mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C</smiles> is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-CoA(4-).
The molecule <smiles>COc1cc(ccc1O)C1CCOc2cc(OC)c(O)cc12</smiles> is pterolinus J. It has the role of metabolite. It is also related to or classified as neoflavonoid.
The molecule <smiles>CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O</smiles> is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether.
The molecule <smiles>CCCCCCCCCCCCCCC(=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-pentadecanoyl-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-pentadecanoyl-sn-glycero-3-phosphate.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=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 A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>S(OC=1C=C2OC(C3=CC(OS(O)(=O)=O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 4'-methyl ether 7,3'-disulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCC1CCC(=O)O1</smiles> is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.
The molecule <smiles>COc1cc2c(cc1O)[C@H](C=C)[C@@]1(C[C@@]2(O)C(=O)C=C1OC)OC</smiles> is an organic heterotricyclic compound found in Pterocarpus santalinus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as phenols .   It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, aromatic ether, cyclic ketone.
The molecule <smiles>O=C1C=C[C@H]2CO[C@@H]1O2</smiles> is levoglucosenone. It is also related to or classified as anhydrohexose . It is also related to or classified as deoxyketohexose .
The molecule <smiles>CC[NH+](CC)CCCC(C)NC1=C2C=CC(=CC2=[NH+]C=C1)Cl</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a chloroquine.
The molecule <smiles>CCCCCCC</smiles> is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane.
The molecule <smiles>C1=CSC(=C1)C(=O)O</smiles> is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)OO)O</smiles> is a hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has a role as a metabolite. It is a hydroperoxy fatty acid and a hydroxydocosahexaenoic acid.
The molecule <smiles>COC1=CC(=O)C(=CC1(O)CC(C)=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is A cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, cyclic ketone.
The molecule <smiles>CCCC(=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 an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is hexanoyl-CoA. Its functional parent is 3-oxohexanoic acid. It is a conjugate acid of 3-oxohexanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>Clc1ccc(Cl)c(Cl)c1Cl</smiles> is A  tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 4. It is also related to or classified as tetrachlorobenzene .
The molecule <smiles>C1=CC(=CC(=C1)Cl)C(=O)O</smiles> is a monochlorobenzoic acid carrying a chloro substituent at position 3. It has a role as a drug metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-chlorobenzoate.
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO</smiles> is A monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is also related to or classified as primary allylic alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 4',5,7-trihydroxy-3'-methoxyflavone.
The molecule <smiles>COc1ccc(cc1O)[C@H](C=C)c1cc(O)c(OC)cc1O</smiles> is A member of the class of  hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as hydroquinones . It is also related to or classified as aromatic ether.
The molecule <smiles>COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC</smiles> is brucine. It is also related to or classified as organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C)CO)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside.
The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O</smiles> is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has the role of non-steroidal anti-inflammatory drug. It has the role of prodrug. Its functional parent is salicylic acid. It is a conjugate acid of olsalazine(2-). It is also related to or classified as azobenzenes . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC</smiles> is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is an indolocarbazole, an organic heterooctacyclic compound, a member of benzamides and a gamma-lactam. It derives from a staurosporine.
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxohexadecenoyl-CoA.
The molecule <smiles>COC(=O)c1cc(O)c(cc1O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is A  benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as hydroquinones . It is also related to or classified as aromatic ether, benzoate ester.
The molecule <smiles>CC(C)(/C=C\\C1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O</smiles> is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone.
The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=C\\OC)/C(=O)OC)/C=C/C2=CC=C(C=C2)Cl</smiles> is an enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an oxime O-ether, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=2C(C3=C(OC2C4=CC=C(O)C=C4)C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)C=C3O)=O</smiles> is A glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as dihydroxyflavone, kaempferol O-glucoside.
The molecule <smiles>CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(O)cc2[C@@H]1C</smiles> is Melanoxin, (-)-. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O</smiles> is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-).
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has the role of antineoplastic agent. It has the role of DNA synthesis inhibitor. It is also related to or classified as purine nucleoside, beta-D-arabinoside.
The molecule <smiles>C1CN(CCN1)CC2=CC=CC=C2</smiles> is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.
The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)cc2c1C</smiles> is Dehydromelanoxin. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C</smiles> is A 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has the role of anabolic agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxy-3-dehydrosphinganine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#16 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#16.
The molecule <smiles>Nc1nc(F)nc2nc[nH]c12</smiles> is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has the role of antineoplastic agent.  It is also related to or classified as organofluorine compound . It is also related to or classified as purines.
The molecule <smiles>CO/N=C(/C1=CC=CO1)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.
The molecule <smiles>C1(=CC(=O)C(=CC1=O)OC)[C@H]([C@H](C=2C=CC(OC)=C(C2)O)O)C</smiles> is A member of the class of 1,4-benzoquinones that is substituted by a methoxy group at position 5 and a propan-2-yl group at position 2 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl groups at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C(=CC(OC)=C(O)C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(OC)C4)[C@@H]5OC([C@H](O)[C@H](O)C5O)CO</smiles> is 5,2',4'-Trihydroxy-3,7,5'-trimethoxyflavone 2'-galactosyl-(1->4)-glucoside. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O</smiles> is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug.
The molecule <smiles>CCCC(=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 acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a butyryl-CoA.
The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent. It has the role of anti-estrogen. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as oligopeptide .
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.
The molecule <smiles>COC1=CC(=O)C2(OC2C1=O)C(C)C(O)c1ccc(OC)c(O)c1</smiles> is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, cyclic ketone.
The molecule <smiles>OC(=O)\C=C\C=C\C(O)=O</smiles> is the trans,trans-isomer of muconic acid. It is metabolite of benzene in humans and serves as a biomarker of occupational exposure to benzene. It has the role of biomarker. It has the role of human xenobiotic metabolite. It is a conjugate acid of (2E,4E)-5-carboxypenta-2,4-dienoate. It is also related to or classified as muconic acid .
The molecule <smiles>C1CCC(CC1)NS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.
The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#3. It derives from an oscr#3. It is a conjugate acid of an oscr#3-CoA(4-).
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O</smiles> is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.