mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@H]1[C@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid .
The molecule <smiles>NC(=O)N[C@@H](CS)C(O)=O</smiles> is A cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has the role of antifungal agent. It has the role of cosmetic. It is a conjugate acid of N-carbamoyl-L-cysteinate(1-). It is also related to or classified as L-cysteine derivative.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(O)C(C)=C)c1ccccc1</smiles> is Trigoxyphin D. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC</smiles> is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.
The molecule <smiles>Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1</smiles> is Essramycin. It has the role of metabolite. It is also related to or classified as triazolopyrimidines.
The molecule <smiles>N[C@@H]1[C@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid .
The molecule <smiles>COC(=O)[C@H](CCCC[NH3+])NC(C)=O</smiles> is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. Its functional parent is L-lysinium(1+). It is a conjugate acid of N(alpha)-acetyl-L-lysine methyl ester. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin I, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@]34[C@@H](CC5=CC6=CC(=CC(=C6C(=C5C3=O)O)O)O)[C@@H](C(=O)C(=C4O)C(=O)C)OC)O)O</smiles> is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is an aromatic ketone, a cyclic ketone, an enol, an enone, an ether, a polyphenol, a tetracenomycin and a disaccharide derivative.
The molecule <smiles>COc1ccc(cc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2cc(OC)c(OC)cc12</smiles> is (-)-8'-epi-aristoligone. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>NC1C(O)C=CC=C1C(O)=O</smiles> is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is also related to or classified as amino alcohol, amino acid.
The molecule <smiles>C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O</smiles> is A homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has the role of angiogenesis modulating agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, homoisoflavonoid.
The molecule <smiles>COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. Its functional parent is guanosine 5'-monophosphate. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>CCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(=O)c3ccccc3)[C@@](OC(C)=O)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin H, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC(=C(C=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O</smiles> is a chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, a polyphenol, a secondary allylic alcohol and an enol. It is a conjugate acid of a (4S)-2,3-dehydroleucocyanidin(1-).
The molecule <smiles>CCCCCC1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)O1</smiles> is Scytonemide B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>N[C@H]1[C@@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. It derives from an all-cis-icosa-11,14,17-trienoic acid.
The molecule <smiles>NC(=O)N[C@H](CC(O)=O)C(O)=O</smiles> is the D-enantiomer N-carbamoylaspartic acid. It is also related to or classified as N-carbamoylaspartic acid .
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin G, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCOC1=CC=C(C=C1)CC(=O)NO</smiles> is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC</smiles> is Scytonemide A. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a conjugate acid of streptothricin D acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as primary aliphatic ammonium ion . It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of L-threonyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, L-threonine derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a 3-oxo steroid, a steroid glucosiduronic acid, an enone and a beta-D-glucosiduronic acid. It derives from an epitestosterone. It is a conjugate acid of an epitestosterone 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)[O-])SC2=CC=CC=C2</smiles> is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin F, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene.
The molecule <smiles>Cc1sc(nc1C(N)=O)-c1ccccc1O</smiles> is Pulicatin E. It has the role of metabolite. It is also related to or classified as 1,3-thiazoles, aromatic amide.
The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a conjugate acid of streptothricin F acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as primary aliphatic ammonium ion . It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O</smiles> is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).
The molecule <smiles>CSCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a trihomomethionine zwitterion.
The molecule <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C</smiles> is Trigohownin E, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C(=O)(C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid. It derives from a malonic acid. It is a conjugate acid of an oxomalonate(1-).
The molecule <smiles>Cc1sc(nc1C=O)-c1ccccc1O</smiles> is Pulicatin D. It has the role of metabolite. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> is A dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has the role of herbicide. It is a conjugate acid of naptalamate. It is also related to or classified as carboxylic acid .  It is also related to or classified as N-(1-naphthyl)carboxamide . It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is also related to or classified as myo-inositol phosphate(2-), inositol phosphate oxoanion.
The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 3'-methyl ether 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigohownin D. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H](CCC/C=C/[C@@H]1C[C@@H](C[C@H]1[C@@H](/C=C/C(=O)O)O)O)O</smiles> is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A.
The molecule <smiles>Cc1sc(nc1CO)-c1ccccc1O</smiles> is Pulicatin C. It has the role of metabolite. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is also related to or classified as streptothricin acid.
The molecule <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action,  liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It is also related to or classified as organic sodium salt.
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\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It derives from a ditrans,polycis-dodecaprenyl phosphate(2-). It is a conjugate base of a ditrans,polycis-dodecaprenyl diphosphate.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(O)C(C)=C)c1ccccc1</smiles> is Trigohownin C, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O</smiles> is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist, a serotonin uptake inhibitor and a metabolite. It is a conjugate base of a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol.
The molecule <smiles>C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O</smiles> is Pulicatin B. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> is A streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has the role of antimicrobial agent. It is also related to or classified as streptothricin.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid.
The molecule <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> is Trigohownin B, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O.C(C(CO)(CO)[NH3+])O</smiles> is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It contains a carboprost(1-) and a member of Htris.
The molecule <smiles>C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O</smiles> is Pulicatin A. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is also related to or classified as N-substituted pyrraline . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12</smiles> is DRAQ5 dye. It has the role of fluorochrome. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate in which the phosphate group is located at position 6. It has the role of metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 6-phosphate(2-). It is also related to or classified as myo-inositol monophosphate.
The molecule <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> is Trigohownin A, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N</smiles> is a polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu. It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC). It has a role as a neurotransmitter.
The molecule <smiles>NC(=O)C1CSC(=N1)c1ccccc1O</smiles> is pulicatin G. It has the role of metabolite. It is also related to or classified as 1,3-thiazoles, aromatic amide.
The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin F. It is also related to or classified as streptothricin acid.
The molecule <smiles>[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as Cy3 dye . It is also related to or classified as 1,3-benzoxazoles, benzoxazolium ion.
The molecule <smiles>C(C(=O)CN)CC(=O)O.Cl</smiles> is A hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of dermatologic drug. It has the role of prodrug. It is also related to or classified as hydrochloride.
The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> is (6Z)-neomanoalide. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid.
The molecule <smiles>NC(=O)c1csc(n1)-c1ccccc1O</smiles> is pulicatin F. It has the role of metabolite. It is also related to or classified as 1,3-thiazoles, aromatic amide.
The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN</smiles> is A streptothricin in which the peptide side-chain consists of a single unit of beta-lysine. It has the role of antimicrobial agent. It is also related to or classified as streptothricin.
The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. Its functional parent is sucrose. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO</smiles> is (6E)-neomanoalide. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate.