mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-mannofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-mannofuranose .
The molecule <smiles>COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O</smiles> is capsaicin. It has the role of TRPV1 agonist. It has the role of non-narcotic analgesic. It has the role of voltage-gated sodium channel blocker. It is also related to or classified as capsaicinoid.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4F)C</smiles> is 4-[[[3-(2-fluorophenyl)-1-methyl-5-thieno[2,3-c]pyrazolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CCCC(O)CC(O)=O</smiles> is 3-hydroxyhexanoic acid. It is a conjugate acid of 3-hydroxyhexanoate. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>C1=CC(=CC(=C1)Br)C2=CC(C=3C=CC4=C(C3)OCO4)=NN2</smiles> is emrusolmin restores hippocampal synaptic and transcriptional plasticity as well as spatial memory in a mouse model for Alzheimer's disease, when given orally before or after the onset of pathology. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Pb]</smiles> is lead atom. It is also related to or classified as post-transition metal atom, carbon group element atom.
The molecule <smiles>C=1C=C(C=CC1O)Br</smiles> is A bromophenol containing only hydroxy and bromo substituents that are para to one another. It has the role of mouse metabolite. It has the role of marine metabolite. It has the role of human xenobiotic metabolite. It has the role of persistent organic pollutant. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as bromophenol.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. It derives from a neamine(4+). It is a conjugate acid of a gamma-L-glutamylbutirosin B.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=O</smiles> is 4-tert-butylbenzaldehyde. It has the role of anticonvulsant. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC1CCNC1C(O)=O</smiles> is A monohydroxyproline in which the hydroxy substituent is located at position C3. It is also related to or classified as monohydroxyproline.
The molecule <smiles>CC1=C(C)C(C(CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)=CC1=O)=O.[Br-]</smiles> is SKQ-1 bromide. It has the role of antioxidant. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->6)-beta-D-Galp. It is also related to or classified as galactotriose.
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)CCC(=O)[O-])O)O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.
The molecule <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Inducamide B. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CCCCCC(=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 medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. 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 coenzyme A. Its functional parent is hexanoic acid. It is a conjugate acid of hexanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>CC1(C)CCCC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is piperidine that carries an oxidanediyl group at position 1 and  methyl groups at positions 2, 2, 6, and 6, respectively. It has the role of ferroptosis inhibitor. It has the role of catalyst. It has the role of radical scavenger. It is also related to or classified as piperidines, aminoxyls.
The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has the role of carcinogenic agent. It has the role of human metabolite. It is also related to or classified as aflatoxin, aromatic ether, aromatic ketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:1(1-). It is a conjugate base of a 1-O-oleoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1</smiles> is veratridine. It has the role of sodium channel modulator. Its functional parent is cevane. It is also related to or classified as steroid .
The molecule <smiles>CC(=O)CC(O)CC(O)=O</smiles> is 3-hydroxy-5-oxohexanoic acid. Its functional parent is hexanoic acid. It is a conjugate acid of 3-hydroxy-5-oxohexanoate. It is also related to or classified as 5-oxo monocarboxylic acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>COC1=CC=C(C(O)=O)C(=O)C1=[N+]=[N-]</smiles> is A diazo compound that is cyclohexa-1,3-diene substituted by carboxy, methoxy, diazo and oxo groups at positions 1, 4, 5, and 6, respectively. It is an natural product isolated from Streptomyces cremeus. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is a conjugate acid of cremeomycin(1-).  It is also related to or classified as ether . It is also related to or classified as cyclohexadiene . It is also related to or classified as monocarboxylic acid, diazo compound.
The molecule <smiles>C1CN(C(=C(C=C([N+](=O)[O-])Cl)[N+](=O)[O-])N1CC2=CN=C(C=C2)Cl)CC3=CN=C(C=C3)Cl</smiles> is 2-chloro-5-[[2-(3-chloro-1,3-dinitroprop-2-enylidene)-3-[(6-chloro-3-pyridinyl)methyl]-1-imidazolidinyl]methyl]pyridine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyridines.
The molecule <smiles>CC\C=C\C=C\C#CC#C\C=C\C</smiles> is A polyene that is tridecane carrying trans double bonds at positions 2, 8, and 10 and triple bonds at positions 4 and 6. It is a phytotoxin isolated from the plant, Aethusa cynapium. It has the role of GABAA receptor antagonist. It has the role of phytotoxin. It is also related to or classified as polyene, enyne.
The molecule <smiles>C(C/C(=C/C(=O)O)/C(=O)O)CC(=O)O</smiles> is a tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of a cis-dihomoaconitate(3-).
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of cholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC1=CC=C(O1)C=NNC(=O)C2=C(OC=C2)C</smiles> is 2-methyl-N-[(5-methyl-2-furanyl)methylideneamino]-3-furancarboxamide. Its functional parent is 3-furoic acid. It is also related to or classified as furoic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has the role of mouse metabolite. It is also related to or classified as epoxide .
The molecule <smiles>NC1=C(O)C=CC(C(O)=O)=C1O</smiles> is an aminobenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 4, and by an amino group at position 3. It has the role of bacterial metabolite. It is a conjugate acid of 3-amino-2,4-dihydroxybenzoate. It is also related to or classified as aminobenzoic acid, dihydroxybenzoic acid.
The molecule <smiles>CC1C(C=2C=CC(=C(C2CO1)O)O)=O</smiles> is 7,8-dihydroxy-3-methyl-1H-isochromen-4-one. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide that consists of D-glucosamine having a beta-D-galactosyl residue attached at position 4. It is also related to or classified as lactosamines.
The molecule <smiles>CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O</smiles> is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of resorcinols, an aromatic ether and a member of catechols.
The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It is also related to or classified as epoxy steroid.
The molecule <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>C1CSS[C@H]1CCCCC(=O)O</smiles> is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. It is a lipoic acid, a heterocyclic fatty acid, a thia fatty acid and a member of dithiolanes. It derives from an octanoic acid. It is an enantiomer of a (R)-lipoic acid.
The molecule <smiles>COC(=O)CN(C\C=C\c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1</smiles> is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group.  It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as glycine derivative, tertiary amino compound.
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]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O</smiles> is A methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is also related to or classified as methyl glycoside, oligosaccharide derivative.
The molecule <smiles>OC(=O)c1cccc(C=O)c1O</smiles> is A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. Its functional parent is salicylic acid. It is also related to or classified as aldehyde .  It is also related to or classified as phenols . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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[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)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O</smiles> is 3-(2-furanyl)-2-propenoic acid (3-formylphenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,15Z)-3-hydroxytetracosenoyl-CoA(4-). It is also related to or classified as very long-chain (S)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>Oc1cc2cc[nH]c2cc1O</smiles> is 5,6-dihydroxyindole. It has the role of mouse metabolite. It is also related to or classified as dihydroxyindole.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is 4-Androstenediol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-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 trans-2-icosenoyl-CoA(4-).
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is capsanthin. It has the role of plant metabolite. It is also related to or classified as carotenone.
The molecule <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has the role of anxiolytic drug. It has the role of sedative. It has the role of serotonergic agonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O</smiles> is A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC</smiles> is 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> is carteolol hydrochloride. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of antiglaucoma drug. It is also related to or classified as hydrochloride.
The molecule <smiles>c1ccc2oc(cc2c1)-c1ccncc1</smiles> is 4-(1-benzofuran-2-yl)pyridine. It has the role of antidepressant. It is also related to or classified as pyridines, 1-benzofurans.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C(O)(C(O)C)C</smiles> is Pluraflavin B. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC</smiles> is A methyl ester resulting from the formal condensation of aklanonic acid with methanol. Its functional parent is aklanonic acid. It is a conjugate acid of methyl aklanonate(1-). It is also related to or classified as methyl ester .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as polyphenol.