The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3</smiles> is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.


The molecule <smiles>CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O</smiles> is a 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). It is a 16alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O</smiles> is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (2E,5Z,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>C(CC[NH3+])CC[NH2+]CCC[NH3+]</smiles> is a triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aminopropylcadaverine.


The molecule <smiles>CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)C)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)C)C3=CC(O)=C(OC)C=C3</smiles> is 3'-Hydroxy-5,7,4'-trimethoxy-8-C-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](NC)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](NC)C2(C)C</smiles> is (+)-buxaminol C. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has the role of epitope .  It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as (14)C-modified compound .


The molecule <smiles>CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. It is a L-alanine derivative, a L-cysteine derivative, a sulfoxide, a N-acetyl-L-amino acid and an olefinic compound. It derives from an alliin. It is a conjugate acid of a N-acetylalliin(1-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(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]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O</smiles> <smiles>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O</smiles> is pentetate(4-). It is a conjugate acid of pentetate(5-) . It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)C(=C([C@@]4(CC3)C)C5=COC=C5)O)C)C</smiles> is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC(=O)\C(=C\C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](N(C)C)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC(=O)\C(=C\C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](N(C)C)C2(C)C</smiles> is Cyclobuxophylline K. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC(=O)N)CC5=CNC6=CC=CC=C65)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9</smiles> is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.


The molecule <smiles>CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC</smiles> is A (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has the role of epitope .  It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  . It is also related to or classified as (14)C-modified compound .


The molecule <smiles>C1CCNC(C1)C2=CN=CC=C2</smiles> is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC(=O)CC(O)=O</smiles> is Luteolin 4'-methyl ether 7-(6''-malonylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NCCN(CCN)N(O)N=O</smiles> <smiles>NCCN(CCN)N(O)N=O</smiles> is A nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has the role of nitric oxide donor . It is also related to or classified as nitroso compound , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. It is a hexadecanoate ester and a wax ester. It derives from an icosan-1-ol.


The molecule <smiles>CC(C)C12CCC(C)C1C2</smiles> <smiles>CC(C)C12CCC(C)C1C2</smiles> is thujane. It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC1=CC(=NC2=C(C=NN12)C(=NOC(=O)C3=CC=CC=C3F)N)C</smiles> <smiles>CC1=CC(=NC2=C(C=NN12)C(=NOC(=O)C3=CC=CC=C3F)N)C</smiles> is 2-fluorobenzoic acid [[amino-(5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)[C@H](C)N(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)[C@H](C)N(C)C</smiles> is Buxamine A. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)[O-])NC(=O)N2</smiles> is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide.


The molecule <smiles>CN(C)C(=O)NC1=CC=CC=C1</smiles> <smiles>CN(C)C(=O)NC1=CC=CC=C1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. It is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. It has the role of herbicide . It has the role of photosystem-II inhibitor . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate.


The molecule <smiles>O(C1[C@@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Syringetin 3-(6'''-acetylglucosyl)(1->3)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O</smiles> is a 3-oxo-5beta-steroid formed from corticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone. It derives from a hydride of a pregnane.


The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1</smiles> <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1</smiles> is A member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has the role of antinematodal drug . Its functional parent is fenbendazole . It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles , carbamate ester .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NCCSC(=O)C(CC)C(O)CCC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> <smiles>O=C(NCCSC(=O)C(CC)C(O)CCC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> is 3-Hydroxy-2-Ethylhexenoic acid Coenzyme A. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@@H](NC(=O)c4ccccc4)C=C[C@]3(O)CC1=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]21C)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@@H](NC(=O)c4ccccc4)C=C[C@]3(O)CC1=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]21C)OC(C)=O</smiles> is Buxalongifolamidine. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>C1=C([C-]=C(C=[N+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-])C(=[SH+])O.[Ni]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide.


The molecule <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1</smiles> <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1</smiles> is A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has the role of insecticide . It has the role of environmental contaminant . It has the role of phospholipid biosynthesis inhibitor . It has the role of antifungal agrochemical . Its functional parent is malonic acid . It is also related to or classified as isopropyl ester  . It is also related to or classified as malonate ester , dithiolanes .


The molecule <smiles>[Li+].[Li+].[Li+].C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin.


The molecule <smiles>[O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC(O)=C(OC)C=C3</smiles> <smiles>[O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC(O)=C(OC)C=C3</smiles> is 5,4'-Dimethyl-6-hydroxyluteolinidin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12</smiles> <smiles>[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12</smiles> is 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole. It has the role of fluorochrome . It is also related to or classified as benzoxadiazole .


The molecule <smiles>CC(C)NC(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> <smiles>CC(C)NC(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> is 5-(4-bromophenyl)-N-propan-2-yl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=C(C=C(C=C3)C4=NN=C(O4)C)C</smiles> is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of 1,3,4-oxadiazoles, a monocarboxylic acid amide, a member of cyclopropanes and a ring assembly.


The molecule <smiles>COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)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)C(=O)O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3). It is a beta-D-glucoside and a trisaccharide derivative.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C(=CCCC)CC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C(=CCCC)CC</smiles> is 2-Ethylhexenoic acid Coenzyme A. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)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>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)O</smiles> is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.


The molecule <smiles>S(OC1C(O)C(O)C(OC1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> <smiles>S(OC1C(O)C(O)C(OC1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> is 4'-Methylisoscutellarein 8-(2''-sulfoglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@]3([H])C(C[C@]4(O)C=C[C@H](NC(=O)c5ccccc5)[C@@](C)(CO1)[C@]24[H])=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]31C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@]3([H])C(C[C@]4(O)C=C[C@H](NC(=O)c5ccccc5)[C@@](C)(CO1)[C@]24[H])=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]31C)OC(C)=O</smiles> is (+)-buxafuranamide. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of ditrans,polycis-undecaprenyl phosphate(2-) . It is also related to or classified as undecaprenyl phosphate .


The molecule <smiles>CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has a role as a cytokinin.


The molecule <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC([O-])=O</smiles> <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC([O-])=O</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of secoxyloganin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-) .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](N(C)C)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](N(C)C)C2(C)C</smiles> is buxaminol A. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>C[C@@H](N)C(=O)N[C@H](CO)C(O)=O</smiles> <smiles>C[C@@H](N)C(=O)N[C@H](CO)C(O)=O</smiles> is A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is also related to or classified as dipeptide  .


The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C/C=C/C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]</smiles> is a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a Cy5 dye. It contains a C5-indocyanine cation.


The molecule <smiles>CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group. It is also related to or classified as morpholines .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)C5O)C</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)C5O)C</smiles> is Isorhamnetin 3-(4'''-p-coumarylrobinobioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C(=O)C)C(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid.


The molecule <smiles>CC(O)CC(=O)C(O)=O</smiles> <smiles>CC(O)CC(=O)C(O)=O</smiles> is 4-hydroxy-2-oxopentanoic acid. It has the role of Escherichia coli metabolite . Its functional parent is valeric acid . It is a conjugate acid of 4-hydroxy-2-oxopentanoate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 4-hydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/CO</smiles> is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups while that at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a catechol, a phenylpropanoid and a member of guaiacols. It derives from a cinnamyl alcohol.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CC(=O)CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]2OC([C@@H](O)C(C2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CC(=O)CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]2OC([C@@H](O)C(C2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> is F-16438 F. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol.


The molecule <smiles>C(=C/C(=O)O)\\C(=O)O</smiles> is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator and a fundamental metabolite. It is a conjugate acid of a fumarate(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. It derives from a cellobiose. It is a conjugate acid of a 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-).


The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@@H]([C@@H]2C)N(C)C</smiles> <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@@H]([C@@H]2C)N(C)C</smiles> is 31-demethylbuxaminol. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>O1C(C2=CC=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7-Dihydroxy-3-methoxy-4'-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[Al+3]</smiles> is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium.


The molecule <smiles>OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. Its functional parent is beta-L-galactose . It is a conjugate acid of alpha-L-galactose 1-phosphate(2-) . It is also related to or classified as L-galactose 1-phosphate  .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C</smiles> is a tripeptide consisting of Gln-Ala-Arg carrying a Boc group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a tripeptide, a member of coumarins and a carbamate ester.


The molecule <smiles>Cc1cccc(C)c1NC(=O)CN</smiles> <smiles>Cc1cccc(C)c1NC(=O)CN</smiles> is A amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has the role of drug metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.


The molecule <smiles>Cc1cccc2c1ccc1ccccc21</smiles> <smiles>Cc1cccc2c1ccc1ccccc21</smiles> is A member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has the role of mutagen . It is also related to or classified as phenanthrenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of tri-trans,poly-cis-undecaprenyl diphosphate(3-) . It is also related to or classified as undecaprenyl diphosphate  .


The molecule <smiles>[H]C(=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)C(=O)COP([O-])([O-])=O</smiles> is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC</smiles> is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is an acetate ester and a dimethoxybenzene.


The molecule <smiles>CC(C(=O)[O-])[NH2+]C(C)C(=O)[O-]</smiles> is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Ikarisoside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](OC(CC)=O)C([C@H](CC)C)=O</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](OC(CC)=O)C([C@H](CC)C)=O</smiles> is xenocyloin E. It is also related to or classified as xenocyloin  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)(C)NC(=S)NNC(=O)C1=CC=CC=C1Cl</smiles> <smiles>CC(C)(C)NC(=S)NNC(=O)C1=CC=CC=C1Cl</smiles> is 1-tert-butyl-3-[[(2-chlorophenyl)-oxomethyl]amino]thiourea. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N</smiles> is a member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has a role as an adenosine A2B receptor agonist, a cardioprotective agent and an anti-inflammatory agent. It is an aminopyridine, a cyanopyridine, an aryl sulfide, a monocarboxylic acid amide, an aromatic ether and a member of cyclopropanes.


The molecule <smiles>O=C(NCCSC(=O)C(C(=O)CCC)CC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> <smiles>O=C(NCCSC(=O)C(C(=O)CCC)CC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> is 3-Oxo-2-Ethylhexanoic acid Coenzyme A. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])C=C[C@@]4([H])C(C)(C)[C@H]([C@H](O)C[C@@]44C[C@@]34CC[C@]12C)N(C)C)[C@H](C)N(C)C</smiles> <smiles>[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])C=C[C@@]4([H])C(C)(C)[C@H]([C@H](O)C[C@@]44C[C@@]34CC[C@]12C)N(C)C)[C@H](C)N(C)C</smiles> is cyclonataminol. It has the role of metabolite . It is also related to or classified as steroid alkaloid .


The molecule <smiles>O=C(N(C1=CC=C(OC)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> <smiles>O=C(N(C1=CC=C(OC)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monomethoxybenzene , piperidines , tertiary amino compound .


The molecule <smiles>O=C(NCCSC(=O)C(CC)CCCC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> <smiles>O=C(NCCSC(=O)C(CC)CCCC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> is 2-ethylhexanoic acid coenzyme A. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(C)CO[C@@]3(CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C)C=C[C@@H]4NC(=O)c1ccccc1</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(C)CO[C@@]3(CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C)C=C[C@@H]4NC(=O)c1ccccc1</smiles> is O10-natafuranamine. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCC(=O)N1CC(CC1C(=O)O)O</smiles> is a 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O</smiles> is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C[NH3+]</smiles> is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine.


The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(O)C=C3</smiles> is 3',4'-Dihydroxy-5,7-dimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[H]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)[O-])O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a gossypetin.


The molecule <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is pentetate(3-). It is a conjugate acid of pentetate(4-) . It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12</smiles> <smiles>[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12</smiles> is anthracene-9,10-dialdehyde.  It is also related to or classified as anthracenedialdehyde  . It is also related to or classified as acene-9,10-dialdehyde .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate.


The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CO[C@@H]([C@@H]4NC(=O)c4ccccc4)[C@@]4([H])O[C@@]34CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C</smiles> <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CO[C@@H]([C@@H]4NC(=O)c4ccccc4)[C@@]4([H])O[C@@]34CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C</smiles> is O2-natafuranamine. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 3-hydroxynaphthalene-2,7-disulfonic acid carrying a {2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl group at position 4. The tetrasodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound and a member of naphthols. It is a conjugate acid of a Ponceau S(4-).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>CC(=O)N1C=C(C2=CC=CC=C21)C=O</smiles> is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Hispidulin 7-(6''-E-p-Coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of ditrans,polycis-tetradecaprenyl diphosphate(3-) . It is also related to or classified as tetradecaprenyl diphosphate  .


The molecule <smiles>[O-]C(=O)C1CSCC[NH2+]1</smiles> <smiles>[O-]C(=O)C1CSCC[NH2+]1</smiles> is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of thiomorpholine-3-carboxylate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is a conjugate base of an aldehydo-D-glucose 6-phosphate.


The molecule <smiles>C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O</smiles> <smiles>C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . Its functional parent is trans-caffeic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/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(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC(C(=O)O)O</smiles> is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate.


The molecule <smiles>C[C@@H](CCCC(C)CCCC(C)CCCC(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 multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA.


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)C)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)C)C4=CC=C(O)C=C4)CO</smiles> is 6-C-Methylkaempferol 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](\C=C\ONC=O)C(O)=O</smiles> <smiles>N[C@@H](\C=C\ONC=O)C(O)=O</smiles> is 2-amino-4-formylaminooxy-but-3E-enoic acid. It has the role of metabolite . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. Its functional parent is ditrans,polycis-dodecaprenyl phosphate . It is a conjugate acid of ditrans,polycis-dodecaprenyl diphosphate(3-) . It is also related to or classified as dodecaprenyl diphosphate  .


The molecule <smiles>COCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has a role as an apoptosis inducer, a mutagen, an antineoplastic agent and a human xenobiotic metabolite. It contains a methoxyacetate.


The molecule <smiles>CCC(O)C(=O)CC</smiles> <smiles>CCC(O)C(=O)CC</smiles> is A hexanone that is hexan-3-one substituted by a hydroxy group at position 4.  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hexanone .


The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O</smiles> is pentetic acid. It has the role of copper chelator . It is a conjugate acid of pentetate(1-) . It is also related to or classified as pentacarboxylic acid .


The molecule <smiles>O=C1OC=2C3=C(O)C=C(OC)C=C3C(C)=CC2C(=C1O)OC</smiles> <smiles>O=C1OC=2C3=C(O)C=C(OC)C=C3C(C)=CC2C(=C1O)OC</smiles> is 3,10-dihydroxy-4,8-dimethoxy-6-methylbenzocoumarin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H]1O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H]1O)CO</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol  .  It is also related to or classified as disaccharide  . It is also related to or classified as monocarboxylic acid , sulfamic acids , oligosaccharide sulfate .


The molecule <smiles>CC1=CC(=O)O[C@@H](C1(C)C)CC(=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</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-).


The molecule <smiles>C1=CC(=CC=C1/C=C/C=C/C=C/C(=O)C2=CC=C(C=C2)O)O</smiles> is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC(=O)C(CC)C</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC(=O)C(CC)C</smiles> is 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(=O)c1cc(OC)c(O)c(OC)c1O</smiles> <smiles>CCC(=O)c1cc(OC)c(O)c(OC)c1O</smiles> is an  aromatic ketone that is  propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has the role of plant metabolite . It is also related to or classified as resorcinols , dimethoxybenzene , aromatic ketone .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of ditrans,polycis-tridecaprenyl diphosphate(3-) . It is also related to or classified as tridecaprenyl diphosphate  .


