mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OP(O)(=O)OP(O)(=O)OP(O)([O-])=O</smiles> is A monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a conjugate acid of triphosphate(2-). It is also related to or classified as triphosphate ion, monovalent inorganic anion.
The molecule <smiles>C1CC(=O)CC1C#N</smiles> is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile.
The molecule <smiles>CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C</smiles> is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid.
The molecule <smiles>C1=CC(=C(C(=C1Cl)O)O)Cl</smiles> is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).
The molecule <smiles>Cl[Ir-2](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a perchlorometallate anion and an iridium coordination entity.
The molecule <smiles>CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has a role as a prostaglandin receptor agonist. It is a prostaglandins Falpha, an organofluorine compound and an isopropyl ester. It derives from a prostaglandin F2alpha.
The molecule <smiles>CC(=O)NCCCC(=O)CC(=O)O</smiles> is a 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. It is a 3-oxo monocarboxylic acid and a member of acetamides. It derives from a 3-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-3-oxohexanoate.
The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)NC)C</smiles> is a methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=NC2=NC=NC(=C2N1)N</smiles> is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It is a lysophosphatidylethanolamine 18:1 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate.
The molecule <smiles>CC(=C)C=C</smiles> is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.
The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid.
The molecule <smiles>CSCC[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-methionine. It is an enantiomer of a D-methioninium.
The molecule <smiles>CC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C</smiles> is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one substituted by hydroxy groups at positions 5, 9 and 11 and geminal methyl groups at position 3. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a pyranoxanthene, a polyphenol and a cyclic ketone.
The molecule <smiles>CCCCCc1cc(O)cc(O)c1C(O)=O</smiles> is A member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has the role of metabolite. Its functional parent is olivetol. It is a conjugate acid of olivetolate.   It is also related to or classified as polyketide . It is also related to or classified as benzoic acids, monocarboxylic acid, resorcinols.
The molecule <smiles>FC12C(C3C(C(O)(C(C3)C)C(O)=O)(CC1O)C)CC(F)C=4C2(C)C=CC(=O)C4</smiles> is fluticasone 17beta-carboxylic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[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[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)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A hexasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, hexasaccharide derivative.
The molecule <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is also related to or classified as organic anion.
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)CCC3=CC=CC=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>O=C(O)CCCCCCCCCCCC(C(CCCCCCCCCCCCCC(=O)O)C)C</smiles> is 13,14-Dimethyloctacosanedioic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O</smiles> is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.
The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin B2. It is also related to or classified as methyl ester . It is also related to or classified as tetracenomycin, tetracenequinones.
The molecule <smiles>C1(=C(C(=C(C=C1)C(/C=C/C2=CC=C(C(=C2)O)OC)=O)O)O)O[C@H]3[C@H](C([C@@H](C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O</smiles> is Okanin 4-methyl ether 4'-O-(6''-O-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](\C3=C\C)C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> is the (3Z)-isomer of phytochromobilin. It is a conjugate acid of (3Z)-phytochromobilin(2-). It is also related to or classified as phytochromobilin .
The molecule <smiles>CC(=CCC/C(=C/CCC(=O)C)/C)C</smiles> is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(O)(C)CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H](C[NH+]1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A piperidinium ion resulting from the protonation of the piperidine nitrogen of Ro 25-6981; major species at pH 7.3. It is a conjugate acid of Ro 25-6981. It is also related to or classified as piperidinium ion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively. It derives from an icosanoic acid and a hexadecanoic acid.
The molecule <smiles>P(OCC(N)(CCCC1=CC=C(CCCCCCCC)C=C1)CO)(O)(O)=O</smiles> is [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>[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)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, tetrasaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(NC(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O</smiles> is A 1,3-oxazole which is substituted by a [(2,4-dioxoimidazolidin-1-yl)imino]methyl group at position 2 and a 4-bromophenyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has the role of ryanodine receptor modulator. It has the role of muscle relaxant. It is a conjugate acid of azumolene(1-). It is also related to or classified as imidazolidine-2,4-dione, bromobenzenes, 1,3-oxazoles.
The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC=C6C5)C3=O)=O</smiles> is Brocazine G.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>OC(=O)[C@H]1CN(C\C=C\P(O)(O)=O)CCN1</smiles> is A member of the class of piperazines that is piperazine substituted by a carboxy group at position 2R and a (1E)-1-phosphonoprop-1-en-3-yl group at position 4. It is an antagonist of N-methyl-D-aspartate receptors (NMDARs) and was in clinical development by Novartis for the treatment of cognition disorders and brain injuries (now discontinued). It has the role of anticonvulsant. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as monocarboxylic acid, phosphonic acids, piperazinecarboxylic acid, tertiary amino compound, olefinic compound.
The molecule <smiles>CC(=O)C=CC=C(C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.
The molecule <smiles>C=1(C(=CC(=CC1)/C=C/C(C=2C=CC(=CC2O)O[C@H]3O[C@@H]([C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)CO)=O)O)O</smiles> is Butein 4'-arabinosyl-(1->4)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. Its functional parent is prostaglandin E2. It is a conjugate acid of 13,14-dihydro-15-oxo-prostaglandin E2(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O</smiles> is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid.
The molecule <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxodocosenoyl-CoA(4-).
The molecule <smiles>OC(=O)c1ccc2CCCCc2c1</smiles> is A monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is also related to or classified as monocarboxylic acid, tetralins.
The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration substituted at position 5 by a phosphate group. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 5-phosphate(2-). It is also related to or classified as myo-inositol monophosphate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)COC(=O)CC(O)=O</smiles> is 2'-Hydroxygenistein 7-(6''-malonylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCCCCCCCCCC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectively. It has the role of Brassica napus metabolite. Its functional parent is hexadecanoic acid. Its functional parent is alpha-linolenic acid. It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-(cyclohexylmethyl)-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>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.
The molecule <smiles>O=C(OCC1C23CC(C1)C(C(OC(OC(OC(OCC(OCC)OCC)C)C)C)OC(OCC)C)C(C2)C3)C4=C(C(=O)O)C=CC=C4C(=O)O</smiles> is 4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane). It is also related to or classified as benzoate ester.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic (lauric) acid with the hydroxy group of all-trans-retinol. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as all-trans-retinyl ester . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has the role of oxytocic. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of prostaglandin E2(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34</smiles> is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@H](C(C(=O)O)S)(C(=O)O)N</smiles> is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a thio (sulfanyl) group. It is a C4-dicarboxylic acid, a sulfur-containing amino acid, a thiol, a L-aspartic acid derivative, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 8(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HETE anion, hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[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[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O)NC(C)=O)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, pentasaccharide derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3)/C=C/CO)CO)C=C2)CO</smiles> is Citrusin A. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as linoleoyl. It has the role of Brassica napus metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-acyl-2-linoleoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol . It is also related to or classified as 1-linoleoyl-2-acyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol . It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol .