mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 <smiles>C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>OC1=CC=CC(F)=C1C1=C(F)C2=NC=NC(N3CCN(CC3)C(=O)C=C)=C2C=C1Cl</smiles> is A qinazoline derivative carrying chloro and fluoro substituents at positions 6 and 8 respectively, a 2-fluoro-6-hydroxyphenyl group at position 7, and a 4-(prop-2-enoyl)piperazin-1-yl group at position 4. A potent, selective, and orally bioavailable covalent KRAS-G12C inhibitor, it inhibits the protein coding gene KRAS (Kirsten rat sarcoma virus) with high potency in cells and animals. It has the role of antiviral agent. It has the role of inhibitor. It has the role of antineoplastic agent. It is also related to or classified as quinazolines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([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)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(=O)C)OCCCCCN)CO)O)O)O</smiles> is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.
The molecule <smiles>CN1C(=CC(=O)N1C2=CC=CC=C2)CO</smiles> is a pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It derives from an antipyrine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is myo-inositol 1,3,4,5,6-pentakisphosphate. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is a conjugate acid of myo-inositol 1,3,4,5,6-pentakisphosphate(10-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O</smiles> is the 2-O-sinapoyl derivative of D-glucaric acid. It is a conjugate acid of 2-O-sinapoyl-D-glucarate(2-). It is also related to or classified as O-sinapoyl-D-glucaric acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-D-gluconate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(5R,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O</smiles> is a binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has a role as an Aspergillus metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a binaphthopyran. It is a conjugate acid of an ustilaginoidin A(2-).
The molecule <smiles>OC(=O)C(\O)=C/C=C\C(=O)c1ccc(Cl)cc1</smiles> is A 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. Its functional parent is sorbic acid. It is also related to or classified as 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 12-oxo-ETE.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CC[C@H](CCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-).
The molecule <smiles>CC(C)C(N)C([O-])=O</smiles> is valinate. It is also related to or classified as alpha-amino-acid anion, branched-chain amino-acid anion.
The molecule <smiles>C[C@H]1[C@H](O1)P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).
The molecule <smiles>O[Cr](=O)(=O)O</smiles> is a chromium oxoacid. It has a role as an oxidising agent. It is a conjugate acid of a hydrogenchromate.
The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4O[C@@H]5[C@H](O[C@@H]([C@H]5O)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O</smiles> is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. Its functional parent is beta-D-glucose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-).
The molecule <smiles>C=12N(C=NC1C(NC3CC3)=NC(=N2)N)[C@H]4C=C[C@H](C4)CO</smiles> is A 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of drug allergen. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F</smiles> is torcetrapib. It has the role of anticholesteremic drug. It has the role of CETP inhibitor. It is also related to or classified as carbamate ester, quinolines, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)O</smiles> is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-).
The molecule <smiles>C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an aromatic amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid.
The molecule <smiles>C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C</smiles> is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.
The molecule <smiles>[O-]C(=O)C1CCCC=N1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate.
The molecule <smiles>CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC</smiles> is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.
The molecule <smiles>OC(=O)C1CCCC(=N1)C(O)=O</smiles> is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has the role of Escherichia coli metabolite. Its functional parent is dipicolinic acid. It is a conjugate acid of 2,3,4,5-tetrahydrodipicolinate(2-). It is also related to or classified as tetrahydropyridine, amino dicarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8R)-5-acetyl-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-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).
The molecule <smiles>O=[N+]([O-])CCC(=O)OCCC1=CC=C(O)C=C1</smiles> is Phomonitroester. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1=CC(=CC(=C1)O)O</smiles> is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O</smiles> is A purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. Its functional parent is 5'-xanthylic acid. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>[O-]C(=O)c1ccccc1C([O-])=O</smiles> is A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has the role of human xenobiotic metabolite.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as phthalate.
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C=C(C4=C3C(=O)C(=O)C=C4O)O)O)O)O</smiles> is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate.
The molecule <smiles>CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C</smiles> is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-(methanesulfonamido)-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 <smiles>[C@@]1([C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H](CO)O)(O)CO</smiles> is A cyclopentyl ring attached to glycerol by an ether linkage. It is also related to or classified as nonitol.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide.
The molecule <smiles>CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](O)C)C</smiles> is Ascotrichester B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8S)-14-(methanesulfonamido)-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 <smiles>C1=CC(=CN=C1)C(=O)[O-]</smiles> is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O</smiles> is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.
The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO</smiles> is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\CO)\\C)/C</smiles> is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCC[C@H](CC)C</smiles> is Salaceyin B. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> is conjugate base of 4'''-demalonylsalvianin. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C(C=C1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Phomazine C.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.