mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.
The molecule <smiles>CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl</smiles> is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether.
The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC</smiles> is a beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It derives from a (-)-syringaresinol.
The molecule <smiles>C=CCSSSCC=C</smiles> is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity It has a role as an apoptosis inducer, an estrogen receptor antagonist, an antineoplastic agent, a vasodilator agent, an antioxidant, an anti-inflammatory agent, an insecticide, an antiprotozoal drug, a platelet aggregation inhibitor and an antilipemic drug.
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-proline.
The molecule <smiles>O(C1=CC=C(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(=O)CCCC#C</smiles> is 4-Tritylphenyl 5-hexynoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N</smiles> is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It is a pyrrolopyrimidine, a N-acylpiperidine, a nitrile and a tertiary amino compound.
The molecule <smiles>CC(C)O</smiles> is A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has the role of protic solvent. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as secondary alcohol .
The molecule <smiles>O=C1OC(=O)C(=C1/C=C/CCC/C=C\CO)C[C@@H](C=2C(=O)OC(C2C)=O)CCCCCCC</smiles> is Talarodride. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a member of catechols and a butenolide.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-).
The molecule <smiles>[H]C(=O)C(O)CO</smiles> is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has the role of fundamental metabolite. It is also related to or classified as aldotriose.
The molecule <smiles>CCCCCCC(C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. It is a 2-acyl-sn-glycero-3-phosphocholine and a ricinoleoyl-sn-glycero-3-phosphocholine. It derives from a (9Z)-12-hydroxyoctadec-9-enoic acid.
The molecule <smiles>C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Cl</smiles> is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic auxin, a herbicide and an agrochemical. It is a trichlorobenzene and a chlorobenzoic acid.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(O)=O</smiles> is A tripeptide composed of L-serine, L-aspartic acid and L-lysine amino acids joined in sequence by peptide linkages. Its functional parent is L-aspartic acid. Its functional parent is L-serine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>CC1(C)OC(COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1</smiles> is A furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from  Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as furanocoumarin, aromatic ether, dioxolane.
The molecule <smiles>S1C(CC1)C(=O)C</smiles> is xi-2-Acetylthietane. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>CC1=N[C@@H]([C@@H](O)CN1)C(O)=O</smiles> is A carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a conjugate acid of 5-hydroxyectoinate.  It is also related to or classified as carboxamidine . It is also related to or classified as secondary alcohol . It is also related to or classified as 1,4,5,6-tetrahydropyrimidines . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O</smiles> is a thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group. It is a thioribose and a methyl sulfide. It derives from a D-ribose.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has a role as an epitope and an antigen.
The molecule <smiles>[O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O</smiles> is trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCC[C@]12[C@@H]3CCC[C@@]34CC[C@H]5[C@@]1(CC[C@@H]([C@@H]2N4C5)C(C)C)C</smiles> is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.
The molecule <smiles>CCCCCCCC(=O)CC</smiles> is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is also related to or classified as L-idofuranose .
The molecule <smiles>[H][C@@]1(Cc2c([nH]c3cc(OC)ccc23)C(=O)C=C(C)C)NC(=O)[C@]2([H])CCCN2C1=O</smiles> is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. Its functional parent is brevianamide F.    It is also related to or classified as dipeptide .  It is also related to or classified as enone . It is also related to or classified as indoles, aromatic ether, indole alkaloid, pyrrolopyrazine, aromatic ketone.
The molecule <smiles>C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O</smiles> is a monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite, an androgen antagonist and an antineoplastic agent. It is a beta-D-glucoside, a gamma-lactone, a gallate ester, a bridged compound, a monoterpene glycoside and a secondary alcohol. It derives from an albiflorin.
The molecule <smiles>CC[NH+](CCCl)CCCNC1=C2[NH+]=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2</smiles> is an ammonium ion that is ICR 340 (free base) in which the tertiary amino group and the nitrogen of the benzonaphthpyridine ring are protonated. It is a conjugate acid of ICR 340 (free base). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl.Cl</smiles> is a hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has a role as a second generation antipsychotic, a dopamine agonist and a serotonergic antagonist. It contains a cariprazine(1+).
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>OC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has the role of auxin. It has the role of toxin. It has the role of plant growth retardant. It has the role of allergen. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of EC 6.4.1.1 (pyruvate carboxylase) inhibitor. Its functional parent is acetic acid. It is a conjugate acid of phenylacetate. It is also related to or classified as phenylacetic acids, benzenes, monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(O)ccc2C(=O)c3nccc4cc5OCOc5c(-c12)c34</smiles> is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a methoxy group at position 11 and a hydroxy group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. Its functional parent is aporphine.  It is also related to or classified as phenols . It is also related to or classified as oxoaporphine alkaloid, aromatic ether, oxacycle, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, glycine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a glycine and a L-tryptophan.
