anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O is Blumeaene E2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a member of naphthalenes and a N-acetyl-beta-D-glucosaminide. It derives from a 1-naphthol.
The molecule CCC(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate acid of a propionyl-CoA(4-).
The molecule CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O is a disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is a glycoside and a disaccharide derivative.
The molecule CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O is Blumeaene E1. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.
The molecule CN1C=NC=C1C[C@@H](C(=O)[O-])NC(=O)CC[NH3+] is zwitterionic form of anserine. It has a role as an animal metabolite. It is a tautomer of an anserine.
The molecule [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4 is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C[C@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr [H][C@@]12C[C@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr is Obtusallene X, (rel)-. It has the role of metabolite .  It is also related to or classified as allenes  . It is also related to or classified as oxolanes .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-).
The molecule C(=C/C(=O)O)\\C(=C/C(=O)C(=O)O)\\[N+](=O)[O-] is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a C-nitro compound, an oxo dicarboxylic acid and a ketone. It is a conjugate acid of a 4-nitro-6-oxohepta-2,4-dienedioate.
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(=O)NC(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)C(=O)NC(C)C is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-] is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17alpha-diol disulfate.
The molecule O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C is an amino oligosaccharide in which two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units are linked alpha(1->3) and alpha(1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-D-glucose trisaccharide. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .
The molecule COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 is trigoxyphin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone.
The molecule CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)[NH3+] is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.
The molecule [H+].C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+] is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).
The molecule [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 is trigoxyphin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin.
The molecule C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=CNC5=CC=CC=C54 is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid.
The molecule CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4 is 3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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 [H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1 [H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1 is Trigonosin F, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule C(C[C@@H](C(=O)[O-])N)CN is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has a role as a human metabolite. It is an ornithinate and a L-alpha-amino acid anion. It is a conjugate base of a L-ornithine.
The molecule S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H]1[C@@H](O1)C(=O)N is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion.
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)C(=O)CN(C)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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 [H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1 [H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1 is Trigonosin E, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule C1=CC2=C(C(=C1)Cl)NC=C2C[C@H](C(=O)O)N is a 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a 7-chlorotryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 7-chloro-L-tryptophan.
The molecule C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin.
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=CC=C3F 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=CC=C3F is N-[(5R,6R,9R)-8-[(2-fluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C [H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C is Trigonosin D. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C is 1-(3-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Oc1ccc2ccc3ccccc3c2c1O Oc1ccc2ccc3ccccc3c2c1O is phenanthrene-3,4-diol. It has the role of mouse metabolite . It is also related to or classified as phenanthrenediol  .
The molecule [H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1 [H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1 is Trigonosin C. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-serine derivative.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
The molecule S([C@]1(NC(=O)[C@H](CO)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C S([C@]1(NC(=O)[C@H](CO)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C is 3-(methylthio)phomamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(CC)(O)(C)C C(CC)(O)(C)C is A tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has the role of protic solvent . It is also related to or classified as aliphatic alcohol  . It is also related to or classified as tertiary alcohol  .
The molecule CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F is Alexa Fluor 430. It has the role of fluorochrome . It is also related to or classified as organic heterotricyclic compound , methanesulfonate salt , pyrrolidinone .
The molecule C(=C\\C(=O)O)\\C(=O)/C=C/O is a muconic semialdehyde, an alpha,beta-unsaturated monocarboxylic acid and a 3-oxo aldehyde. It is a conjugate acid of a (2Z,4E)-4-hydroxymuconic semialdehyde(1-).
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C is N-[(5S,6S,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]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 is Trigonosin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C(=[NH2+])(N)N.[Cl-] is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium.
The molecule CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4 is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan.
The molecule CC1=CC=CS1 is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.
The molecule [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 is Trigonosin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate.
The molecule C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O is A hydrate that is the dihydrate form of thiamine hydrochloride. It is also related to or classified as vitamin B1 , hydrate .
The molecule COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a columbamine.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F is 1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2,2,2-trifluoroethylsulfonyl)-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 CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C\C#C CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C\C#C is (E)-Adrienyne, [rel(threo)]-. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-] is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid.
The molecule COc1cccc(O)c1 COc1cccc(O)c1 is A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. Its functional parent is resorcinol .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .
The molecule C/C=C\\C=C\\C(=O)O is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)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=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C is 4-fluoro-N-[(4S,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 C[Mg]Cl C[Mg]Cl is methylmagnesium chloride. It is also related to or classified as alkylmagnesium halide , one-carbon compound .
The molecule CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C/C#C CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C/C#C is Z-Adrienyne, (rel)-. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .
The molecule CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-capryl-sn-glycero-3-phosphate. It is a conjugate base of a 1-decanoyl-sn-glycero-3-phosphate.