anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5 CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5 is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCN\\1C2=CC=CC=C2O/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC is the cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.
The molecule C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)O)COC(=O)C)OC(=O)C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule CC(C)CCCCCCCCCCCCCCCC(=O)[O-] is a branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 17-methyloctadecanoic acid.
The molecule CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC[C@@H](C(=O)OC)NC(=O)OC is a nucleoside analogue having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the modified nucleobase. It is a nucleoside analogue, a methyl ester and a carbamate ester. It derives from a guanosine.
The molecule C[C@@H](CO)O is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol.
The molecule CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
The molecule [B-]1(N2C(=CC=C2C3=CC=C(C=C3)OCC(=O)CCCCCCC(=O)NCCNC(=O)[C@@H]([C@@H]4C(=O)N[C@H]5CSC6=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C(C)C)C[C@](C)(CO)O)NC(=O)[C@@H](NC(=O)[C@@H]7C[C@@H](CN7C5=O)O)C)C8=CC=CC=C8N6)O)C=C9[N+]1=C(C=C9)C1=CC=CS1)(F)F is a BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and a phallacidin.
The molecule C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule C(C(=O)O)N(C=O)O is a monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has a role as a teratogenic agent, an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a monocarboxylic acid, a N-hydroxy-alpha-amino-acid and an aldehyde.
The molecule CCCCN(CCCC)[C-]([S])[S] is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is a conjugate base of a dibutyldithiocarbamic acid.
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C is N-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O [H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O is the D-enantiomer of idaric acid. It is a conjugate acid of D-idarate(1-) . It is also related to or classified as idaric acid .
The molecule [C@@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is a conjugate base of an allarate(1-).
The molecule C1=CC(=CC(=C1)O)C(=O)NCC(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a m-hydroxyhippuric acid.
The molecule CCCCC1CCC(=O)O1 is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound.
The molecule C/C/1=C\\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(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)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 is 3-cyclohexyl-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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 C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)[O-] is the L-enantiomer of tyrosinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosinate(2-).
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(O)C5OC(=O)C)C O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(O)C5OC(=O)C)C is Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
The molecule CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound.
The molecule CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=O)O is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, a member of pyrazoles and an organosulfonic acid.
The molecule C1=CC=C2C(=C1)N=NN2C(=O)C3=C(C=C(C=C3)Cl)Cl is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dichlorobenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a benzotriazole.
The molecule CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of dibenzofurans, a polyphenol and an aromatic ether.
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C is 3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]23C[C@@H]4[C@]2([C@@H]5O[C@]3(C[C@]4(O5)O)C)COC(=O)C6=CC=CC=C6)O)O)O is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It derives from a paeoniflorin.
The molecule C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13. It is a pentacyclic triterpenoid and a secondary alcohol.
The molecule CC1=C(C=CC(=C1)Cl)NC2=C(C=CC=N2)C(=O)N CC1=C(C=CC(=C1)Cl)NC2=C(C=CC=N2)C(=O)N is 2-(4-chloro-2-methylanilino)-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CN(C)CCCN1C2=C(C=CC3=C2C[C@@H](CO3)CN(C)C)N=C1N is an imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). It is a tertiary amino compound and an imidazochromene.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4 is N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O is a galacturonate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an aldehydo-D-galacturonic acid.
The molecule C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)[O-] is a quinolinemonocarboxylate that is the conjugate base of kynurenic acid It has a role as a human metabolite. It is a conjugate base of a kynurenic acid.
The molecule C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It derives from a gitoxigenin.
The molecule C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C is 1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CO[NH+]=C(N)N)[C@@H](C(=O)[O-])[NH3+] is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of a L-canavanine and a L-canavanine zwitterion.
The molecule CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C is an anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])[NH3+] is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a kanamycin C.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is an [8)-alpha-Neu5Ac-(2->]n and an amino octasaccharide.
The molecule CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C is (4S,7S,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1C=CC(C(C1=O)N)C(=O)O is a cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is a beta-amino acid and a cyclic ketone. It is a tautomer of a 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule C(C(=O)O)(C(=O)O)N is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-).
The molecule C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\C(C(CCCC(=O)O)O)O)O is a member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a lipoxin, a hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate.
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4 is 1-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C=C1)CCC#N is a nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
The molecule CC(=O)C1=C(C2(C(=O)C3=C(C4=C(C=C(C=C4C=C3CC2(CC1=O)O)OC)O)O)O)O is a member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has a role as a fungal metabolite, a neurokinin-1 receptor antagonist and a neuropeptide Y receptor antagonist. It is an aromatic ether, a cyclic ketone, an enol, an enone, a methyl ketone, a member of phenols, a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a TAN-1612(1-). It is a tautomer of a BMS-192548.
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid.
The molecule C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule C1CC(NCC1O)C(=O)O is a piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has a role as a metabolite. It derives from a pipecolic acid.
The molecule CC(C)CC(=O)NCC(=O)O is an N-acylglycine in which the acyl group is specified as isovaleryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isovalerylglycinate.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C is a member of cyclopropanes and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 is 1-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a validoxylamine A.
The molecule C1=CC=C(C=C1)O[P+](=O)OC2=CC=C(C=C2)[N+](=O)[O-] is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has a role as a chromogenic compound. It derives from a phenol and a 4-nitrophenol.
The molecule CCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO is LSM-14194. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=C(C(=C1)C=O)C(=O)[O-] is a benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of benzoates and an aldehydic acid anion. It is a conjugate base of a 2-formylbenzoic acid.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4 is N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@@]([C@]3(CCC(=O)[O-])O)(C)O)CCC(=O)[O-].[Fe] is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol. It is a conjugate base of a heme d trans-diol.