mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCO)O</smiles> is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has a role as an Escherichia coli metabolite. It is a lipid A, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A(4-) (E. coli).
The molecule <smiles>CCS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-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 <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2S,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H]C(=O)COCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. Its functional parent is hexaethylene glycol. It is also related to or classified as hydroxypolyether aldehyde.
The molecule <smiles>C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O</smiles> is a dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a difluorobenzene, a lactam and a secondary alcohol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)NCCO</smiles> is a fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has a role as a metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of an UDP-beta-L-arabinopyranose(2-).
The molecule <smiles>CC(=O)C(C)=NO</smiles> is A ketoxime obtained via formal condensation of butane-2,3-dione with hydroxylamine. It is a reversible myosin ATPase inhibitor. It has the role of cholinesterase reactivator. It has the role of chromogenic compound. It has the role of EC 3.6.1.3 (adenosinetriphosphatase) inhibitor. It is also related to or classified as ketoxime .
The molecule <smiles>[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2</smiles> is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has the role of opioid analgesic. It is also related to or classified as phenols . It is also related to or classified as primary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
The molecule <smiles>COCCOCCOCCOCCOCCOCCO</smiles> is hexaethylene glycol monomethyl ether. Its functional parent is hexaethylene glycol. It is also related to or classified as hydroxypolyether .
The molecule <smiles>COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of cinnamamides, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-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 <smiles>C[Se]CCC(N)C(O)=O</smiles> is A selenoamino acid that is the selenium analogue of methionine. It has the role of plant metabolite. It is also related to or classified as selenoamino acid, selenomethionines.
The molecule <smiles>C[C@@H]1CCO[C@@H](C1)C=C(C)C</smiles> is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9R,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]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 <smiles>CC(=O)NC1=CC(=C(C=C1)C(=O)O)O</smiles> is a amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. It is an amidobenzoic acid and a monohydroxybenzoic acid. It derives from a salicylic acid.
The molecule <smiles>CC(=O)NCCCNCCCCN</smiles> is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)[NH3+])O)CO)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a N'-monoacetylchitobiose-6'-phosphate.
The molecule <smiles>C(C[NH+](C)C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion .
The molecule <smiles>CC(CCCO)[C@H]1CC[C@]2([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is a pentacyclic triterpenoid and a primary alcohol.
The molecule <smiles>OCCOCCOCCOCCOCCOCCOP(O)(O)=O</smiles> is A hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. Its functional parent is hexaethylene glycol. It is also related to or classified as hydroxypolyether phosphate.
The molecule <smiles>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</smiles> is LSM-42425. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo steroid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)O)/C</smiles> is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a monocarboxylic acid and a germacrane sesquiterpenoid. It is a conjugate acid of a germacra-1(10),4,11(13)-trien-12-oate.
The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C</smiles> is a 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyloctanoic acid.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It derives from a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-).
The molecule <smiles>C(C(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.
The molecule <smiles>CN1C(=O)C2=C(NC1=O)N=CN2</smiles> is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-42426. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O</smiles> is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has the role of epitope. Its functional parent is pyridoxal. It is also related to or classified as L-lysine derivative, organic phosphate.
The molecule <smiles>CC/C=C\\C[C@@H](C(=O)/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2.
The molecule <smiles>COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage.
The molecule <smiles>[NH3+][C@@H](CS([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of 3-sulfinato-L-alaninate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42392. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C</smiles> is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as an antibacterial drug and an Escherichia coli metabolite. It is a member of tetracyclines, a tetracenomycin and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4</smiles> is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-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 <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])[O-]</smiles> is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.
The molecule <smiles>CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C</smiles> is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile.
The molecule <smiles>CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C</smiles> is a polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has a role as a metabolite, an antioxidant and an antimalarial. It is a polycyclic cage, a member of phenols, a cyclic ketone and a cyclic ether.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.
The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a human metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurochenodeoxycholic acid.
The molecule <smiles>C(C[NH2+]C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion .
The molecule <smiles>C(CCC(=O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N</smiles> is a molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a L-glutamic acid and a L-cysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinate(1-).
The molecule <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A tertiary carboxamide resulting from the formal condensation of the carboxy group of phenanthrene-2-carboxylic acid with the amino group of piperazine-2,3-dicarboxylic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as phenanthrenes, dicarboxylic acid, N-acylpiperazine.
The molecule <smiles>CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@@]5(CN6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C</smiles> is an indole alkaloid that has been isolated from Penicillium citrinum. It has a role as a Penicillium metabolite. It is an indole alkaloid, a C-nitro compound, a spiro compound, a gamma-lactam, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ketone and a cyclic ether.
The molecule <smiles>C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has the role of epitope. It has the role of antigen. Its functional parent is pyridoxal. It is a conjugate acid of N-(5'-phosphonatopyridoxyl)-L-alaninate(2-).  It is also related to or classified as phosphate monoester . It is also related to or classified as monohydroxypyridine, non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)CCC1=CC(=C2C(=C1O)C3=C(C2=O)C=CC(=C3O)OC)OC</smiles> is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid.
The molecule <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)C)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> is Pectenotoxin 2. It has the role of marine metabolite. It is also related to or classified as polycyclic ether, spiroketal.