The molecule <smiles>[6Li]</smiles> is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1.


The molecule <smiles>COC1=CC=CC(=C1)C2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2</smiles> <smiles>COC1=CC=CC(=C1)C2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2</smiles> is 2-(3-methoxyphenyl)-3,5,6,7,8,9-hexahydrocyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>O([C@@H]1OCC(OC(=O)C)(C1O)CO)C2[C@@H](O)[C@H](O)CO[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5</smiles> <smiles>O([C@@H]1OCC(OC(=O)C)(C1O)CO)C2[C@@H](O)[C@H](O)CO[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5</smiles> is Luteolin 7-(3'''-acetylapiosyl-(1->2)-xyloside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-galactose . Its functional parent is beta-D-mannose . It is also related to or classified as glycosylmannose .


The molecule <smiles>B(B(O)O)(O)O</smiles> is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).


The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a tertiary alcohol, a hydroxy monocarboxylic acid, a methyl ester and a dicarboxylic acid monoester.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@@]4(CC=C32)C(O)=O)C1(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@@]4(CC=C32)C(O)=O)C1(C)C</smiles> is A  pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is friedelin .   It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of trans,poly-cis-decaprenyl diphosphate(3-) . It is also related to or classified as decaprenyl diphosphate  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O)O)O)O</smiles> is a glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative.


The molecule <smiles>OC(=O)C1CSCCN1</smiles> <smiles>OC(=O)C1CSCCN1</smiles> is A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of thiomorpholine-3-carboxylate . It is also related to or classified as thiomorpholinemonocarboxylic acid .


The molecule <smiles>C(CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).


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(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.


The molecule <smiles>C[C@H]1OC(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H]1OC(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  pentacyclic triterpenoid isolated from the leaves of  Garcia parviflora. Its functional parent is friedelin . It is also related to or classified as pentacyclic triterpenoid , terpene lactone , epsilon-lactone .


The molecule <smiles>CC(C(=O)NC)SCCSP(=O)(OC)OC</smiles> is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> is 7-Hydroxyflavanone beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has the role of antigen . It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>COc1cc(ccc1O)C(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> <smiles>COc1cc(ccc1O)C(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 A 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. Its functional parent is propionyl-CoA . It is a conjugate acid of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-) . It is also related to or classified as 3-hydroxypropionyl-CoA .


The molecule <smiles>CCC/C(=C/C(=O)O)/C</smiles> is a monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. It is a short-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a (2E)-hexenoic acid. It is a conjugate acid of a (2E)-3-methylhex-2-enoate.


The molecule <smiles>c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34</smiles> <smiles>c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34</smiles> is dibenzo[a,l]pyrene. It has the role of mutagen . It has the role of human metabolite . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CO)O)O)CO)CO)O)O</smiles> is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7S,8S)-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC(O)=O)[C@@H](O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1</smiles> <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC(O)=O)[C@@H](O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1</smiles> is A  pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. Its functional parent is friedelin . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O)O</smiles> is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=C(O)C2)C(=O)/C=C/C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=C(O)C2)C(=O)/C=C/C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Chalconaringenin 2'-O-glucoside 4'-O-gentobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> is A metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has the role of cofactor . It is a conjugate acid of Fe-coproporphyrin III(4-) . It is also related to or classified as metalloporphyrin .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N</smiles> is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a neocasomorphin(1-).


The molecule <smiles>Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1</smiles> <smiles>Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1</smiles> is zomepirac. It has the role of non-steroidal anti-inflammatory drug . It has the role of cardiovascular drug . Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid , pyrroles , aromatic ketone , monochlorobenzenes .


The molecule <smiles>N#Cc1cc2cc3ccccc3cc2cc1C#N</smiles> <smiles>N#Cc1cc2cc3ccccc3cc2cc1C#N</smiles> is anthracene-2,3-dinitrile.  It is also related to or classified as anthracenedinitrile  . It is also related to or classified as acene-2,3-dinitrile .


