anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
The molecule O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O is an inositol having myo- configuration. It has the role of compatible osmolytes . It has the role of nutrient . It has the role of EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as inositol  .
The molecule CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl It is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-).
The molecule OC[C@H](O)CC(=O)C(O)=O OC[C@H](O)CC(=O)C(O)=O is 2-dehydro-3-deoxy-L-arabinonic acid. Its functional parent is L-arabinonic acid . It is a conjugate acid of 2-dehydro-3-deoxy-L-arabinonate .   It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ketoaldonic acid , pentonic acid .
The molecule C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of erucic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an erucic acid. It is a conjugate acid of an erucoyl-CoA(4-).
The molecule S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)OC(=O)C)OC(=O)C)C2=O)=O)CO S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)OC(=O)C)OC(=O)C)C2=O)=O)CO is TAN-1496 C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O is A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has the role of cofactor . It has the role of antineoplastic agent . It has the role of iron chelator . It has the role of signalling molecule . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of myo-inositol hexakisphosphate(12-) . It is also related to or classified as myo-inositol hexakisphosphates .
The molecule COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O is a cinchona alkaloid. It derives from a quinine and a quinine(1+). It is a conjugate base of a 3-hydroxyquininium.
The molecule O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3 O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3 is 5,7,8-Trihydroxy-4'-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C is a steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a steroid sulfide. It derives from a progesterone.
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@H](C)C=4C=CC(=CC4)CC(C)C)=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@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-)  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 is N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCC(=O)CC(=O)CC(=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 an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a medium-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3,5,7-trioxododecanoyl-CoA(4-).
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=C3C=CC(=C4)O is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has a role as an estrogen and a human metabolite. It is a 3-hydroxy steroid and a 17-hydroxy steroid. It derives from a hydride of an estrane.
The molecule CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)O)O is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate.
The molecule C(CCCCCCC)CCO C(CCCCCCC)CCO is A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has the role of metabolite . It has the role of pheromone . It has the role of protic solvent . It is also related to or classified as primary alcohol  . It is also related to or classified as decanol .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 is 3-cyclohexyl-1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O is a naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a naphthalenesulfonic acid, a member of naphthols, a bis(azo) compound, a member of azobenzenes, a member of ureas and an aromatic ether. It is a conjugate acid of a benzo scarlet 4BNS(3-).
The molecule [H]C(=O)NC [H]C(=O)NC is A member of the class of formamides  having a N-methyl substituent. Its functional parent is formamide . It is also related to or classified as formamides .
The molecule O=C(NC(O)(C)C)C1C2(C(C3C(C4(C(N=C(O)C=C4)CC3)C)CC2)CC1)C O=C(NC(O)(C)C)C1C2(C(C3C(C4(C(N=C(O)C=C4)CC3)C)CC2)CC1)C is A metabolite of finasteride. It has the role of drug metabolite . It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule Cc1ccccc1O Cc1ccccc1O is A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has the role of human xenobiotic metabolite . It is also related to or classified as cresol  .
The molecule COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3r,4R,5S,6r-stereoisomer). It has a role as a plant metabolite.
The molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O is L-gamma-glutamyl-L-cysteinyl-beta-alanine. It is a conjugate acid of L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-) . It is also related to or classified as gamma-glutamylcysteine .
The molecule O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O is 6-phospho-2-dehydro-3-deoxy-D-galactonic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-galactonic acid . It is a conjugate acid of 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) . It is also related to or classified as ketoaldonic acid phosphate .
The molecule CC(C)CC(=O)N[C@H]1CCOC1=O is an N-acyl-L-homoserine lactone having isovaleryl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-alpha-D-fucofuranose; major species at pH 7.3. It is a conjugate base of a dTDP-alpha-D-fucofuranose.
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively.
The molecule CCCCCC CCCCCC is an unbranched alkane containing six carbon atoms. It has the role of non-polar solvent . It has the role of neurotoxin .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .
The molecule Cc1ccccc1C Cc1ccccc1C is A xylene substituted by methyl groups at positions 1 and 2. It is also related to or classified as xylene  .
The molecule C[C@]12CCC(=O)C(C1CC[C@@]3(C2C[C@]4(C(=C)[C@@]3(C(=O)[C@](C4=O)(C)O)C(=O)OC)C)C)(C)C is a meroterpenoid found in Penicillium rubrum. It has a role as a metabolite, an antibacterial agent and a Penicillium metabolite. It is a meroterpenoid, a carbopolycyclic compound, a cyclic terpene ketone, a carboxylic ester, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O is A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of gamma-linolenate . It is also related to or classified as linolenic acid , omega-6 fatty acid .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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 CC(C1=CC(=C(C=C1)O)OC)O is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively. It is a member of phenols, a member of methoxybenzenes and a member of benzyl alcohols.
The molecule C1=CC=C(C=C1)C(C(=O)O)N is an amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine. It has a role as a human metabolite.
The molecule CCCCCCCCC(O)=O CCCCCCCCC(O)=O is A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has the role of antifeedant . It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of nonanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .
The molecule CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.
The molecule C[C@]12CC[C@H]3[C@]([C@@H]1CC4=C(O2)C=CC(=C4)C(=O)OC)(C[C@H]([C@@H]5[C@@]3([C@@H](CCC5(C)C)O)C)O)C is a diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, a diol, a secondary alcohol, a polycyclic ether, an oxacycle, an organic heteropentacyclic compound and a methyl ester.
The molecule Cc1ccccc1C(O)=O Cc1ccccc1C(O)=O is A methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has the role of xenobiotic metabolite . It is a conjugate acid of o-toluate . It is also related to or classified as methylbenzoic acid .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)NC(=O)C)O)O)O)O is a linear amino pentasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, betaD-galactose and N-acetyl-beta-D-glucosamine units connected via sequential (1->3), (1->3), (1->4) and (1->4) linkages. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has the role of mouse metabolite . Its functional parent is gamma-linolenic acid . It is a conjugate acid of gamma-linolenoyl-CoA(4-) . It is also related to or classified as octadecatrienoyl-CoA  .
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@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[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)[C@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-)  .
The molecule C1=CC(=C(C=C1CCN)O)O is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO is an amino trisaccharide consisting of 2-acetamino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->4)-beta-D-Galp . Its functional parent is lactose . It is also related to or classified as acetamides , amino trisaccharide .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 is 3-cyclohexyl-1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.
The molecule O=C/1N2C(O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C(O)CC2 O=C/1N2C(O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C(O)CC2 is Brevianamide U. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@@]12CC[C@](CC3=C[C@@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C=C3)([C@H](C)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)=O [H][C@@]12CC[C@](CC3=C[C@@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C=C3)([C@H](C)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)=O is A triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has the role of metabolite . It has the role of HIV protease inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as monocarboxylic acid , methyl ketone .
The molecule C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-] is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac.
The molecule CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O is A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite . It is also related to or classified as diol  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .
The molecule O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O is 12-HETE-GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .