anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3 CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3 is 5-[[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester. It is also related to or classified as furans , aromatic amide .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O is A carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has the role of metabolite . Its functional parent is heptanoic acid . It is also related to or classified as monocarboxylic acid , carbohydrate acid .
The molecule [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\C(=O)OC is Dihydrocorynantheine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CC(=O)S is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid.
The molecule O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(CC(=O)C)CC6C=C5C=C4OC)=C(OC)C=C3C2)CC(=O)C O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(CC(=O)C)CC6C=C5C=C4OC)=C(OC)C=C3C2)CC(=O)C is SC-30532. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines  .
The molecule [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\C(=O)OC is Corynantheidine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C[NH3+] is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine.
The molecule BrC1=C2NC=NC2=C(Br)C(Br)=C1Br BrC1=C2NC=NC2=C(Br)C(Br)=C1Br is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by bromo groups at positions 4, 5, 6, and 7. It is an ATP competitive casein kinase 2 inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as organobromine compound  . It is also related to or classified as benzimidazoles .
The molecule O1[C@]2(OC3C4[C@]5([C@@H]2OC4N=C(N5)N)[C@@H]([C@H]1[C@]3(O)CO)O)O O1[C@]2(OC3C4[C@]5([C@@H]2OC4N=C(N5)N)[C@@H]([C@H]1[C@]3(O)CO)O)O is Anhydrotetrodotoxin. Its functional parent is tetrodotoxin . It is also related to or classified as quinazoline alkaloid .
The molecule CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. Its functional parent is alpha-ionone . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as apo carotenoid monoterpenoid , methyl ketone .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC is Corynoxine. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule C/C/1=C\\C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
The molecule CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 is N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methyl-2-furanyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule CC(C)=CCC\C(C)=C\C(O)=O CC(C)=CCC\C(C)=C\C(O)=O is A polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has the role of pheromone . It has the role of antifungal agent . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is a conjugate acid of geranate . It is also related to or classified as monoterpenoid , polyunsaturated fatty acid , methyl-branched fatty acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC is Isorhynchophylline. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.
The molecule [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C is rhodamine 6G. It has the role of fluorochrome .  It is also related to or classified as rhodamine 6G(1+)  . It is also related to or classified as organic chloride salt , xanthene dye .
The molecule COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O is A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has the role of metabolite . Its functional parent is curcumin . It is also related to or classified as polyphenol , beta-diketone , diarylheptanoid .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC is Corynoxine B. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule CC(C)([C@@H]([C@H]([C@H](C=O)O)O)OC)O is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose.
The molecule C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2 C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2 is 2-(2-phenoxyethylsulfonyl)-1H-benzimidazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .
The molecule CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C is (2S)-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as phenylalanine derivative .
The molecule COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O is A beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. Its functional parent is curcumin . It is also related to or classified as 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione  .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC is Rhynchophylline. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule CC12C3=C(C(=C(C=C3C=O)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.
The molecule CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a (3-ethynylphenyl)methyl group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as oligopeptide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as sulfone  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as olefinic compound .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC([O-])=O CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC([O-])=O is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is also related to or classified as acyl-CoA oxoanion .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC is Macrophylline B. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-] is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.
The molecule CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C is 4-[[2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule CC(C)=CCC\C(C)=C\C([O-])=O CC(C)=CCC\C(C)=C\C([O-])=O is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acid anion .
The molecule [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC is Macrophylline A. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C is A 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as 6-deoxyaltrose .
The molecule COCC(=O)N1CC(O)CC1C(O)=O COCC(=O)N1CC(O)CC1C(O)=O is A 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has the role of metabolite . Its functional parent is 4-hydroxyproline . It is also related to or classified as hydroxyproline .
The molecule [H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\C(=O)OC [H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\C(=O)OC is Macrophyllionium. It has the role of metabolite . It is also related to or classified as indolizines .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.
The molecule CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C is thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester. It is also related to or classified as aromatic ether , substituted aniline .
The molecule CC(C)=CCCC1(C)OC1C=O CC(C)=CCCC1(C)OC1C=O is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. Its functional parent is geranial . It is also related to or classified as aldehyde  . It is also related to or classified as epoxide  .
The molecule [H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 [H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 is Landomycin S. It has the role of metabolite . It is also related to or classified as oligosaccharide  .
The molecule CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)OC(=O)C)OC is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.
The molecule O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4 O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4 is Hancockiamide B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule NC1=NC2=NC=C(N=C2C(=O)N1)[C@H](O)[C@@H](O)CO NC1=NC2=NC=C(N=C2C(=O)N1)[C@H](O)[C@@H](O)CO is A neopterin that has 1S,2S-configuration. It is also related to or classified as neopterin  .
The molecule CCOC(=O)N1CC(O)CC1C(O)=O CCOC(=O)N1CC(O)CC1C(O)=O is A 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has the role of metabolite . Its functional parent is 4-hydroxyproline . It is also related to or classified as hydroxyproline .
The molecule [H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 [H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 is Landomycin A. It has the role of metabolite . It is also related to or classified as oligosaccharide  .
The molecule C1=C(C2=C(N1)N=C(NC2=O)N)C(=[NH2+])N is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.
The molecule [Ir+3] [Ir+3] is iridium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as iridium molecular entity .
The molecule CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C is 4-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid butyl ester. It is also related to or classified as furans , aromatic amide .
The molecule [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO is A polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .
The molecule [H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 [H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 is Landomycin V. It has the role of metabolite . It is also related to or classified as oligosaccharide  .
The molecule C([C@@H](C(=O)O)N)OP(=O)(O)OCC(CO)O is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).
The molecule C(CC(=O)NO)[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.
The molecule COCCOC(C)C(O)=O COCCOC(C)C(O)=O is A monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has the role of metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid .
The molecule [H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 [H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 is Landomycin B. It has the role of metabolite . It is also related to or classified as oligosaccharide  .
The molecule CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.
The molecule O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)CO O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)CO is an L-xylofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-xylofuranose  .
The molecule CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C is 4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as aromatic amide .
The molecule COCCOCCC(O)=O COCCOCCC(O)=O is A monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has the role of metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid .
The molecule [H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 [H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 is Landomycin F. It has the role of metabolite . It is also related to or classified as anthraquinone .