The molecule <smiles>C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O</smiles> is a methyl ester derived from (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a member of tetracenes, a methyl ester, a tertiary alcohol, a polyketide, a member of tetracenequinones and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).


The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O</smiles> <smiles>OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O</smiles> is pentetate(2-). It is a conjugate acid of pentetate(3-) . It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](O)C3)[H])[H])COC([C@@H](NC(CC5=CC=CC=C5)=O)[C@@]6(N[C@H](C(S6)(C)C)C(O)=O)[H])=O)C</smiles> <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](O)C3)[H])[H])COC([C@@H](NC(CC5=CC=CC=C5)=O)[C@@]6(N[C@H](C(S6)(C)C)C(O)=O)[H])=O)C</smiles> is DON-15-penicillin G. Its functional parent is deoxynivalenol . Its functional parent is benzylpenicillin . It is also related to or classified as trichothecene  .


The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NC(C)C</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.


The molecule <smiles>[H]C(=O)c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>[H]C(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is 4-formylbenzenesulfonic acid. It is a conjugate acid of 4-formylbenzenesulfonate . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is isorhamnetin 3-rutinoside-7-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]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is  friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has the role of plant metabolite . Its functional parent is friedelin . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has the role of antigen . It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is a conjugate base of a D-xylulose 1,5-bisphosphate.


The molecule <smiles>CC(C(C1=CC(=C(C=C1)OC)O)O)C23C(O2)C(=O)C(=CC3=O)OC</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 a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.


The molecule <smiles>C[C@@H](C(O)=O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1C=C</smiles> <smiles>C[C@@H](C(O)=O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1C=C</smiles> is A  tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , tetracyclic triterpenoid .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO)O</smiles> is (2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.


The molecule <smiles>C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester. It is also related to or classified as thiophenes , C-nitro compound .


The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-).


The molecule <smiles>OCC(CO)O[N+]([O-])=O</smiles> <smiles>OCC(CO)O[N+]([O-])=O</smiles> is A mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 2 is replaced by a nitro group. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as mononitroglycerol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/2,3-OH-26:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (+)-trans-epsilon-viniferin.


The molecule <smiles>[S-]C#N</smiles> <smiles>[S-]C#N</smiles> is A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has the role of human metabolite . It is also related to or classified as sulfur molecular entity , pseudohalide anion .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (3R,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain (R)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O</smiles> <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O</smiles> is idarubicin. It is also related to or classified as deoxy hexoside , anthracycline antibiotic , monosaccharide derivative .


The molecule <smiles>CC(C(=O)C)O</smiles> is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24\C=C\CC</smiles> <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24\C=C\CC</smiles> is 1',2'-didehydrostemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]2CCSS2)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(OC(=O)C7=CC=CC=C7)C6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(OC(=O)C7=CC=CC=C7)C6O)CO</smiles> is Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which both of the stereocentres in the morpholine ring have S configuration. It is also related to or classified as trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine .


The molecule <smiles>CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C</smiles> is a member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. It has a role as a cofactor.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C([C@H](C[C@@H]2O)O)(C)C)O)C(=O)C4=C)O</smiles> is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2c(C)c(C)c(O)cc2C=C1</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2c(C)c(C)c(O)cc2C=C1</smiles> is dehydro-gamma-tocopherol. It has the role of metabolite . It is also related to or classified as tocopherol  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C5=C6OC(C=CC6=C7N(C8=C(C(=O)C7=C5O)C=CC(O)=C8OC)C)(C)C)[H])(C(O)(C)C)[H]</smiles> <smiles>O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C5=C6OC(C=CC6=C7N(C8=C(C(=O)C7=C5O)C=CC(O)=C8OC)C)(C)C)[H])(C(O)(C)C)[H]</smiles> is Citbismine D. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>O[Se](=O)[O-]</smiles> is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has a role as an electron donor.


The molecule <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2ccccc2o1</smiles> <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2ccccc2o1</smiles> is stemofuran K. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCCO)(C)C)C=C2)[H]</smiles> <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCCO)(C)C)C=C2)[H]</smiles> is CP 47,497-C8-homolog C-8-hydroxy metabolite.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/26:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> <smiles>CC(O)(CC(=O)C(O)=O)C(O)=O</smiles> is 4-hydroxy-4-methyl-2-oxoglutaric acid. Its functional parent is glutaric acid . It is a conjugate acid of 4-hydroxy-4-methyl-2-oxoglutarate(2-) . It is also related to or classified as tertiary alcohol  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 9-cis-retinol.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-chlorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-chlorobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=CC=CC2=C1C(=O)C3=CC=CC=C3N2</smiles> <smiles>COC1=CC=CC2=C1C(=O)C3=CC=CC=C3N2</smiles> is 1-methoxy-10H-acridin-9-one. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[O-]C(=O)CC(S[Au])C([O-])=O</smiles> <smiles>[O-]C(=O)CC(S[Au])C([O-])=O</smiles> is A C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl</smiles> is a hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C(N1)CC2=C(C(=CN2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane.


The molecule <smiles>CN(C)C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)S(=O)(=O)NCCNC(=O)C4=C(C(=C(C(=C4F)F)F)F)F</smiles> is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is Chrysoeriol 7-apiosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc(c(C)c(OC)c1C)-c1cc2c(O)cccc2o1</smiles> <smiles>COc1cc(c(C)c(OC)c1C)-c1cc2c(O)cccc2o1</smiles> is stemofuran J. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-beta1-6-Ins-1-P-Cer(t18:0/24:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate).


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3R,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)CO)O)O)O</smiles> is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol.


The molecule <smiles>CC([NH3+])C([NH3+])CCCCCC([O-])=O</smiles> <smiles>CC([NH3+])C([NH3+])CCCCCC([O-])=O</smiles> is conjugate acid of 7,8-diaminononanoic acid. It is a conjugate acid of 7,8-diaminononanoic acid . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is also related to or classified as primary alcohol  . It is also related to or classified as ergot alkaloid , benzoindole , secondary amino compound , organic heterotricyclic compound .


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)CC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively.


The molecule <smiles>CC(C[N+](C)(C)C)OC(C)=O</smiles> <smiles>CC(C[N+](C)(C)C)OC(C)=O</smiles> is A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has the role of vasodilator agent . It has the role of cholinergic agonist . It has the role of muscarinic agonist . It has the role of bronchoconstrictor agent . It has the role of epitope . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as acetate ester  .


The molecule <smiles>CC(C)S(=O)(=O)[O-]</smiles> is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid.


The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is 5,7,4'-Trihydroxy-3-methoxy-6-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2c(O)cccc2o1</smiles> <smiles>COc1c(C)c(O)c(C)c(c1C)-c1cc2c(O)cccc2o1</smiles> is stemofuran F. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d20:0/2-OH-26:0) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)Cl)Cl</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 2-chlorobenzoic acid.


The molecule <smiles>C1=CC=C(C=C1)NO</smiles> is an N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent.


The molecule <smiles>[Na+].OC(=O)CC(S[Au])C([O-])=O</smiles> <smiles>[Na+].OC(=O)CC(S[Au])C([O-])=O</smiles> is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is also related to or classified as gold coordination entity , organic sodium salt .


The molecule <smiles>COc1cc(c(C)c(O)c1C)-c1cc2ccccc2o1</smiles> <smiles>COc1cc(c(C)c(O)c1C)-c1cc2ccccc2o1</smiles> is stemofuran L. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide  .


The molecule <smiles>C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O</smiles> is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of a cinchonan.


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C=NNC(=O)OC(C)(C)C</smiles> <smiles>CCN(CC)C1=CC=C(C=C1)C=NNC(=O)OC(C)(C)C</smiles> is N-[[4-(diethylamino)phenyl]methylideneamino]carbamic acid tert-butyl ester. It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>C1CN(P(=O)(OC1)NCCCl)CCCl</smiles> is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .