anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O is A nucleotide residue derived from 2'-O-methyluridine 5'-monophosphate. It is a conjugate acid of 2'-O-methyluridine 5'-monophosphate(1-) residue . It is also related to or classified as nucleotide residue .
The molecule CC(=O)NCCO CC(=O)NCCO is A member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has the role of metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acetamides , ethanolamines .
The molecule CC(O)C(O)c1cnc2c(n1)[nH]c(N)nc2=O CC(O)C(O)c1cnc2c(n1)[nH]c(N)nc2=O is A member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has the role of metabolite . It is also related to or classified as biopterins .
The molecule C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1 C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1 is A biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has the role of metabolite . It is also related to or classified as biopterins .
The molecule CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It has the role of prodrug . It has the role of prostaglandin receptor agonist . It has the role of ophthalmology drug . Its functional parent is fluprostenol . It is also related to or classified as isopropyl ester  . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as (trifluoromethyl)benzenes .
The molecule CCCCCCCCCCCCCCCCCCCCC\C=C\C(=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 CCCCCCCCCCCCCCCCCCCCC\C=C\C(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .
The molecule CCCCCCCCCCCCCCCCC\C=C\C(=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 CCCCCCCCCCCCCCCCC\C=C\C(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-icosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .
The molecule [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])([O-])=O [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])([O-])=O is A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoleoyl-sn-glycerol 3-phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  .
The molecule [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O is A dipeptide formed from L-methionine and L-arginine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CCCCCCCCCCCCCCCCCCC\C=C\C(=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 CCCCCCCCCCCCCCCCCCC\C=C\C(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O is A dipeptide formed from L-methionine and L-aspartic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O is A dipeptide formed from L-methionine and L-glutamic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O is an optically active form of 2-hydroxytryptophan having L-configuration.  It is also related to or classified as 2-hydroxytryptophan  . It is also related to or classified as L-tryptophan derivative , non-proteinogenic L-alpha-amino acid .
The molecule [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O is A dipeptide formed from L-methionine and L-lysine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O is A dipeptide formed from L-methionine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O is A dipeptide formed from L-methionine and L-phenylalanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate acid of 3,6-diaminoacridine . It is also related to or classified as acridinium ion .
The molecule CSCC[C@H](N)C(=O)NCCC(O)=O CSCC[C@H](N)C(=O)NCCC(O)=O is A dipeptide formed from L-methionine and beta-alanine residues. It is also related to or classified as dipeptide  .
The molecule CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O is A dipeptide formed from L-methionine and L-isoleucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule N[C@@H](Cc1ccccc1)C(=O)NCCC(O)=O N[C@@H](Cc1ccccc1)C(=O)NCCC(O)=O is A dipeptide formed from L-phenylalanine and beta-alanine residues. It is also related to or classified as dipeptide  .
The molecule CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O is A dipeptide formed from L-phenylalanine and L-isoleucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O is A dipeptide formed from L-methionine and L-histidine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1 Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1 is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of 3,6-diaminoacridine(1+) . It is also related to or classified as acridinium ion .
The molecule CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O is A dipeptide formed from L-methionine and L-glutamine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O is A dipeptide formed from L-methionine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O is A dipeptide formed from L-phenylalanine and L-glutamic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O is A tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .
The molecule Cn1c(=O)cc[nH]c1=O Cn1c(=O)cc[nH]c1=O is A pyrimidone that is uracil with a methyl group at position 3. It has the role of metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .
The molecule Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 is A hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has the role of intercalator . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of carcinogenic agent . It is also related to or classified as hydrochloride .
The molecule Cl.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 Cl.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 is A hydrochloride resulting from the reaction of 3,6-diaminoacridine with 2 mol eq. of hydrogen chloride. It has the role of intercalator . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of carcinogenic agent . It is also related to or classified as hydrochloride .
The molecule Cn1ccc(n1)C(O)=O Cn1ccc(n1)C(O)=O is A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3. It has the role of metabolite . Its functional parent is N-methylpyrazole . It is also related to or classified as monocarboxylic acid , pyrazoles .
The molecule Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)nc1N Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)nc1N is A pyrimidine ribonucleoside 5'-monophosphate having 5-methylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .
The molecule Cc1c[nH]nc1C(O)=O Cc1c[nH]nc1C(O)=O is A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , pyrazoles .
The molecule Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(1). Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .
The molecule Cl.[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 Cl.[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 is A hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has the role of intercalator . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of carcinogenic agent . It is also related to or classified as hydrochloride .
The molecule CN1C(=NC=C1)C(O)=O CN1C(=NC=C1)C(O)=O is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively. It has the role of metabolite . It is also related to or classified as imidazolyl carboxylic acid .
The molecule Cc1n[nH]cc1C(O)=O Cc1n[nH]cc1C(O)=O is A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , pyrazoles .
The molecule Cc1cc(=O)[nH]c(=O)[nH]1 Cc1cc(=O)[nH]c(=O)[nH]1 is A pyrimidone that is uracil with a methyl group at position 6. It has the role of metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone .
The molecule Cc1cc(n[nH]1)C(O)=O Cc1cc(n[nH]1)C(O)=O is A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , pyrazoles .
The molecule Cn1cnc(c1)C(O)=O Cn1cnc(c1)C(O)=O is 1-methyl-imidazole-4-carboxylic acid. It has the role of metabolite . It is also related to or classified as imidazolyl carboxylic acid .
The molecule CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(N)nc1=O CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(N)nc1=O is A nucleotide residue derived from 2'-O-methylcytidine 5'-monophosphate. It is a conjugate acid of 2'-O-methylcytidine 5'-monophosphate(1-) residue . It is also related to or classified as nucleotide residue .
The molecule Cn1cc(cn1)C(O)=O Cn1cc(cn1)C(O)=O is A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has the role of metabolite . Its functional parent is N-methylpyrazole . It is also related to or classified as monocarboxylic acid , pyrazoles .
The molecule N=1C(=C(NC1)C)C(=O)O N=1C(=C(NC1)C)C(=O)O is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has the role of metabolite . It is also related to or classified as imidazolyl carboxylic acid .
The molecule NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O is A dipeptide formed from L-proline and L-asparagine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule [H][C@]12N([C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c1nc4=O)[C@@H](COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C)c(=O)[nH]c1=O)O3)C(=O)NC(=O)[C@]2(C)O [H][C@]12N([C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c1nc4=O)[C@@H](COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C)c(=O)[nH]c1=O)O3)C(=O)NC(=O)[C@]2(C)O is A single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has the role of epitope . It is also related to or classified as single-stranded DNA oligonucleotide .
The molecule N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O is A dipeptide formed from L-phenylalanine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O is A dipeptide formed from L-phenylalanine and L-proline residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CC(N)Cc1cnc[nH]1 CC(N)Cc1cnc[nH]1 is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has the role of H3-receptor agonist . It has the role of animal metabolite . Its functional parent is histamine . It is also related to or classified as imidazoles , aralkylamino compound .
The molecule OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O is A dipeptide formed from L-proline and L-aspartic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(ncnc12)N(C)C CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(ncnc12)N(C)C is A nucleotide residue derived from N,N-dimethyladenosine 5'-monophosphate. It is a conjugate acid of N(6),N(6)-dimethyladenosine 5'-monophosphate(1-) residue . It is also related to or classified as nucleotide residue .
The molecule CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC is A quaternary ammonium ion resulting from the protonation of the amino group of aclacinomycin T. The major species at pH 7.3. It is a conjugate acid of aclacinomycin T . It is a conjugate acid of aclacinomycin T zwitterion . It is also related to or classified as anthracycline cation .
The molecule NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O is A dipeptide formed from L-proline and L-glutamine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC is A hydrochloride resulting from the reaction of aclacinomycin T with an equimolar amount of hydrogen chloride. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as hydrochloride .
The molecule N=1C=C(NC1C(O)=O)C N=1C=C(NC1C(O)=O)C is an  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has the role of metabolite . It is also related to or classified as imidazolyl carboxylic acid .
The molecule O=C1NC(=O)C(=CN1C)C O=C1NC(=O)C(=CN1C)C is A pyrimidone that is uracil with methyl group substituents at positions 1 and 5. It has the role of metabolite . Its functional parent is uracil . It is also related to or classified as methylthymine .
The molecule Cn1ccc(=O)n(C)c1=O Cn1ccc(=O)n(C)c1=O is A pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has the role of metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone .
The molecule Cc1ncc(CCN)[nH]1 Cc1ncc(CCN)[nH]1 is an aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring. It has the role of metabolite . It has the role of histamine agonist . Its functional parent is histamine . It is also related to or classified as imidazoles , aralkylamino compound .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl. It has the role of human metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol  .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O is A very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is a conjugate acid of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate . It is also related to or classified as omega-3 fatty acid , hexacosapentaenoic acid .
The molecule CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 is an organic cation obtained by protonation of the amino group of 3'-N-debenzoyl-2'-deoxytaxol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3'-N-debenzoyl-2'-deoxytaxol . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O is A very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is a conjugate acid of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate . It is also related to or classified as omega-3 fatty acid , dotriacontapentaenoic acid .
The molecule OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O is A dipeptide formed from L-proline and L-glutamic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of apoptosis inducer . It is also related to or classified as zwitterion  .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O is A very long-chain omega-3 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 21, 24, 27, 30 and 33 (the 21Z,24Z,27Z,30Z,33Z-isomer). It is a conjugate acid of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate . It is also related to or classified as omega-3 fatty acid , hexatriacontapentaenoic acid .
The molecule CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as zwitterion  .