic heterohexacyclic compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid that is the 15-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has the role of antifeedant . It has the role of plant metabolite . Its functional parent is bruceolide . It is also related to or classified as delta-lactone  . It is also related to or classified as methyl ester  .  It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3</smiles> is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.


The molecule <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C(C)C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C(C)C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> is A  diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite . It has the role of AP-1 antagonist . It is also related to or classified as delta-lactone  . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as diterpene lactone , organic heterohexacyclic compound .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a dipeptide formed from L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-lysine and a L-tyrosine.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. Its functional parent is luteolin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


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


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


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It derives from a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).


The molecule <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C=C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C=C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> is A diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite . It has the role of AP-1 antagonist . It is also related to or classified as delta-lactone  . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as diterpene lactone , organic heterohexacyclic compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is also related to or classified as glucosamine oligosaccharide , lactosamines .


The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N</smiles> is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide.


The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as delta-lactone  . It is also related to or classified as methyl ester  .  It is also related to or classified as enol  .   It is also related to or classified as enone  . It is also related to or classified as tetrol , cyclic ether , organic heteropentacyclic compound , quassinoid .


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


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from an ergosterol.


The molecule <smiles>CC(C)CC(C)C(C)C</smiles> is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.


The molecule <smiles>[H][C@@]12OC(=O)[C@@]3(C)CCC[C@](C)(C4=CC(=O)O[C@H](C(C)C)C4=C1)[C@@]23[H]</smiles> <smiles>[H][C@@]12OC(=O)[C@@]3(C)CCC[C@](C)(C4=CC(=O)O[C@H](C(C)C)C4=C1)[C@@]23[H]</smiles> is A diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite . It has the role of AP-1 antagonist . It is also related to or classified as delta-lactone  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotetracyclic compound , diterpene lactone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)O)O)O)O</smiles> is a branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has a role as an antigen.


The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C=C(O)C(=O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C=C(O)C(=O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as methyl ester  .   It is also related to or classified as enol  .   It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is an enal and an apo carotenoid C35 terpenoid.


The molecule <smiles>O1[C@H](C(O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)=CC4O)CO</smiles> <smiles>O1[C@H](C(O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)=CC4O)CO</smiles> is Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1/C(=C\\C2=CC=CC=C2)/C(=O)NC3=CC=CC=C3C1=O</smiles> is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group.


The molecule <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C(O)=O)C(C)C</smiles> <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C(O)=O)C(C)C</smiles> is an  abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from  Podocarpus latifolius. It has the role of metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , abietane diterpenoid .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is nile blue perchlorate. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O</smiles> <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O</smiles> is faropenem(1-).  It is also related to or classified as penems  . It is also related to or classified as oxolanes .


The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  .     It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl-CoA.


The molecule <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C=O)C(C)C</smiles> <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C=O)C(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as phenols  . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>CCNCC.CCN(CC)/[N+](=N/O)/[O-]</smiles> is an organoammonium salt that is the diethylammonium salt of 1,1-diethyl-2-hydroxy-3-oxotriazane. It has a role as a nitric oxide donor. It contains a NONOate(1-).


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


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O2)C(=O)OC</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O2)C(=O)OC</smiles> is A quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  .     It is also related to or classified as enone  . It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1</smiles> is ATTO 465-3. Its functional parent is ATTO 465-2 . It is also related to or classified as pyrrolidinone .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)NC=O</smiles> is a formamide that is the D-enantiomer of N-formylkynurenine. It is a D-alpha-amino acid and a member of formamides. It is a tautomer of a N-formyl-D-kynurenine zwitterion.


The molecule <smiles>C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC</smiles> <smiles>C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC</smiles> is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as aromatic amine , organic heterotetracyclic compound , cyclic ketone , tertiary amino compound .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)[O-])C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)[O-].[Co+2]</smiles> is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid.


The molecule <smiles>[H][C@@]12CCc3c(ccc4OC[C@@]1(CCCC2(C)C)c34)C(C)C</smiles> <smiles>[H][C@@]12CCc3c(ccc4OC[C@@]1(CCCC2(C)C)c34)C(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has the role of metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , organic heterotetracyclic compound .


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


The molecule <smiles>CC1=C2Cc3cc(ccc3O)C(=O)O[C@@H](CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1)C(C)(C)Br</smiles> <smiles>CC1=C2Cc3cc(ccc3O)C(=O)O[C@@H](CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1)C(C)(C)Br</smiles> is A diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antimalarial . It has the role of anti-HIV agent . It is also related to or classified as diterpenoid  . It is also related to or classified as macrolide  . 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 organobromine compound  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist and a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid.


The molecule <smiles>C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O</smiles> <smiles>C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O</smiles> is A   chromanone  that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of fungal metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as chromanone .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C=C1)N=C=O)N=C=O</smiles> is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.


The molecule <smiles>CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O</smiles> <smiles>CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O</smiles> is ATTO 425-7. Its functional parent is ATTO 425-2 . It is also related to or classified as ethyl ester  . It is also related to or classified as thiabicycloalkane .


The molecule <smiles>COc1ccc(Br)c2c3ccnc(C)c3[nH]c12</smiles> <smiles>COc1ccc(Br)c2c3ccnc(C)c3[nH]c12</smiles> is A member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It is also related to or classified as alkaloid  .  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether , beta-carbolines .


The molecule <smiles>[C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> <smiles>[C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:1(9Z)/15:0). It is also related to or classified as phosphatidylethanolamine O-18:2_15:0  . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O</smiles> is a sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. It is a pentacyclic triterpenoid, a sapogenin, an aldehyde and a monocarboxylic acid. It derives from an oleanolic acid. It is a conjugate acid of a gypsogenin(1-).


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)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.


The molecule <smiles>COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12</smiles> <smiles>COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as polyphenol , xanthones , aromatic ester .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C</smiles> is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.


The molecule <smiles>[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\C=C/c1ccc(O)cc1</smiles> is A pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is cis-4-coumaric acid . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as cyclopropanes , 2-pyranones .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@H](C=C1)C(C)C</smiles> is a chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.


The molecule <smiles>CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4</smiles> is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).


The molecule <smiles>COc1cc(O)c2c(c1)oc1cc(C)cc(O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1cc(C)cc(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6.  It has been isolated from Microdiplodia species. It has the role of metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl) It is a 1-O-acyl-sn-glycero-3-phosphocholine and a dodecanoate ester.


The molecule <smiles>[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> <smiles>[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@]1([H])C(=O)C(C)OC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@]1([H])C(=O)C(C)OC(=O)\C=C\c1ccc(O)cc1</smiles> is A pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid . It is also related to or classified as phenols  .  It is also related to or classified as acetate ester  . It is also related to or classified as cinnamate ester , cyclopropanes , 2-pyranones .


The molecule <smiles>CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C4=CC=C(C=C4)F)CO</smiles> <smiles>CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C4=CC=C(C=C4)F)CO</smiles> is LSM-12199. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.


The molecule <smiles>CCCC1COC(=O)CCN1CCC</smiles> <smiles>CCCC1COC(=O)CCN1CCC</smiles> is an  oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has the role of metabolite . It is also related to or classified as epsilon-lactone .


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


The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C</smiles> is a terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a terpene alkaloid, a tetracyclic triterpenoid, a cyclic terpene ketone and a member of maleimides.


The molecule <smiles>C=1(C=CC=C(C1NC2=[NH+]CCCS2)C)C</smiles> <smiles>C=1(C=CC=C(C1NC2=[NH+]CCCS2)C)C</smiles> is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of xylazine . It is also related to or classified as organic cation .


The molecule <smiles>[H][C@]1(OC1(C)C)C(O)Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O</smiles> <smiles>[H][C@]1(OC1(C)C)C(O)Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , pyranoxanthones .


The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)O)O</smiles> is a 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. It is a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionate.


The molecule <smiles>CCCCCCCC=C</smiles> is an alkene that is nonane containing one double bond located at position 1. It has a role as a plant metabolite and a mammalian metabolite.


The molecule <smiles>COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C</smiles> <smiles>COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C</smiles> is A member of the class of  xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of fungal metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as phenols  . It is also related to or classified as enol ether  . It is also related to or classified as xanthones .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO/C=C\\CCCCCC/C=C\\CCCCCCCC</smiles> is a 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. It derives from a glycerol.


The molecule <smiles>C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C</smiles> is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of oxolanes, a dimethoxybenzene and a secondary alcohol.


The molecule <smiles>CC(=C)C(Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O)OO</smiles> <smiles>CC(=C)C(Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O)OO</smiles> is A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as peroxol  . It is also related to or classified as polyphenol , pyranoxanthones .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, an androstanoid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 5alpha-androstane-3alpha,17beta-diol.


The molecule <smiles>[H][C@@]1(CCC(=O)O1)[C@@]1(C)CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>[H][C@@]1(CCC(=O)O1)[C@@]1(C)CC(=O)c2c(O)cc(O)cc2O1</smiles> is an organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as butan-4-olide , organic heterobicyclic compound , resorcinols , chromanone .


The molecule <smiles>C(CC[NH3+])C[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.


The molecule <smiles>CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O</smiles> <smiles>CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , pyranoxanthones .


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


The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:1/16:1) and a L-alpha-phosphatidylglycerol.


The molecule <smiles>C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O</smiles> <smiles>C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O</smiles> is A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as phenols  . 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 benzyl alcohols , xanthones .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. It derives from an oscr#21. It is a conjugate acid of an oscr#21-CoA(4-).


The molecule <smiles>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(OC)cccc3C(=O)c21</smiles> <smiles>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(OC)cccc3C(=O)c21</smiles> is A carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , carbopolycyclic compound , aromatic ether .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(OC)C=C5)COC(=O)CCC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(OC)C=C5)COC(=O)CCC(O)=O</smiles> is Kaempferide 3-rhamnoside-7-(6''-succinylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside, an alpha-D-glucoside and an alpha-D-galactoside.


The molecule <smiles>Cc1cc(O)c2C(=O)[C@@]3(O)[C@@H](O)CC[C@H](O)[C@]3(C)Oc2c1</smiles> <smiles>Cc1cc(O)c2C(=O)[C@@]3(O)[C@@H](O)CC[C@H](O)[C@]3(C)Oc2c1</smiles> is (+)-diversonol. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .