anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O is an amino hexasaccharide consisting of six N-formyl-alpha-D-perosamine residues linked (1->2) throughout. It is also related to or classified as amino hexasaccharide .
The molecule C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H] C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H] is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (S)-glaucine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .
The molecule O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO is Apigenin 7-(2''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COC1=CC=CC(=C1)C=O is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.
The molecule CC(=O)CN CC(=O)CN is A propanone consisting of acetone having an amino group at the 1-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is acetone . It is also related to or classified as propanones , methyl ketone .
The molecule [O-]F [O-]F is A monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is also related to or classified as fluorine oxide , fluorine oxoanion , monovalent inorganic anion .
The molecule [NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC [NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of (R)-tetrahydropapaverine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc, a N-acetyl-D-glucosamine and a 3-O-sulfo-beta-D-galactose.
The molecule O1C(COC1C2=CC(OC)=C(O)C=C2)C O1C(COC1C2=CC(OC)=C(O)C=C2)C is 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C(C(=O)O)N(CC(=O)O)CC(=O)[O-] is a NTA and a tricarboxylic acid monoanion. It is a conjugate base of a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(2-).
The molecule OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule N[C@@H](CS)C(=O)NCC(O)=O N[C@@H](CS)C(=O)NCC(O)=O is A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as dipeptide  .
The molecule COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C is pimobendan. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as benzimidazoles , pyridazinone .
The molecule [NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C [NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-laudanosine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC is a sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an antineoplastic agent and a mTOR inhibitor. It is a sulfonamide, a quinoxaline derivative, an aromatic amine, a member of benzamides and an aromatic ether.
The molecule P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O is Cytidine 2',3'-cyclic monophosphoric acid. It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide .
The molecule O(C(CO)C)CC(O)C O(C(CO)C)CC(O)C is Polypropylene glycol (m w 1,200-3,000). It is also related to or classified as secondary alcohol  .
The molecule O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO is Acinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.
The molecule C1C=NN=C1 C1C=NN=C1 is 4H-pyrazole. It is a conjugate acid of 4H-pyrazol-4-ide . It is also related to or classified as pyrazole  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. Its functional parent is beta-muricholic acid . It is a conjugate acid of beta-muricholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12 CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12 is DAF-FM dye. It has the role of fluorochrome . It is also related to or classified as xanthene dye .
The molecule [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of kanamycin A 3'-phosphate . It is also related to or classified as ammonium ion derivative .
The molecule C1=CC(=C(C=C1[N+](=O)[O-])O)[O-] is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.
The molecule C[C@@H](CO)C(O)=O C[C@@H](CO)C(O)=O is (S)-3-hydroxyisobutyric acid. It is a conjugate acid of (S)-3-hydroxyisobutyrate . It is also related to or classified as 3-hydroxyisobutyric acid  .
The molecule [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O is organic potassium salt of benzylpenicillin. It is also related to or classified as organic potassium salt .
The molecule CCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative, an organic cation and a sphingoid base(1+). It is a conjugate acid of a tetradecaphytosphingosine.
The molecule C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. Its functional parent is allodeoxycholic acid . It is a conjugate acid of allodeoxycholoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .
The molecule C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O is major microspecies at pH 7.3. It is also related to or classified as benzoate ester .
The molecule C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)C(C)(C)OC)\\C)\\C)/C=C/CC(C)(C)OC is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
The molecule C(C(N)(C)CO)(O)=O C(C(N)(C)CO)(O)=O is A hydroxy-amino acid that is serine which is substituted by a methyl group at position 2. It is also related to or classified as hydroxy-amino acid .
The molecule FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has the role of blood substitute .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as haloalkane .
The molecule OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4 OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4 is 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC is Luteolin 7,3'-dimethyl ether 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C is 5-Hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. Its functional parent is allocholic acid . It is a conjugate acid of allocholoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .
The molecule OC(CCCC(O)=O)CC OC(CCCC(O)=O)CC is delta-hydroxy enanthoic acid. It is also related to or classified as medium-chain fatty acid  .
The molecule P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is also related to or classified as organophosphate oxoanion .
The molecule C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C is restricticin. Its functional parent is restrictinol . It is also related to or classified as oxanes .
The molecule CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br.[K+] is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains an ethyl eosin anion.
The molecule [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O is conjugate base of (S)-2-amino-6-oxopimelic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as amino-acid zwitterion .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has the role of xenobiotic metabolite . It has the role of marine metabolite . It has the role of rat metabolite . It is a conjugate acid of allodeoxycholate .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , allo-bile acid , 12alpha-hydroxy steroid .
The molecule C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O is major microspecies at pH 7.3. It is also related to or classified as benzoate ester , monosaccharide derivative .
The molecule O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2 O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2 is Ethyl 2-phenyl-3-furancarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .
The molecule CN(C)C1CSSC1 is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has a role as a toxin and an insecticide.
The molecule OC(=O)CN1CCN=C1N OC(=O)CN1CCN=C1N is Cyclocreatine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Oc1cccc(c1O)S(O)(=O)=O Oc1cccc(c1O)S(O)(=O)=O is A dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of 2,3-dihydroxybenzenesulfonate . It is also related to or classified as dihydroxybenzenesulfonic acid .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has the role of marine metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of allocholate .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , allo-bile acid , 12alpha-hydroxy steroid .
The molecule Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It is also related to or classified as hydrobromide  .
The molecule [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C is A tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. Its functional parent is D-glyceric acid . It is also related to or classified as carbohydrate phosphate , tetrasaccharide derivative .
The molecule C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3 is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.
The molecule FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F is perfluorodecane. It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .
The molecule C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-] is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.
The molecule O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H] O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H] is Cyclo(Pro-Glu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO is [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(C(=O)[H])N C(C(=O)[H])N is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has the role of Escherichia coli metabolite . It is also related to or classified as omega-aminoaldehyde  . It is also related to or classified as amino aldehyde .
The molecule C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C is A member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a conjugate acid of (E,E)-bilirubin anion . It is also related to or classified as dicarboxylic acid , biladienes .
The molecule [H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2 [H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2 is deoxylimonoic acid. It has the role of metabolite . Its functional parent is limonin . It is a conjugate acid of deoxylimonoate .  It is also related to or classified as lactone  . It is also related to or classified as furans , monocarboxylic acid , organic heterobicyclic compound , limonoid .