anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)O is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)CO O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)CO is A glycosylalditol consisting of a beta-D-galactofuranosyl residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-mannitol . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosyl alditol .
The molecule COC1=C(C=CC(=C1)SC)C(=O)NC2=CC=NC=C2 COC1=C(C=CC(=C1)SC)C(=O)NC2=CC=NC=C2 is 2-methoxy-4-(methylthio)-N-pyridin-4-ylbenzamide. It is also related to or classified as thiol  . It is also related to or classified as carbonyl compound .
The molecule C/C=C/1\\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3 is a sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent and a plant metabolite. It is a sesquiterpene alkaloid, a pyridone, a primary amino compound and an organic heterotricyclic compound.
The molecule CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug.
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)O)O)O)O is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide.
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3 is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is an aminopyrimidine, a member of chromenes and a member of cyclopropanes.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3 is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-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 CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O)O is a tetrasaccharide derivative that consists of an 4-O-methyl-alpha-D-glucuronosyl residue attached at the 2-position of the non-reducing end of xylotriose. It is a tetrasaccharide derivative and a carbohydrate acid derivative.
The molecule CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC is a triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is a diacyl lipopeptide and an organic sulfide.
The molecule C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).
The molecule [H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1 [H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1 is an isochromane that is mellein bearing an additional hydroxy substituent at the 6-position. Its functional parent is mellein . It is also related to or classified as isochromanes .
The molecule OC(=O)C1=CC=CC(=O)C1=N OC(=O)C1=CC=CC(=O)C1=N is A cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a conjugate acid of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)C)OC)OC)O)O)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
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)C3CCCC3 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)C3CCCC3 is N-[(5S,6R,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC2=C(C=C1)N=CC=C2 is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether.
The molecule CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite.
The molecule C/C=C(\\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.
The molecule O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H] O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H] is Isovitexin 4'-O-glucoside 2''-O-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COC1=CC=C(C=C1)CCN2N=NC=3CN(CCC32)C4=CC=C(C=C4)C(F)(F)F COC1=CC=C(C=C1)CCN2N=NC=3CN(CCC32)C4=CC=C(C=C4)C(F)(F)F is 1-[2-(4-Methoxyphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine. It has the role of anticoronaviral agent . It is also related to or classified as (trifluoromethyl)benzenes .
The molecule C[C@H]1C=C[C@]2(CCCC[C@@]2([C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O)C)C is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.
The molecule CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C(=O)O)OC(=O)C is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.
The molecule CC(C)CCCCCCCCCC(=O)O is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.
The molecule C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate.
The molecule C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-).
The molecule [H]C1(N(C(=O)C(F)=C)CCN(C2=NC(=NC3=C2CCN(C4=CC=CC=5C=CC=C(Cl)C54)C3)OCC6([H])N(C)CCC6)C1)CC#N [H]C1(N(C(=O)C(F)=C)CCN(C2=NC(=NC3=C2CCN(C4=CC=CC=5C=CC=C(Cl)C54)C3)OCC6([H])N(C)CCC6)C1)CC#N is adagrasib (MRTX849) is an oral, small-molecule KRAS inhibitor developed by Mirati Therapeutics. KRAS mutations are highly common in cancer and account for approximately 85% of all RAS family mutations. It is also related to or classified as organic molecular entity .
The molecule C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F is A 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has the role of fungicide . It is also related to or classified as 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide  .
The molecule C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. Its functional parent is 17-(4-hydroxyphenyl)heptadecanoic acid . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , acyclic mixed acid anhydride .
The molecule C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO is 11S-hydroperoxy-(4Z,7Z,9E,13Z,16Z,19Z)-docosahexaenoate(1-). Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as docosanoid anion .
The molecule C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3 It derives from a uridine 5'-monophosphate(2-).
The molecule CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-).
The molecule CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester.
The molecule Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1 is 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid . It is also related to or classified as pterins .
The molecule COc1cc(O)c2C(=O)OC(C)Cc2c1 COc1cc(O)c2C(=O)OC(C)Cc2c1 is an isochromane that is mellein bearing a methoxy substituent at position 6. Its functional parent is mellein . It is also related to or classified as isochromanes .
The molecule C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C is 1-(4-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).
The molecule 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)O)O)N)O is a sulfoglycosphingolipid. It has a role as a human metabolite. It derives from a psychosine. It is a tautomer of a psychosine sulfate zwitterion.
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O)OO is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.
The molecule C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl is 1-[(3R,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3 C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3 is A secondary carboxamide resulting from the formal condensation of the carboxy group of  3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. Its functional parent is 3-cyclopentylpropionic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as biphenyls , cyclopentanes .
The molecule CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=C(C=C6)O)O)CO)C)O)NCCN is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.
The molecule C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.
The molecule CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4 is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).
The molecule CCC(C)CCCCCCCCCCCCCCCCCCCO is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol.
The molecule CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)C3CCC(C3)C2=O)O)Cl is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.
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-[(4R,7S,8R)-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 [O-]C([C@H](CSCC[NH3+])[NH3+])=O [O-]C([C@H](CSCC[NH3+])[NH3+])=O is major microspecies at pH 7.3. It is a conjugate acid of L-thialysine . It is also related to or classified as S-substituted L-cysteine  .
The molecule C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite and a phytogenic insecticide. It is an organic heteropentacyclic compound, an acetate ester, a benzoate ester, a macrocyclic lactone, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid.
The molecule CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)C is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
The molecule [C@@H]1([C@@H](O1)C(=O)[O-])C(=O)[O-] is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid.
The molecule C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O is A dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .
The molecule 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 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 is N-[(3S,9R,10S)-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 C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC is a fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. It derives from a palmitoleic acid.
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin.
The molecule [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid.
The molecule Cc1cccc(O)c1C([O-])=O Cc1cccc(O)c1C([O-])=O is A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. Its functional parent is salicylate . It is also related to or classified as hydroxybenzoate .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 is N-[(4S,7R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3 is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.