mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(=O)C(C)C</smiles> is Esulatin L, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Esulatin K, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)C(=O)C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Esulatin J, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 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-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](CC(=O)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Esulatin I, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of a (-)-coronaridine.
The molecule <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of platelet aggregation inhibitor. It has the role of apoptosis inducer. It has the role of topoisomerase inhibitor. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as aporphine alkaloid, aromatic ether, organic heteropentacyclic compound, secondary amino compound.
The molecule <smiles>CC1=CC[C@H](C([C@]12CC[C@H](C2)C(=O)C)(C)C)Br</smiles> is a spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has a role as an algal metabolite. It is a sesquiterpenoid, a methyl ketone, a spiro compound, an organobromine compound and an olefinic compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has the role of metabolite. It has the role of radical scavenger.   It is also related to or classified as diketone . It is also related to or classified as dioxo monocarboxylic acid, phenazines, aromatic ketone.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide isolated from the cultures of Streptomyces tanashiensis. It has the role of bacterial metabolite. It has the role of EC 3.4.24.11 (neprilysin) inhibitor. It has the role of EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor.  It is also related to or classified as dipeptide . It is also related to or classified as deoxyaldohexose phosphate.
The molecule <smiles>O=C1C(=NCC2=CC=CC=C2)C(=CC([C@]1(O)C)=O)C</smiles> is Talaroenamine B.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)O)CC)C</smiles> is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.
The molecule <smiles>COc1cc(CC=C)ccc1OC(C)=O</smiles> is Acetyleugenol. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)N</smiles> is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C=[N+](/O)\\[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is an aci-nitro compound and a member of indoles.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1R,5S)-6-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has the role of metabolite. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is bellidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as xanthones.
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(C(C=C)(C)C)C=CC7C6C5)C)C)O2</smiles> is Sulpinine A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C(NC=N1)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion. It is a conjugate base of a histidine. It is a conjugate acid of a histidinate(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a beta-D-glucosiduronic acid, an aromatic ether, a 17beta-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 2-methoxy-17beta-estradiol. It is a conjugate acid of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>[H]C(Cl)(Cl)Br</smiles> is A halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has the role of reagent. It has the role of environmental contaminant. It is also related to or classified as halomethane .
The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)N)Cl</smiles> is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is an arenesulfonate oxoanion and a diamino-1,3,5-triazine. It is a conjugate base of a 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> is A xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has the role of hepatoprotective agent. It has the role of plant metabolite. Its functional parent is swertianolin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as aromatic ether, monosaccharide derivative, xanthone glycoside.
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is (2S,3S)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@H]1C(OC9(C)C)(C)C</smiles> is 31-Epilolitrem N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> is Cycloechinulin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C=CN=C1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is a tautomer of a 2H-pyrrole and a 1H-pyrrole.
The molecule <smiles>CCC[NH+]1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.
The molecule <smiles>C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O</smiles> is (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al. It is also related to or classified as allenes . It is also related to or classified as 12'-apo-carotenal .
The molecule <smiles>CC1=C(C(=CC=C1)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> is A xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has the role of antioxidant. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is bellidifolin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as aromatic ether, monosaccharide derivative, xanthone glycoside.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC2=C[C@@H](OC(=O)C)[C@H]3[C@@H]([C@H]2O)O3)=C)/C)O</smiles> is Tricholomenyn D. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside consisting of alpha-D-glucopyranose and alpha-D-xylopyranose residues joined by a (1<->1) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is alpha-D-xylose. It is also related to or classified as glycosyl glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
The molecule <smiles>CC1(C)C2CCC1(C)C(=O)C2=O</smiles> is A bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is also related to or classified as bornane monoterpenoid, carbobicyclic compound.
The molecule <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycosanoic  acid (C25). It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid.
The molecule <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34</smiles> is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .  It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as cyclic ether, organonitrogen heterocyclic compound, organic heterohexacyclic compound, aromatic ketone.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O[C@@H]([C@@H]2O)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)O[C@@H]5[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]5O)CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> is (4R,7R)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It derives from an erythrodiol. It derives from a hydride of an oleanane.
The molecule <smiles>O=C1O[C@@](C(=O)OC)(CC2=CC=CC=C2)OC1=CC3=CC=CC=C3</smiles> is Phenguignardic acid methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>N=[N-]</smiles> is a nitrogen hydride. It is a conjugate base of a diazene. It is a conjugate acid of a dinitride(2-).
The molecule <smiles>CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C</smiles> is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has a role as a plant metabolite. It is a tertiary alcohol, a secondary alcohol, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is the alpha-anomer of GDP-D-mannose. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of GDP-alpha-D-mannose(2-). It is also related to or classified as GDP-D-mannose .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosapentaenoate and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.
The molecule <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34</smiles> is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .     It is also related to or classified as enone . It is also related to or classified as oxo monocarboxylic acid, cyclic ether, organonitrogen heterocyclic compound, organic heteropentacyclic compound, aromatic ketone.
The molecule <smiles>Cl.O=C1NC=2C(=O)C(=C(NCCN(C)C)C(C2)=O)CC(CC(OC)C(O)C(C=C(C(C(C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 17-DMAG hydrochloride. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hydrogen donor . It is also related to or classified as ribonucleoside triphosphate oxoanion.
The molecule <smiles>CNC(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is carbofuran. It has the role of acaricide. It has the role of nematicide. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as carbamate ester, 1-benzofurans.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-hydroxy-dAMP.
The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is d-glycero-D-manno-heptose 1-phosphate(2-) with alpha-configuration at the anomeric carbon atom. It is also related to or classified as D-glycero-D-manno-heptose 1-phosphate(2-) .
The molecule <smiles>Cc1cc(O)cc2OC3(C)Cc4cc5c(C(=O)c6c(O)cc(O)cc6C5(C)C)c(O)c4C(O3)c12</smiles> is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It is also related to or classified as polyphenol, bridged compound, oxacycle, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1[C@@H](CC)C)CCC2</smiles> is Cyclo(D)-Pro-(D)-Ile. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and a pentapeptide.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is 7-hydroxynaphthalene-1,3-disulfonic acid substituted at position 8 by a [4-(phenyldiazenyl)phenyl]diazenyl group. The disodium salt is the biological stain 'woodstain scarlet'. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols and a naphthalenesulfonic acid. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.