mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@]12([C@@H](CC[C@H]([C@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> is A sesquiterpenoid that is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and by a hydroxy group at position 4a (the 1S,4R,4aS,8aR-diastereoisomer). It has the role of volatile oil component. It has the role of plant metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>C(N)(NCCC[C@H](C(=O)O)NC(C=1C=CC=CC1)=O)=N</smiles> is A member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is also related to or classified as N-benzoyl-D-arginines, benzamides.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC=C</smiles> is an octene with an unsaturation C-1. It is also related to or classified as octene .
The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)C)CCC(=O)[O-])C)CCC(=O)[O-])C)CCC(=O)[O-]</smiles> is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is a conjugate base of a coproporphyrinogen I.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)O</smiles> is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol.
The molecule <smiles>CO[C@@H]1C[C@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1</smiles> is an isoquinoline alkaloid that is 3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol bearing three additional methoxy substituents at positions 3, 7 and 8. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a member of phenols.
The molecule <smiles>C1CCC=CC1</smiles> is A cycloalkene that is cylohexane with a single double bond. It is also related to or classified as cycloalkene .
The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8R,9R,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)CN1C=C(C2=CC=CC=C21)C=C[N+](=O)[O-]</smiles> is 2-[3-(2-nitroethenyl)-1-indolyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[C@]12([C@@H](CC[C@H]([C@@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> is A sesquiterpenoid that is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and by a hydroxy group at position 4a (the 1S,4R,4aR,8aR-diastereoisomer). It has the role of acaricide. It has the role of volatile oil component. It has the role of plant metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite. It is also related to or classified as N-acetylneuraminates.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> is 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53</smiles> is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]ethanone.  It is also related to or classified as dibenzoazepine . It is also related to or classified as tetrazoles.
The molecule <smiles>CC1=CC(=O)C2C3C1C2(CC[C@H]3C(C)C)C</smiles> is a sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enone, a sesquiterpenoid and a bridged compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-).
The molecule <smiles>COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)[O-])OC)OC)OC)O</smiles> is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate.
The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,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]-3-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C12=C(OC(=CC1=O)C3=CC=CC=C3)C(=C(C=C2)OC)O</smiles> is 8-hydroxy-7-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as monohydroxyflavone.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-threonine and a L-proline.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has the role of epitope. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. It is a rutinoside, a beta-D-glucoside, a disaccharide derivative and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(CC(=CC4)C=O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.
The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2</smiles> is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])NC</smiles> is 4-methylamino-L-phenylalanine zwitterion. Its functional parent is L-phenylalanine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N(C)C</smiles> is 4-dimethylamino-L-phenylalanine zwitterion. Its functional parent is L-phenylalanine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(C(CC1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)=O)C(=O)C</smiles> is A member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as isocoumarins, methyl ketone, heptaketide, beta-diketone.
The molecule <smiles>C=CCN1C(=O)C2=C(N=C1SCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CO5</smiles> is 2-(1,3-benzodioxol-5-ylmethylthio)-5-(2-furanyl)-3-prop-2-enyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>NCCCCCN</smiles> is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O</smiles> is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol.
The molecule <smiles>COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a tectorigenin.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O</smiles> is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@]2(C(C=C(C1)C)=C(CC[C@H]2C)C(C)C)[H]</smiles> is A sesquiterpene that is (8aR)-1,2,3,7,8,8a-hexahydronaphthalene which is substituted at positions 2 and 5 by methyl groups and at position 8 by an isopropyl group (the 1R,8aS-diastereoisomer). It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as hexahydronaphthalenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5S,6R,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC=CO3</smiles> is 3-[[2-furanyl(oxo)methyl]amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1</smiles> is A benzenetriol that is benzophenone in which one of the phenyl groups is substituted by hydroxy groups at positions 2, 3, and 4. It is a redox mediator. It has the role of quorum sensing inhibitor. It has the role of drug metabolite. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as benzenetriol, hydroxybenzophenone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide comprising D-galactose at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has a role as a proherbicide and an agrochemical. It is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate and a quinoxaline herbicide. It derives from a quizalofop-P. It is an enantiomer of a (S)-quizalofop-ethyl.
The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)O)N</smiles> is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion.
The molecule <smiles>C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5</smiles> is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+).
The molecule <smiles>CN(C)CC[C@H](CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=CC=CC=C2C2=CC=C(Cl)C=C2)CC1)[N+]([O-])=O</smiles> is A biphenyl that is 4-chloro-1,1'-biphenyl substituted by a (4-{4-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl group at position 2'. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. It has the role of B-cell lymphoma 2 inhibitor. It has the role of antineoplastic agent. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer.       It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as biphenyls, aryl sulfide, C-nitro compound, N-arylpiperazine, secondary amino compound, monochlorobenzenes, aromatic amine, tertiary amino compound.
The molecule <smiles>[O-]C(=O)c1ccccc1NC(=O)c1ccccc1</smiles> is A benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. Its functional parent is anthranilate. It is also related to or classified as amidobenzoate, benzoates.
The molecule <smiles>C=1(C=C(C(O)=CC1)O)CC[NH2+]C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of epinine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COCC1=CC=CC=C1CCC(/C=C/C2C(CC(=O)C2SCCCSCC(=O)O)O)O</smiles> is ono-AE1-329 is a novel agonist of the prostaglandin PGE2 receptor EP4. It is also related to or classified as organic molecular entity.
The molecule <smiles>C12=C(OC(=CC1=O)C3=CC(=CC=C3)O)C(=C(C=C2)[O-])OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCCNC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2S,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite. Its functional parent is calcidiol. It is a conjugate acid of calcidiol 3-O-(beta-D-glucuronate). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, D3 vitamins.
The molecule <smiles>C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has a role as a plant metabolite.
The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3.
The molecule <smiles>OC(=O)CCCCCCC(C)C</smiles> is 8-methyl Nonanoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor B2 agonist. It is a conjugate acid of a [des-Arg(9)]-bradykinin.
The molecule <smiles>O[C@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that consists of 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4S,4aR,8aS)-configuration. It has the role of plant metabolite. It has the role of algal metabolite.   It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, cadinane sesquiterpenoid.
The molecule <smiles>O=C([O-])[C@H](O)CCSC</smiles> is published in DOI:10.1104/pp.116.1.369. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a conjugate acid of triphosphate(3-). It is also related to or classified as triphosphate ion, divalent inorganic anion.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite. Its functional parent is calcidiol. It is a conjugate acid of calcidiol 25-O-(beta-D-glucuronate). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, D3 vitamins.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC)O)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, an organochlorine compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It is also related to or classified as organobromine compound .