anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[N+](C)(C)CCOP(=O)(O)O.[Cl-] is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride.
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[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](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[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](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups, while the D-GlcNAc carries two L-Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)}-D-GlcpNAc  . It is also related to or classified as amino sugar .
The molecule C[C@H]1C[C@H]([C@@]23[C@@H]([C@@]1(C)CCC(=C)C=C)C[C@@H](C=C2[C@@H](O[C@@H]3OC(=O)C)OC(=O)C)OC(=O)CC(C)C)OC is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a diterpenoid and a cyclic ether.
The molecule C(CCCCCCC/C=C\C=C\C(CCCCC)OO)(=O)O C(CCCCCCC/C=C\C=C\C(CCCCC)OO)(=O)O is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z  geometry, respectively) and the hydroperoxy group is at position 13. It has the role of human xenobiotic metabolite . It is a conjugate acid of 13-HPODE(1-) . It is also related to or classified as HPODE .
The molecule COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has a role as a histological dye.
The molecule F[Be]F F[Be]F is the fluoride salt of beryllium (+2 oxidation state). In the solid state it exists as a glass, with four-coordinate Be(2+) tetrahedral centres and two-coordinate fluoride centres. As a gas it adopts a linear triatomic structure and in the liquid state a fluctuating tetrahedral structure. In protein crystallography it is used as a mimic of phosphate. It is also related to or classified as fluoride salt , beryllium molecular entity .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has a role as a human metabolite. It is a 3-oxo-fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a dotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C is 1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)[O-] is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil.
The molecule C(CCCCCCCCCCCCCCO)CCCCCCCCCCCCCC(=O)O is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C is 1-[(4R,7R,8S)-5-[cyclohexyl(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]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-] is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.
The molecule CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O)O is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.
The molecule CC1=C(C=CC(=C1)O)Cl is a hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist, an antimicrobial agent and a disinfectant. It is a hydroxytoluene and a member of monochlorobenzenes.
The molecule O=C(O)C(N)CC=1C=CC=C(C1)C(=O)C O=C(O)C(N)CC=1C=CC=C(C1)C(=O)C is A phenylalanine derivative that is phenylalanine substituted by an acetyl group at position 3 of the phenyl ring. It is also related to or classified as acetophenones , phenylalanine derivative .
The molecule C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O is a C-glycosyl compound that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is an amino trisaccharide comprised of alpha-neuraminic acid, beta-D-galactopyranose and D-glucopyranose residues linked sequentially (2->6) and (1->4). It has the role of human metabolite . It is also related to or classified as amino trisaccharide .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C is 4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@H](C(=O)O)N)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 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-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage.
The molecule C(CC=O)CNC(=O)CC[C@@H](C(=O)O)N is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has a role as an Escherichia coli metabolite. It is a L-glutamine derivative, an aldehyde and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde zwitterion.
The molecule OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O is A glucooctaose consisting of 8 beta-D-glucose residues joined in a linear sequence by (1->4) glycosidic bonds. It is also related to or classified as glucooctaose .
The molecule C1=C(NC(=O)NC1=O)C(=O)[O-] is a pyrimidinecarboxylate anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a uracil. It is a conjugate base of an orotic acid.
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)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O is a single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
The molecule CCCCCCCCCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O)O is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylhexadecanoyl-CoA.
The molecule [H]OP([O-])O[H] [H]OP([O-])O[H] is A monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a conjugate acid of hydrogenphosphite . It is also related to or classified as phosphite ion , monovalent inorganic anion .
The molecule OC(CCC(C(N)=O)N)=O OC(CCC(C(N)=O)N)=O is A amino acid amide that is glutamic acid in which the carboxy group is replaced by an aminocarbonyl group. It is also related to or classified as amino acid amide , glutamic acid derivative .
The molecule CCCCCCCCCCCC(=O)[C@H](CO)[NH3+] is a cationic sphingoid that is the conjugate acid of 3-dehydrotetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrotetradecasphinganine.
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O is a tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has a role as an epitope. It is a (1->2)-beta-D-mannooligosaccharide and a mannotetraose.
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O)N)N is a combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has a role as a chelator.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)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=C3OC)C(=O)N(C[C@H]1OC)C)C)C is 2-methoxy-N-[(4R,7S,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 C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is a conjugate base of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate.
The molecule CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)[O-])[NH2+]C)C is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine.
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)CC4=CC(=CC=C4)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(=O)CC4=CC(=CC=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is tetraanion of 3-hydroxyphenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is phenylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-)  .
The molecule C1(=O)NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3 C1(=O)NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3 is A deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has the role of Mycoplasma genitalium metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is IMP . It is a conjugate acid of 2'-deoxyinosine 5'-phosphate(2-) . It is also related to or classified as deoxyinosine phosphate , purine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,6R)-6-hydroxyhept-2-enoic acid. It is a conjugate acid of an ascr#7(1-).
The molecule C(=O)(O)C(C(C)O)(C)C C(=O)(O)C(C(C)O)(C)C is A 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has the role of drug metabolite . It has the role of rat metabolite . It is also related to or classified as 3-hydroxy monocarboxylic acid .
The molecule CC[C@H](C)[C@@H](C(=O)O)N is the L-enantiomer of isoleucine. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an isoleucine and a L-alpha-amino acid. It is a conjugate base of a L-isoleucinium. It is a conjugate acid of a L-isoleucinate. It is an enantiomer of a D-isoleucine. It is a tautomer of a L-isoleucine zwitterion.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4 is N-[(4S,7R,8S)-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]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C(=O)C)[NH2+]CCC1=CC=CC=C1 is major species at pH 7.3 It is a member of benzenes, a methyl ketone, a secondary amino compound and a volatile organic compound. It is a conjugate acid of a 3-(phenethylamino)-butan-2-one.
The molecule CC(CCCC(C)(C)O)C=C is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol.
The molecule CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O is A dipeptide formed from L-alanyl and L-valine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O2)C(C)(C)O is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a bridged compound, a diol, a disaccharide derivative, an oxacycle, a secondary alcohol, a tertiary alcohol and a triterpenoid saponin. It derives from a cimigenol. It derives from a hydride of a cycloartane.
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)C[C@H](CCCCC/C=C\CCCCCCCCCC)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(=O)C[C@H](CCCCC/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (3S,9Z)-hydroxyicos-9-enoyl-CoA(4-). Its functional parent is gadoleate . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule OC(=O)\C=C\c1cccc(O)c1 OC(=O)\C=C\c1cccc(O)c1 is A 3-coumaric acid that is phenol substituted with trans-2-propenoic acid at position C-3. It is a conjugate acid of trans-3-coumarate . It is also related to or classified as 3-coumaric acid  .
The molecule C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/[C@@]([C@@H](/C(=C/C4=NC(=C(C4CC(=O)[O-])CCC(=O)[O-])CC5=C(C(=C1[N-]5)CC(=O)[O-])CCC(=O)[O-])/[N-]3)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-].[Co] is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4 is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)/C=C/C(=O)OC is an enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis. It has a role as an immunomodulator and an antipsoriatic. It is an enoate ester, a methyl ester and a diester. It derives from a methanol and a fumaric acid.
The molecule C(CC(=O)N)[C@H](C(=O)[O-])[NH3+] is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-glutamine.
The molecule OC=1C=C(C=CC1)/C=C/C(OC)=O OC=1C=C(C=CC1)/C=C/C(OC)=O is A cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid. Its functional parent is trans-3-coumaric acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as cinnamate ester .
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule CC1CCN(CC1)CC[C@]2(CCCN2S(C3=CC=CC(=C3)O)(=O)=O)[H].Cl CC1CCN(CC1)CC[C@]2(CCCN2S(C3=CC=CC(=C3)O)(=O)=O)[H].Cl is SB-269970 hydrochloride. It has the role of serotonergic antagonist . It is also related to or classified as organic molecular entity .
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)C(=O)C4CCOCC4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4 is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-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@@H]1[C@@H](O)[C@@H](O[C@H]1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO O([C@@H]1[C@@H](O)[C@@H](O[C@H]1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO is A beta-D-Galf-(1->2)-D-Galf in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactofuranose . It is also related to or classified as beta-D-Galf-(1->2)-D-Galf  .
The molecule CCCCCC(=O)CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a 13,14-dihydro-15-oxolipoxin A4.
The molecule [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1 [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1 is strophanthidin. Its functional parent is 5beta-cardanolide .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 14beta-hydroxy steroid , 19-oxo steroid , 5beta-hydroxy steroid , cardenolides .
The molecule CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a member of adenosines and a monocarboxylic acid amide. It derives from an adenosine.
The molecule [3H] [3H] is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It is also related to or classified as hydrogen atom  .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .