anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C is (22S)-22-hydroxy C29-steroid. It is also related to or classified as C29-steroid  . It is also related to or classified as 22-hydroxy steroid .
The molecule C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl is A member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has the role of chemical hybridisation agent . It is also related to or classified as monocarboxylic acid , aromatic ether , cinnolines , monochlorobenzenes .
The molecule CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide .
The molecule COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1 COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1 is A  glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7.  It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . Its functional parent is kaempferol . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as rutinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule CN1C=C(C=CC1=O)C(=O)N is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines.
The molecule C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.
The molecule CC(=O)NC1=NC(=CS1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of 1,3-thiazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl.
The molecule O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C/C)/CO)C O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C/C)/CO)C is Antcamphorol C. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O is ddhUMP. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as pyrimidone .
The molecule COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1 COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1 is A glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .
The molecule [H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1 [H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1 is A member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has the role of allergen . Its functional parent is phenylacetic acid . Its functional parent is diphenylamine . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylacetic acids .
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C is 3-chloro-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN=CN4 is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
The molecule C1=CC(=CC=C1N)S(=O)(=O)[O-] is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.
The molecule CNCC(=O)O is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion.
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)C(=O)O)O)C)C is a steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a steroid acid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate.
The molecule CC[C@@H](C)[C@H](C(=O)[O-])O is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.
The molecule [H]C(C)=C1C(C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31 [H]C(C)=C1C(C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31 is bacteriochlorophyll b. It is also related to or classified as methyl ester  . It is also related to or classified as bacteriochlorophyll  .
The molecule C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F is [(8R,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule NC(=[NH2+])NCCCCNC(=O)c1ccccc1 NC(=[NH2+])NCCCCNC(=O)c1ccccc1 is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of benzoylagmatine . It is also related to or classified as guanidinium ion  .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4 is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.
The molecule COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1 COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1 is A glycosyloxyflavone that is  4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4 is N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O is A carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. Its functional parent is D-galactopyranose . It is also related to or classified as cyclic ketal , carbohydrate derivative .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])N is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.
The molecule CC1(CCC2=C(O1)C(=CC3=C2[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)C is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.
The molecule N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C is A dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is also related to or classified as ether  .  It is also related to or classified as dicarboximide  . It is also related to or classified as pyrazoles , organofluorine acaricide .
The molecule C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O is a leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a Delta(6)-trans-12-epi-leukotriene B4.
The molecule CCCCC[C@H](N)C(O)=O CCCCC[C@H](N)C(O)=O is an optically active form of 2-aminoheptanoic acid having L-configuration. It is also related to or classified as 2-aminoheptanoic acid  .
The molecule COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3 COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3 is benzenesulfonic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as benzenesulfonate ester  .
The molecule C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has the role of human xenobiotic metabolite . Its functional parent is octan-1-ol . It is also related to or classified as phthalic acid monoester .
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4 CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4 is cyclopropyl-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-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 [H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C [H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C is A triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has the role of antifungal agent . It is also related to or classified as lactol  . It is also related to or classified as triterpenoid saponin , monosaccharide derivative .
The molecule C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.
The molecule CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide.
The molecule COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC is A member of the class of  propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . Its functional parent is glycerol . It is also related to or classified as guaiacols  . It is also related to or classified as propane-1,3-diols , guaiacyl lignin , phenylpropanoid .
The molecule C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C is a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.
The molecule O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O is A L-ribopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-ribopyranose  .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4 is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)[O-])O)O is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.
The molecule OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is arauridine. It has the role of metabolite . It is also related to or classified as N-glycosyl compound  .
The molecule [H]C(=O)\C=C\CCCCC [H]C(=O)\C=C\CCCCC is the (E)-isomer of oct-2-enal. It has the role of volatile oil component . It has the role of antifungal agent . It is also related to or classified as oct-2-enal  .
The molecule C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.
The molecule CC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
The molecule O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C is A thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has the role of human metabolite . It has the role of rat metabolite .     It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , indoles , peptide antibiotic , thiazolidines .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide.
The molecule COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO is (6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCC(C)C=O is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-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 CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C)N2 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.
The molecule O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O is Calceolarioside B. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .
The molecule C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O is A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having beta-configuration at the anomeric centre. It is also related to or classified as 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose  .