The molecule <smiles>CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O</smiles> is a cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a cytidine 3'-phosphate and a pyrimidine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-CMP(2-).
The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O)O</smiles> is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an oxylipin, a secondary alcohol, a long-chain fatty acid and a polyunsaturated fatty acid.
The molecule <smiles>[H][C@]12C[C@@H](N)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13</smiles> is A indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is staurosporine. It is also related to or classified as phenols . It is also related to or classified as indolocarbazole alkaloid, organic heterooctacyclic compound, indolocarbazole.
The molecule <smiles>C1=CC(=CC=C1C(=O)Cl)Cl</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 4-chlorobenzoic acid.
The molecule <smiles>CCCCCCCCCC(=O)OCC(C)C</smiles> is a decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has a role as a metabolite. It derives from an isobutanol.
The molecule <smiles>C(=C(/C(=O)[O-])\\[O-])\\C(=O)O</smiles> is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It derives from a butenedioate. It is a conjugate acid of an enol-oxaloacetic acid.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O</smiles> is a ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a diol, a tertiary alcohol, a primary alcohol and a bridged compound.
The molecule <smiles>C(C(=O)[C@H](C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
The molecule <smiles>CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2</smiles> is an organic heterotricyclic compound that is benzo[b][1,5]naphthyridine substituted by methoxy, chloro and {3-[(2-chloroethyl)(ethyl)amino]propyl}amino groups at positions 2, 7 and 10, respectively.   It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, aromatic ether, secondary amino compound, tertiary amino compound.
The molecule <smiles>[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5cc(O)ccc5n2c4c13</smiles> is A indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is staurosporine. It is also related to or classified as polyphenol, indolocarbazole alkaloid, organic heterooctacyclic compound, indolocarbazole.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O</smiles> is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). It is a member of cyclohexenones, an enone and an enol. It derives from a cyclohex-2-enone. It is a conjugate acid of a (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate. It is a tautomer of a 3D-3,5/4-trihydroxycyclohexane-1,2-dione.
The molecule <smiles>[H][C@]12CC[C@]([H])(C1)C(=O)C2</smiles> is A norcamphor that has 1R,4S-stereoconfiguration. It is also related to or classified as norcamphor .
The molecule <smiles>OC(=O)CC1=CC(O)=CC(O)=C1</smiles> is A monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has the role of drug metabolite. Its functional parent is phenylacetic acid. It is a conjugate acid of (3,5-dihydroxyphenyl)acetate. It is also related to or classified as phenylacetic acids, resorcinols, monocarboxylic acid.
The molecule <smiles>CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O</smiles> is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound.
The molecule <smiles>CC(=O)OCCCC1=CC=CC=C1</smiles> is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.
The molecule <smiles>CCCCCCCCCCCCC\C=C\C(O)=O</smiles> is A hexadecenoic acid having a trans-double bond at the 2-position. It has the role of metabolite. It is a conjugate acid of (E)-hexadec-2-enoate. It is also related to or classified as hexadecenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O</smiles> is A tripeptide composed of L-glutamic acid, L-arginine, and glycine joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. It is also related to or classified as tripeptide .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is cucurbitadienol. It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecen-1-ol with oleic acid. It derives from an oleic acid and a palmitoleyl alcohol.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a L-phenylalanine derivative, a member of benzamides and a carboxylic ester. It derives from a N-benzoyl-L-phenylalanine and a N-benzoyl-L-phenylalaninol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate and a member of sulfamic acids.
The molecule <smiles>CCS[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C</smiles> is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.
The molecule <smiles>COC(=O)c1c(oc2cc(O)cc(O)c12)-c1ccc(O)c(O)c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from  black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite.  It is also related to or classified as carboxylic ester . It is also related to or classified as polyphenol, 1-benzofurans.
The molecule <smiles>P1(OC=2C(C3=C(C(C)C)C=C(C=C3C(C)C)C(C)C)=CC=4C(C2C5=C(O1)C(C6=C(C(C)C)C=C(C=C6C(C)C)C(C)C)=CC=7C5=CC=CC7)=CC=CC4)(O)=O</smiles> is (S)-TRIP. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-).
The molecule <smiles>O=C(N[C@H](C(=O)CC)[C@H](CC)C)[C@H]1N(NCCC1)C(=O)[C@@H](CC(=O)NO)CCCCC</smiles> is Matlystatin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a glycine.