anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a beta-D-galactoside, an organochlorine compound, an organobromine compound and a D-aldohexose derivative.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)C is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate.
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCCO)O)O)O is a member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. It is a tetrol, a prostaglandins Falpha, a secondary allylic alcohol and a primary alcohol. It derives from a prostaglandin F1alpha.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4 is 1-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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 O[C@H](COP(O)(O)=O)C(=O)C(O)=O O[C@H](COP(O)(O)=O)C(=O)C(O)=O is A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is butyric acid . It is a conjugate acid of (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid , oxoalkyl phosphate , hydroxyalkyl phosphate , carboxyalkyl phosphate .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO is A 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has the role of mouse metabolite . It is also related to or classified as 2-aminoicosane-1,3-diol  .
The molecule C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O is a nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADPH(4-).
The molecule 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)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@@H]2C[C@@H](O1)N1[C@@H](C3=NC(=O)N(C=C3C)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O2)O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=CC(=NC2=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)O)[C@@](C(=O)NC1=O)(C)O is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3).
The molecule C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O is conjugate base of cimicifugic acid D; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .
The molecule CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C is 4-hydroxy-1-(4-methylphenyl)-3-pyrazolecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule O=C(N)[C@H]1N=C(C2=NC=CC=C2O)[C@@](C1)(O)CC O=C(N)[C@H]1N=C(C2=NC=CC=C2O)[C@@](C1)(O)CC is Siderochelin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC[C@@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1 CC[C@@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1 is an azamacrocycle with formula C34H32N8O7S isolated from the cultured mycelium of Streptomyces nobilis. It exhibits potent cytotoxic activity against human cancer cell lines. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as benzenes , heterodetic cyclic peptide , 1,3-thiazoles , 1,3-oxazoles , azamacrocycle .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4 is N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(C(C(O)=O)N)C1=CC=CC=C1F C(C(C(O)=O)N)C1=CC=CC=C1F is A phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylalanine derivative , non-proteinogenic alpha-amino acid .
The molecule CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2 CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2 is 2-chloro-N-[4-(2-furanyl)but-3-en-2-ylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.
The molecule CC(C)C(C(C)C)N is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether.
The molecule C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC is LSM-39505. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(N)=O CCCC(N)=O is A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is also related to or classified as primary fatty amide  . It is also related to or classified as butanamides .
The molecule C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-] is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.
The molecule CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO is A sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. Its functional parent is C20 sphinganine . It is also related to or classified as sphingoid  .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has a role as an epitope. It is a D-Galp-(1->3)-D-GalpNAc, a galactosamine oligosaccharide and an amino disaccharide.
The molecule CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist.
The molecule C1CN(CCC1N2C3=C(C=C(C=C3)Cl)[NH2+]C2=O)CCCN4C5=CC=CC=C5[NH2+]C4=O.C(=C\\C(=O)[O-])\\C(=O)[O-] is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone.
The molecule [C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C [C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C is A sesquiterpene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotetracyclic compound .
The molecule C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3 C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3 is (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4 C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4 is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C is 1-(2-fluorophenyl)-3-[(5R,6R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2OC)C O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2OC)C is 5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3 is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-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 C[NH3+].[Cl-] is the hydrochloride formed from methylamine. It is a hydrochloride, an organoammonium salt and a one-carbon compound. It contains a methylammonium.
The molecule [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O is A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has the role of fungal metabolite . Its functional parent is cephalosporanic acid . It is a conjugate acid of cephalosporin C(1-) . It is also related to or classified as cephalosporin  .
The molecule CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has a role as an ion transport inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor and a loop diuretic. It is an aromatic ether, a monocarboxylic acid, an aromatic ketone and a dichlorobenzene. It derives from an acetic acid.
The molecule CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O)O is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)O is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, four deoxyadenosine and three thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-G-T-A-C-G-A-C-A-T-G-G-A-C-C-T-C-G-G-C. It has a role as an antigen and an antisense oligonucleotide.
The molecule C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O is major species at pH 7.3. It is also related to or classified as isoleucine derivative .
The molecule CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-39578. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)O)N)O is a L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has a role as a metabolite. It is a tautomer of a L-threo-3-phenylserine zwitterion.
The molecule [H]C(CC(=C)C(C)C)=C(C)C(O)=O [H]C(CC(=C)C(C)C)=C(C)C(O)=O is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. Its functional parent is 2-heptenoic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .
The molecule Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O is A quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a conjugate acid of quercetin 3,3'-bissulfate(3-) . It is also related to or classified as quercetin bissulfate , trihydroxyflavone .
The molecule CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO is A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. Its functional parent is sphing-8-enine . It is also related to or classified as sphingoid  .
The molecule CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(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)/COS(=O)(=O)[O-] is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group.
The molecule CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid.
The molecule C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
The molecule Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 is A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has the role of antimicrobial agent . It has the role of xenobiotic . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of environmental contaminant . Its functional parent is 1,3-diphenylurea .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .
The molecule OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H] OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H] is an omega-hydroxy-long-chain fatty acid that is hexadec-7-enoic acid carrying a hydroxy group at position 16.  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid .
The molecule [H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H] [H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H] is ajmalan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[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]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[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]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .
The molecule O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O is dUDP. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dUDP(3-) . It is also related to or classified as deoxyuridine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-diphosphate .
The molecule OI1OC(=O)c2ccccc12 OI1OC(=O)c2ccccc12 is A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is also related to or classified as benziodoxole .
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4 CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4 is (2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O is A member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has the role of osteogenesis regulator . It is also related to or classified as barbiturates  . It is also related to or classified as substituted aniline .
The molecule CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)C is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.