jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=C(C=C1CCC(=O)NCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O
The molecule is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.
SMILES: CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N
The molecule is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
The molecule is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
The molecule is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.
SMILES: CC(=O)C=CC=C(C(=O)O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.
SMILES: CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O
The molecule is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.
SMILES: CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)[O-]
The molecule is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
The molecule is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).
SMILES: C1=CC(=CC=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O
The molecule is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
SMILES: CCCCCCCCCCCCC[C@H]([C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)O)C(C)C)C)O
The molecule is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
The molecule is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.
SMILES: CC(=C)C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.
SMILES: CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O
The molecule is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.
SMILES: CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])O
The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine.
SMILES: CC(=O)C\\1=CC=C2[C@](/C1=C/C(=O)OC)(CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)OC)C)C)C)C
The molecule is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester.
SMILES: C/C/1=C\\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
The molecule is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol.
SMILES: CCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N
The molecule is a leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is a leukotriene, an amino dicarboxylic acid, a L-cysteine thioether, a secondary alcohol and a non-proteinogenic L-alpha-amino acid.
SMILES: C1=CC(=CC=C1CO)NN
The molecule is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@H](CC(=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)O
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-3-hydroxytetracosanoyl-CoA [(R)-3-hydroxylignoceroyl-CoA]; the major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R)-3-hydroxytetracosanoyl-CoA.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COP(=O)(O)OCCN)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region.
SMILES: C1=C(OC(=C1)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid.
SMILES: C1CCN(CC1)CCO
The molecule is a member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is a member of piperidines, a tertiary amino compound, a primary alcohol and a member of ethanolamines.
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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O
The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.
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(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).
SMILES: C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O
The molecule is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family.
SMILES: C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
The molecule is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane.
SMILES: CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N
The molecule is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+).
SMILES: CC1=CC(=C(C=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)OC
The molecule is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. It derives from a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.
SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O
The molecule is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.
SMILES: CC1(C2=C(C=CC(=C2)OS(=O)(=O)C)OC1=O)C
The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic 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 (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,22R)-3,22-dihydroxytricosanoic acid.
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C[C@H](C5=CC=CC=C5)N)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
The molecule is a taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a 3'-N-debenzoyltaxol. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+).
SMILES: C[C@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(CC(=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)O
The molecule is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxydocosanoic acid. It is a conjugate acid of a 3-hydroxydocosanoyl-CoA(4-).
SMILES: C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]
The molecule is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).
SMILES: C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
The molecule is a butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a polyphenol and a butenolide.
SMILES: CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C
The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose.
SMILES: CC(=O)OC[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](CO3)O)O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O)CO)O)CO)O)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)O
The molecule is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)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)NC(=O)C)O)CO)O)O)O
The molecule is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.
SMILES: CC(=CCC/C(=C/CCC(=C)C=C)/C)C
The molecule is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite.
SMILES: CC(C)C=O
The molecule is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
SMILES: CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O
The molecule is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has a role as a plant metabolite, an antiviral agent, an antineoplastic agent, an antioxidant and a radical scavenger. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of phenols and a cyclic terpene ketone. It derives from a ferruginol.
SMILES: C1=CC2=C(C(=C1)O)OC3=C(C2=O)C(=C(C=C3)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has a role as a metabolite. It is a member of xanthones and a polyphenol.
SMILES: OS(=S)O
The molecule is a sulfur oxoacid. It is a conjugate acid of a thiosulfite(1-). It is a tautomer of a sulfurothionous O,O-acid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)O
The molecule is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 2-hydroxy-5-methyl-1-naphthoate.
SMILES: CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5
The molecule is a symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
The molecule is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.
SMILES: C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])[C@H]([C@]3(C)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Fe]
The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a heme and a cyclic tetrapyrrole anion. It is a conjugate base of a siroheme.
SMILES: C(C(C(=O)[O-])O)C(=O)C(=O)[O-]
The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O
The molecule is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-).
SMILES: C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@@]3(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C)[C@@H](C/C=C(/C)\\C(=O)O)OC(=O)C
The molecule is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane.