mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC1(C(=O)C(C(=O)C(=C1O)C(=O)CCC(C)C)CC=C(C)C)CC=C(C)C</smiles> is Prehumulone.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3</smiles> is a monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenopril.
The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxy-4',7-dimethoxy-6-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N1(C=C(C2=C1C=CC=C2)C(=O)C3=C(C=CC=C3)I)CCCCCF</smiles> is A member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has the role of cannabinoid receptor agonist.  It is also related to or classified as organoiodine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as indoles, synthetic cannabinoid, aromatic ketone.
The molecule <smiles>COc1c(O)ccc2c(OC)c3ccoc3nc12</smiles> is Haplopine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(CC[C@@H](C(=O)O)N)CN)O)O)O)CO</smiles> is A 5-glycosyloxy-L-lysine in which the glycosyl fragment is specified as beta-D-galactose. It is also related to or classified as 5-glycosyloxy-L-lysine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#16. Its functional parent is (3R)-3,10-dihydroxydecanoic acid. It is a conjugate acid of bhos#16(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCCC(C(=C)C(O)=O)C(O)=O)(OCC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite.  It is also related to or classified as ethyl ester . It is also related to or classified as tensyuic acid, dicarboxylic acid.
The molecule <smiles>C[C@](O)(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-4-methyl-L-glutamic acid that has S-configuration. It is a conjugate acid of (2S,4S)-4-hydroxy-4-methylglutamate(1-). It is also related to or classified as 4-hydroxy-4-methyl-L-glutamic acid .
The molecule <smiles>FC([C@](O)(CC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C)(C)C</smiles> is (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC=C(C=C4)N5C=CC=C5)C6=CN=CC=C6</smiles> is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is an imidazoquinoline, a member of pyrroles, a member of pyridines and a member of phenylureas.
The molecule <smiles>[Nd+3]</smiles> is neodymium(3+). It is also related to or classified as inorganic ion, neodymium molecular entity.
The molecule <smiles>[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C</smiles> is indocyanine green.   It is also related to or classified as 1,1-diunsubstituted alkanesulfonate . It is also related to or classified as cyanine dye, benzoindole.
The molecule <smiles>N1=C(C(=NC(=C1Cl)N(C)CCC)N)C(=O)NC(N)=N</smiles> is A member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has the role of sodium channel blocker. Its functional parent is amiloride.  It is also related to or classified as organochlorine compound . It is also related to or classified as guanidines, pyrazines, primary amino compound, tertiary amino compound.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC(OC)=CC=C3</smiles> is 3',5,6-Trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O</smiles> is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is also related to or classified as amino-acid anion.
The molecule <smiles>Oc1ccc2sc(=O)oc2c1</smiles> is A 1,3-benzoxathiole having a hydroxy substituent at the 6-position. It has the role of antiseborrheic. It is also related to or classified as benzoxathiole.
The molecule <smiles>COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O</smiles> is Haplodimerine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>Oc1ccc(O)c2C(=O)C=CC(=O)c12</smiles> is A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has the role of geroprotector. It has the role of acaricide. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#10. Its functional parent is (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of bhos#10(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as tensyuic acid, dicarboxylic acid.
The molecule <smiles>[H]SSSS[S-]</smiles> is pentasulfanide. It is a conjugate acid of pentasulfide(2-). It is also related to or classified as sulfur hydride.
The molecule <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN</smiles> is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. Its functional parent is pelitinib. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as aminoquinoline . It is also related to or classified as organofluorine compound .
The molecule <smiles>[Sb+3]</smiles> is antimony(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as elemental antimony.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@@H](C(=O)N3[C@H](C(N[C@H]1CC(C)C)=O)C[C@@H](O)C3)CC(C)C)C[C@H](C2)O</smiles> is Cyclo-(L-leucyl-trans-4-hydroxy-L-prolyl-D-leucyl-trans-4-hydroxy-L-proline). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> is A hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It has the role of Hsp90 inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as glycoside . It is also related to or classified as coumarins, pyrroles, heteroarenecarboxylate ester, aromatic amide.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)C=C(CO)[C@@]12[H]</smiles> is aucubin. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC</smiles> is (3R,6Z,9Z,12Z,15Z)-3-hydroxyoctadecatetraenoyl-CoA(4-). It is also related to or classified as long-chain (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(CF)=O)CC(=O)OC)=O)C(C)C)=O)CCC(OC)=O)=O)CC(OC)=O)C(OCC=1C=CC=CC1)=O</smiles> is A tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has the role of EC 3.4.22.56 (caspase-3) inhibitor. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. It is also related to or classified as tetrapeptide .
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C=3C(OC)=CC=CC3</smiles> is 2',5,6-Trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl</smiles> is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has the role of anti-inflammatory drug. Its functional parent is clobetasol. Its functional parent is propionic acid.  It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 20-oxo steroid, fluorinated steroid, chlorinated steroid.
The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> is A monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups.  It is also related to or classified as hemiaminal . It is also related to or classified as monoterpenoid indole alkaloid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#38. Its functional parent is (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of bhas#38(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCCC(C(=C)C(O)=O)C(OC)=O)(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as tensyuic acid.
The molecule <smiles>NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12</smiles> is bisindolylmaleimide III. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. Its functional parent is maleimide. It is also related to or classified as indoles, maleimides.
The molecule <smiles>C([C@H](C(=O)O)[NH3+])S</smiles> is the D-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a D-cysteine and a D-cysteine zwitterion. It is an enantiomer of a L-cysteinium.
The molecule <smiles>Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12</smiles> is A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1. It is also related to or classified as tannin.
The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is Rhamnocitrin 3-O-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)(O)[C@H](N)CC(C)(C)O</smiles> is the D-enantiomer of 4-hydroxyleucine. It is also related to or classified as 4-hydroxyleucine . It is also related to or classified as D-leucine derivative.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#36. Its functional parent is (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of bhas#36(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12</smiles> is A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, cyclic hemiketal, heptaketide, naphtho-gamma-pyrone.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)O[C@@H]9[C@@H]([C@H](O[C@H]9N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose.
The molecule <smiles>F[Ag-3](F)(F)(F)(F)F</smiles> is hexafluoroargentate(3-). It is also related to or classified as silver coordination entity, perfluorometallate anion.
The molecule <smiles>F[C@@]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)(CC[C@@H](O)C4CC4)C</smiles> is (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C</smiles> is an epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has a role as a biological pigment, a plant metabolite and a marine metabolite.
The molecule <smiles>C(=O)(O)C(N)CC(C)(C)O</smiles> is A leucine derivative that is leucine substituted by a hydroxy group at position 4. Its functional parent is leucine. It is also related to or classified as tertiary alcohol . It is also related to or classified as leucine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C</smiles> is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).
The molecule <smiles>N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(O)=O)C(O)=O</smiles> is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as L-lysine derivative, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O1[C@@H](C(C(C([C@H]1OP([O-])(=O)[O-])O)O)O)CO</smiles> is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1(C(C[C@@H](CC=C(C)C)C(C)=C)=C2O[C@H](C=3C(=CC=CC3O)O)CC(C2=C(O)C1)=O)OC</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is (2S)-flavanone. It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyllide a. It is a conjugate acid of chlorophyllide a(1-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>C12=C(C=3C(=CC(=CC3C=C1OC(CC2=O)(O)C)OC)OC)O</smiles> is A naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has the role of Aspergillus metabolite. Its functional parent is fonsecin. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, cyclic hemiketal, naphtho-gamma-pyrone.
The molecule <smiles>OC1=CC(=C(NC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1)C(O)=O</smiles> is 2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxybenzoic acid. It is also related to or classified as alkaloid . It is also related to or classified as benzamides.
The molecule <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C</smiles> is dicarboxylate anion of 15,16-dihydrobiliverdin; major species at pH 7.3. It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. It derives from an arachidonic acid.
The molecule <smiles>O1CC(CC=2C1=C(C(O)=CC2OC)C=O)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> is Kanzonol M. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1</smiles> is CZC8004. It has the role of protein kinase inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyrimidine.
The molecule <smiles>Cc1ccc(cc1)C(O)=O</smiles> is A methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of p-toluate. It is also related to or classified as methylbenzoic acid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#34. Its functional parent is (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of bhas#34(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.