mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. It derives from a ganglioside GM1.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a trisaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as alditol 5-phosphate, tetrasaccharide derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is A linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has the role of epitope. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate.
The molecule <smiles>O1C2=C(C(=O)C(OC(=O)/C(/C)=C\C)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(O)=C2OC</smiles> is Flaccidine. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>CCOP(=S)(O)OCC</smiles> is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)CC(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. It is a 3-oxo monocarboxylic acid, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a dihydroferulic acid.
The molecule <smiles>CC(=O)O[C@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols.
The molecule <smiles>OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. Its functional parent is succinic acid. It is also related to or classified as monocarboxylic acid, piperidines, dicarboxylic acid monoamide.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc .
The molecule <smiles>C1[C@@H](NC[C@@H](N1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is a member of the class of piperazines that is piperazine in which the pro-S hydrogens at positions 2 and 5 have each been replaced by a p-hydroxybenzyl group. It is a secondary amino compound, a polyphenol and a member of piperazines. It is a conjugate base of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+).
The molecule <smiles>CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as alditol 5-phosphate, tetrasaccharide derivative.
The molecule <smiles>CC(=C)CCOP(O)(O)=O</smiles> is A monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. Its functional parent is isopentenyl alcohol. It is a conjugate acid of isopentenyl phosphate(2-). It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0).
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has a role as a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a C24-steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a member of muricholic acids. It is a conjugate acid of a hyocholate.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a beta-D-galactopyranosyl-(1->4)-D-galactopyranose.
The molecule <smiles>C=1C=C(C=CC1OS(O)(=O)=O)O</smiles> is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is hydroquinone. It is a conjugate acid of quinol sulfate(1-). It is also related to or classified as phenols . It is also related to or classified as aryl sulfate.
The molecule <smiles>COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3</smiles> is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine.
The molecule <smiles>CCC(=O)N(C1CCN(C)CC1)c1ccccc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. It derives from a glutathione. It is a conjugate acid of a S-(2,4-dinitrophenyl)glutathione(1-).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C</smiles> is a steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol. It is a conjugate acid of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate.
The molecule <smiles>C1CC(=NC1)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-pyrroline-2-carboxylic acid and a 1-pyrroline-2-carboxylic acid zwitterion.
The molecule <smiles>C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C</smiles> is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane.
The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid.
The molecule <smiles>CCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-norleucine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide .
The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)[O-])O)O)O</smiles> is the ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3. It is a carbohydrate acid anion and an ionic polymer. It is a conjugate base of an alginic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. Its functional parent is C20 sphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate.
The molecule <smiles>O(C(CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)C(O)=O)C</smiles> is (5Z,9Z)-2-methoxy-hexacosadienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide.
The molecule <smiles>C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O</smiles> is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-).
The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=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 a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isoheptadecanoic acid. It is a conjugate acid of an isoheptadecanoyl-CoA(4-).
The molecule <smiles>C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]</smiles> is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1</smiles> is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide . It is also related to or classified as piperidines, thiophenes, tertiary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O</smiles> is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone.
The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-proline derivative and an amino acid amide.
The molecule <smiles>CC/C=C\\C/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,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic 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,21Z)-tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It derives from a heptadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O</smiles> is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O</smiles> is A leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has the role of antifungal agent. It has the role of bacterial metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as hydroxy polyunsaturated fatty acid, leptomycin.
The molecule <smiles>OC(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. Its functional parent is pyruvic acid. It is a conjugate acid of 2-oxo-3-(5-oxofuran-2-ylidene)propanoate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as butenolide .
The molecule <smiles>CCC1=NN=C(S1)N</smiles> is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCC(=O)O)CCC3=CC=CC=C3</smiles> is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. It is a member of piperidines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a succinic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. Its functional parent is ribostamycin. It is also related to or classified as amino cyclitol glycoside, glycoside phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope. It is a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp and a mannotriose.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)C</smiles> is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants.
The molecule <smiles>CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)[O-])[O-])(C)C)C</smiles> is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO.