anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. Its functional parent is iodtetracycline(1-) . It is also related to or classified as an 11a-hydroxytetracyline zwitterion  . It is also related to or classified as tetracyclines .
The molecule CC(=CCNC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate.
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O is A branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose. It is also related to or classified as amino trisaccharide .
The molecule CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C is a hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has a role as an anticonvulsant and a sodium channel blocker. It is a cyclic ketal, a sulfamate ester and a ketohexose derivative.
The molecule C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-] C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-] is A member of the class of tetracyclines; major species at pH 7.3. It is also related to or classified as tetracyclines .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)O is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoate.
The molecule O=C(NCCCC(=O)OC)/C=C(/CCOC(=O)C)\C O=C(NCCCC(=O)OC)/C=C(/CCOC(=O)C)\C is Pestalotiopamide C. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C[C@@H](O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C[C@@H](O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C is Arisugacin O. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is also related to or classified as an 11a-hydroxytetracyline zwitterion  .  It is also related to or classified as zwitterion  . It is also related to or classified as tetracyclines .
The molecule O1[As]2O[As]3O[As]1O[As](O2)O3 is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)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)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule CC(C)CCCCCCCCCC(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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).
The molecule [F-] [F-] is fluoride. It is also related to or classified as halide anion  . It is also related to or classified as monoatomic fluorine .
The molecule C[NH+]1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.
The molecule NC(=O)NC1=NC(=O)NC1(O)C(O)=O NC(=O)NC1=NC(=O)NC1(O)C(O)=O is 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid. It has the role of mouse metabolite . It is a conjugate acid of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate . It is also related to or classified as ureidocarboxylic acid .
The molecule O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)C(C)C)CC3C2)OC)=O)C O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)C(C)C)CC3C2)OC)=O)C is Hexaricin D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OCC(CO)OP([O-])([O-])=O OCC(CO)OP([O-])([O-])=O is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O is major species at pH 7.3. Its functional parent is tigecycline . It is also related to or classified as tetracyclines .
The molecule C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)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 C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)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 the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme alpha-F420-3(5-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .
The molecule C[C@H](CC(=O)O[C@H](C)CC(=O)O)O is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.
The molecule [H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C [H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has the role of antibacterial drug . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .
The molecule C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme F420-1(3-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .
The molecule CC(=CCCC(=CC(=O)[O-])C)C is major species at pH 7.3. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a monoterpenoid and a polyunsaturated fatty acid anion.
The molecule O=C1C=C[C@H](O)[C@@H](O)CCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C O=C1C=C[C@H](O)[C@@H](O)CCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C is Aspochalasin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as hydroperoxy(hydroxy)icosapentaenoate .
The molecule [C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO [C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO is A polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate . It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE  .
The molecule C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of tigecycline . It is also related to or classified as ammonium ion derivative .
The molecule C[C@@H](C(=O)[O-])[N+]1=C(C=CC(=C1)O)CO is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine.
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12 is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterohexacyclic compound , indolocarbazole .
The molecule C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)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 C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)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 the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has the role of coenzyme . It is a conjugate acid of coenzyme alpha-F420-3(6-) . It is also related to or classified as ribitol phosphate , tetracarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .
The molecule [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule C(Br)Br is a member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has a role as a marine metabolite and an algal metabolite. It is a member of bromomethanes and a bromohydrocarbon.
The molecule C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-] C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-] is o-(ADP-D-ribosyl) derivative of rifampicin; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is rifampicin zwitterion . It is also related to or classified as rifamycins .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O is a 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosamine 1-phosphate(2-).
The molecule C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme F420-1(4-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ribitol phosphate , dialkyl phosphate anion , pyrimidoquinolines .
The molecule C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid that has S configuration. It is a conjugate acid of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate . It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid  .
The molecule C1=CC=C(C=C1)CC2=NC(=C(O2)[O-])C=O is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is a conjugate base of a 2-benzyl-4-hydroxymethylene-5-oxazolone.
The molecule CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2 is a tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has a role as an antispasmodic drug. It is a conjugate base of an alverine(1+).
The molecule OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule C1=CC=C(C=C1)OS(=O)(=O)[O-] is a phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3 It is a conjugate base of a phenyl hydrogen sulfate.
The molecule CC(O)=O CC(O)=O is A simple monocarboxylic acid containing two carbons. It has the role of protic solvent . It has the role of food acidity regulator . It has the role of antimicrobial food preservative . It has the role of Daphnia magna metabolite . It is a conjugate acid of acetate . It is also related to or classified as monocarboxylic acid .
The molecule C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O is A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages. It is also related to or classified as amino trisaccharide .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
The molecule C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-] C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-] is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate  .
The molecule CC(C)C(C(C(=O)[O-])O)C(=O)[O-] is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid.
The molecule CC(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-])C(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)[O-])O is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA It is a conjugate base of a 4-carboxy-2-thioxobutanoyl-CoA. It is a tautomer of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-).
The molecule [Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O [Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has the role of protease inhibitor . It has the role of EC 3.4.13.19 (membrane dipeptidase) inhibitor . It is also related to or classified as organic sodium salt .
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 an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule CC(=O)C1=CCCCN1 CC(=O)C1=CCCCN1 is A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533. It is also related to or classified as tetrahydropyridine .
The molecule C(C[C@@H](C(=O)O)[NH3+])C[NH3+] is the L-enantiomer of ornithinium(2+). It has a role as a human metabolite. It is a conjugate acid of a L-ornithinium(1+).
The molecule O=C1C2=C(O)C(O)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C O=C1C2=C(O)C(O)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C is Paecilomycone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .
The molecule CC(=O)[C@H](COP(=O)([O-])[O-])O is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.
The molecule C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-] C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-] is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])O)O is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-alpha-D-glucosamine.
The molecule OCC([O-])=O OCC([O-])=O is A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).
The molecule C1(=CC(=CC=C1)C)CO C1(=CC(=CC=C1)C)CO is A methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as methylbenzyl alcohol , toluenes .
The molecule C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-] C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-] is A phosphatidylcholine 38:2 which carries an icosanoyl group at position 1 and a (6Z,9Z)-18-oxooctadeca-6,9-dien-18-yl group at position 2. It is also related to or classified as phosphatidylcholine 38:2  .
The molecule CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)O is a HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HETE(1-). It is an enantiomer of an 8(R)-HETE.