mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', methoxy groups at positions 5 and 7 and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.
The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl</smiles> is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It derives from a biphenyl-2,3-diol.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2</smiles> is 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as androstanoid, fluorinated steroid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)[NH3+])C(=O)[O-]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Pro. Major species at pH 7.3. It is a tautomer of a His-Pro.
The molecule <smiles>Oc1ccc(CC([O-])=O)cc1</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(OC)C2)CO</smiles> is Pinostrobin 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]1CO</smiles> is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>Cl.C=1C=CC(=CC1)C2=CCN(C)CC2</smiles> is MPTP hydrochloride. It has the role of neurotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Petunidin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)CCC3=CC=CC=C3)OC(=O)C)C4=CC=C(C=C4)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.
The molecule <smiles>C(c1ccccc1)c1ccccc1</smiles> is A diarylmethane that is methane substituted by two phenyl groups. It is also related to or classified as diarylmethane.
The molecule <smiles>CCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
The molecule <smiles>C1N(CCOC1)[C@H]2C(=O)C[C@@H]([C@@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.C1N(CCOC1)[C@H]2C(=O)C[C@@H]([C@@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of (1R,2R,5S)-AH23848. It contains a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848 hemicalcium salt.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#25. Its functional parent is oscr#25. It is a conjugate acid of oscr#25-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> is (E,E)-piperonyl-CoA. Its functional parent is coenzyme A. Its functional parent is (E,E)-piperic acid. It is a conjugate acid of (E,E)-piperonyl-CoA(4-). It is also related to or classified as benzodioxoles, unsaturated fatty acyl-CoA.
The molecule <smiles>C(CO)/C=C/CC(=O)O</smiles> is a medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. It is a medium-chain fatty acid, a straight-chain fatty acid, a hydroxy monounsaturated fatty acid and a homoallylic alcohol. It derives from a 3-hexenoic acid.
The molecule <smiles>CCCCOc1ccc(CC(=O)NO)cc1</smiles> is A hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It is also related to or classified as hydroxamic acid, aromatic ether.
The molecule <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3S)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C1(OC(OCCCN)(C(=O)O)CC(O)C1OC2(OC([H])(C(O)C(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)C2)C(OC4OC(CO)C(O)C(O)C4N)CO)C(=O)O)C(O)CO</smiles> is A branched amino tetrasaccharide comprised of a trisaccharide chain of 2-acetamido-2-deoxy-alpha-D-glucopyranuronic acid, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid and 3-aminopropyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid residues linked sequentially (1->4) and (2->5). A 2-amino-2-deoxy-beta-D-glucopyranose residue is also linked (1->7) to the 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid residue. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H](C[C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.
The molecule <smiles>C(C(=O)N)[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(N[C@H](C(N3[C@@H](CCC3)C(=O)N4[C@@H](CCC4)C(=O)N5[C@@H](CCC5)C(=O)N[C@H](C(=O)O)CO)=O)C(O)C)=O)CCCNC(=N)N)=O)C(O)C)=O)C(C)C)=O)C(CC)C)=O)=O)CCCCN)=O)CC=6C=CC=CC6)=O)CC=7C=CC=CC7)=O)CC=8N=CNC8)=O)C(C)C)=O)C(C)C)CCC1)N</smiles> is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide .
The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CCCC(=O)O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has the role of human xenobiotic metabolite. It is a conjugate acid of (5S)-hydroperoxy-18-hydroxy-EPE(1-). It is also related to or classified as hydroperoxy(hydroxy)icosapentaenoic acid.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6S5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-1(4+).
The molecule <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-). Its functional parent is 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol(1-) .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)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)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)CCCCCCCC(C)CCCCCCCCCC</smiles> is a phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl residue at the 2-position and a linear pentamannoside at position 6 of the inositol ring. It has a role as an antigen.
The molecule <smiles>IC1=CC(OC2=CC=C(C[C@H]([NH3+])C([O-])=O)C=C2)=CC=C1O</smiles> is major microspecies at pH 7.3. Its functional parent is 3',5'-diiodo-L-thyronine. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> is (-)-Oryzanaphthopyran B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](O)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C(=O)c1ccccc1F</smiles> is 2-fluorobenzoate.  It is also related to or classified as 2-halobenzoate . It is also related to or classified as fluorobenzoate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)O</smiles> is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-).
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\C(O)=O</smiles> is A retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has the role of antineoplastic agent. It has the role of keratolytic drug. It has the role of teratogenic agent. It is a conjugate acid of 13-cis-retinoate. It is also related to or classified as retinoic acid .
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=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3</smiles> is the simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4. It derives from a hydride of a flavan.
The molecule <smiles>CC1(C(OC(O1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C</smiles> is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane.
The molecule <smiles>CCNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an ethyl group. Its functional parent is thiourea. It is also related to or classified as thioureas.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(C[NH3+])C=O</smiles> is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 3-aminopropanal.
The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(O)=O</smiles> is tranexamic acid. It has the role of antifibrinolytic drug. It has the role of hematologic agent. Its functional parent is cyclohexanecarboxylic acid. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->4)-alpha-D-Manp. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as mannotriose.
The molecule <smiles>C([O-])(=O)/C=C/C=1C=CC(C(C1)=[N+]=N)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as carboxylic acid anion . It is also related to or classified as diazo compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II dizwitterion.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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#24. Its functional parent is oscr#24. It is a conjugate acid of oscr#24-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.
The molecule <smiles>O(C1C(OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> is Loquatoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has the role of xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is pivalic acid. It is a conjugate acid of pivaloyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>COC1=CC2=C(C=C1)N=C3[C@@H]4CCCN4C(=O)C5=CC=CC=C5N3C2=O</smiles> is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.
The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)CC=3C4=C(C=CC=C4)NC3)C(O)(C)C5C1=CC(C)(C)C5</smiles> is Stereumamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(CS)C(=O)[O-])S</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-mercapto-2-mercaptomethylpropanoic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has the role of human xenobiotic metabolite. It is a conjugate acid of 18-HEPE(1-). It is also related to or classified as HEPE.
The molecule <smiles>CC[NH+](CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone.
The molecule <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is an organic anion that is the conjugate base of novobiocin. It is also related to or classified as organic anion.
The molecule <smiles>O=C1C(=C[C@@H](O)[C@@H]([C@H]1OC(=O)C2=CC(O)=CC=C2)O)CO</smiles> is Nigrospoxydon C. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>NC(=O)N[C@@H]1NC(=O)NC1=O</smiles> is an optically active form of allantoin having (R)-(-)-configuration. It has the role of mouse metabolite. It is also related to or classified as allantoin .
The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N</smiles> is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It derives from an adenosine.
The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> is (-)-Oryzanaphthopyran A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> is Genistein 7-O-(2-p-coumaroylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O1[C@H]2C=Cc3ccccc3[C@@H]12</smiles> is A naphthalene 1,2-oxide (the 1R,2S-stereoisomer). It has the role of mouse metabolite. It is also related to or classified as naphthalene 1,2-oxide .
The molecule <smiles>CC(=O)O[Pb]OC(=O)C</smiles> is a lead coordination entity in which a central lead(2+) atom is coordinated to two acetate ions. It has a role as an insecticide. It contains a lead(2+).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate.