mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
The molecule <smiles>[H][C@@]12COC(=N1)[C@@H](NC(=O)[C@@]1([H])N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>[51V]</smiles> is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2.
The molecule <smiles>COCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1</smiles> is 3-(4-(2-(4-(2-hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol. It has the role of metabolite. It is also related to or classified as diarylmethane.
The molecule <smiles>CCCCC/C=C/C(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid.
The molecule <smiles>C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])O</smiles> is MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0). It is also related to or classified as 1-acylglycerol 22:4 . It is also related to or classified as monoacylglycerol 22:4 .
The molecule <smiles>[H][C@]12N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from  Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O</smiles> is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).
The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)OC)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is 12-hydroxyplatencinic acid methyl ester. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4R,7S,8R)-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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CC(=O)C2=C(C([C@H]3CC[C@@]12C3)(C)C)C</smiles> is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene.
The molecule <smiles>Oc1ccc(cc1)\C=C\C=C\C=C\C(=O)c1ccc(O)cc1</smiles> is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has the role of antioxidant. It has the role of metabolite.  It is also related to or classified as enone . It is also related to or classified as polyphenol, aromatic ketone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,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]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of an ascr#22(1-).
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>[H][C@@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OCC(O)CO)[C@]3([H])C2</smiles> is Platencinic acid glycerol ester. It has the role of metabolite. It is also related to or classified as 1-monoglyceride .
The molecule <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(O)=O</smiles> is ATTO 425-2. It has the role of fluorochrome. It is also related to or classified as ethyl ester . It is also related to or classified as organic heterotricyclic compound, dicarboxylic acid monoester, 7-aminocoumarins.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
The molecule <smiles>Oc1ccc(\C=C\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-).
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5C=CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA.
The molecule <smiles>[H][C@@]12CC[C@]3(C[C@]1(O)CO)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2</smiles> is Platencin A11 methyl ester. It has the role of metabolite. It is also related to or classified as aromatic amine.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol.
The molecule <smiles>COC1=CC(=CC(=C1[O-])O)/C=C/C(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyferulic acid.
The molecule <smiles>Oc1ccc(COCc2ccc(O)cc2)cc1</smiles> is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has the role of metabolite. It has the role of platelet aggregation inhibitor. It is also related to or classified as ether . It is also related to or classified as polyphenol.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC</smiles> is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a sulfonamide, an aromatic ketone and a member of monochlorobenzenes.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)[C@H](O)CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> is platensimycin A6 methyl ester. It has the role of metabolite. It is also related to or classified as aromatic amine.
The molecule <smiles>C1=C(NC=N1)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate.
The molecule <smiles>Oc1ccc(CSCc2ccc(O)cc2)cc1</smiles> is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has the role of metabolite. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of neuroprotective agent. It is also related to or classified as organic sulfide . It is also related to or classified as polyphenol.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)(C(=O)O)O</smiles> is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a 2-methylbutyric acid.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)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 having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).
The molecule <smiles>COC(=O)c1ccc(O)c(NC(=O)CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)C=CC2=O)c1O</smiles> is A  polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platensimycin. It is also related to or classified as diol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as polycyclic cage, benzoate ester, cyclic ether, cyclic ketone, aromatic amide.
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)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
The molecule <smiles>C12=C(C=CC(=N1)C)C=CC=C2</smiles> is A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group. It is also related to or classified as quinolines.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1</smiles> is A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has the role of H2-receptor antagonist. It is also related to or classified as primary alcohol . It is also related to or classified as piperidines, aromatic ether, triazoles.
The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(CO)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> is A  polycyclic cage compound isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platensimycin. It is also related to or classified as primary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as resorcinols, polycyclic cage, benzoate ester, cyclic ether, cyclic ketone, aromatic amide.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.
The molecule <smiles>O[C@H]1COC(O)[C@H](O)[C@@H]1O</smiles> is an L-lyxose in cyclic pyranose form. It is also related to or classified as L-lyxose.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> is A member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a geranyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as polyphenol, dihydrochalcones.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O</smiles> is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
The molecule <smiles>[H][C@@]12C[C@]3(O)C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platensimycin. It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as resorcinols, polycyclic cage, benzoate ester, cyclic ether, cyclic ketone, aromatic amide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O)O</smiles> is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> is A member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a farnesyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as polyphenol, dihydrochalcones.
The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)OP(=O)(O)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate.
The molecule <smiles>[H][C@@]12C[C@]3([H])[C@@H](O)[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 11-hydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platensimycin. It is also related to or classified as monocarboxylic acid amide .   It is also related to or classified as secondary alcohol . It is also related to or classified as resorcinols, polycyclic cage, benzoate ester, cyclic ether, cyclic ketone, aromatic amide.
The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OC)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.
The molecule <smiles>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)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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@](C)(O)[C@]3([H])[C@@]1([H])[C@]1([C@@H](C[C@@]4([H])C(=C)[C@@H](O)O[C@]4([H])[C@@]4(O)O[C@@]31C=C4C)OC(C)=O)C(=O)O2</smiles> is A diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as diterpenoid . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as organic heterohexacyclic compound, cyclic acetal.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Phe. It has a role as a human metabolite. It is an enantiomer of a Gly-Phe.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]3([H])C2</smiles> is A polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has the role of metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol . It is also related to or classified as polycyclic cage, cyclic ketone.