mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O\N=C1/Cc2cc(Br)c(O)c(Oc3c(Br)cc(O)c(C\C(=N/O)C(=O)NCCc4cc(Br)c(Oc5cc(CCNC1=O)cc(Br)c5O)cc4O)c3Br)c2</smiles> is Lithothamnin A. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine . It is also related to or classified as 15-methylhexadecaphytosphingosine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CCC(C1=CC=C(C=C1)OC(F)F)NC2=NC=NC(=C2Cl)C</smiles> is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of an oscr#35(1-).
The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3O[C@H](Cc3c1O2)C(C)=C</smiles> is 12a-hydroxyrotenone. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>[H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond. It is also related to or classified as dihydroascorbigen hexoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose.
The molecule <smiles>C1=CC(=CC=C1CCO)O</smiles> is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent and a fungal metabolite. It derives from a 2-phenylethanol.
The molecule <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as methoxyisoflavone.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)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)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has a role as a sweetening agent, an antioxidant, an antineoplastic agent, a hypoglycemic agent, an anti-inflammatory agent and a plant metabolite. It is a diterpene glycoside, an ent-kaurane diterpenoid, a beta-D-glucoside, a tetracyclic diterpenoid and a bridged compound. It derives from a steviol and a rubusoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. It has the role of antibacterial drug. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as primary carboxamide . It is also related to or classified as tetracyclines.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C</smiles> is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.
The molecule <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as methoxyisoflavone.
The molecule <smiles>C1=CC(=CC(=C1)[O-])/C=C/C(=O)O</smiles> is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid.
The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(O)=C(OC)C=C3</smiles> is 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as methoxyisoflavone.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, seven deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence C-G-G-C-T-C-C-A-T-G-T-A-C-A-G-C-A-T-G-C-G. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-].[K+]</smiles> is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-).
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
The molecule <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> is A  methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as methoxyisoflavone.
The molecule <smiles>C1=CC(=CC(=C1)O)/C=C/C(=O)O</smiles> is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate.
The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC=C(C)C)C=C</smiles> is a triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C</smiles> is rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO</smiles> is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).
The molecule <smiles>CC(=O)CC(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-5-oxohexanoic acid.
The molecule <smiles>CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C</smiles> is A 4-aryl-5-(2-hydroxyalkyl)pyridine derivative used as a glucagon receptor antagonist. It has the role of glucagon receptor antagonist. It is also related to or classified as pyridines.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@H](O)OC5=O)[C@@H](C[C@@]34[H])OC)[C@@]1(C)CCCC2(C)C</smiles> is rel-(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[2,1-c]furan-13-yl acetate. It has the role of metabolite. It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> is A  scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-deoxoscalarin.  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])[NH3+])O)OP(=O)([O-])[O-]</smiles> is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine.
The molecule <smiles>CCC1=CC=C(C=C1)/C=C/2\\C(=O)NC(=S)S2</smiles> is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.
The molecule <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21</smiles> is A  scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite. Its functional parent is 23-acetoxy-12-epi-deoxoscalarin.  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-]</smiles> is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound.
The molecule <smiles>[H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1</smiles> is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). Its functional parent is (-)-cotinine.    It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as pyridines, pyrrolidine alkaloid, N-alkylpyrrolidine.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has the role of mutagen.  It is also related to or classified as organofluorine compound . It is also related to or classified as uridines.
The molecule <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O</smiles> is A scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-deoxoscalarin.  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC</smiles> is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.
The molecule <smiles>CC(C)(CO)C(O)C(=O)NCCC(O)=O</smiles> is A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has the role of plant metabolite. It is a conjugate acid of pantothenate. It is also related to or classified as pantothenic acids.