mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> is norgalanthamine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.