mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> is A sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has the role of metabolite. It has the role of carcinogenic agent. It is also related to or classified as sterigmatocystins, cyclic acetal.
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>OC\C=C\CCC#C\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer). It has the role of metabolite.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, acetylenic fatty acid, straight-chain fatty acid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having oleoyl as the acyl substituent. It has the role of human metabolite. It is also related to or classified as O-octadecenoylcarnitine .
The molecule <smiles>CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is also related to or classified as organic anion.
The molecule <smiles>O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O</smiles> is A chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a conjugate acid of (2R)-dihomocitrate(3-). It is also related to or classified as tertiary alcohol . It is also related to or classified as tricarboxylic acid.
The molecule <smiles>OC(=O)CCCCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. Its functional parent is pimelic acid. It is a conjugate acid of 2-oxopimelate(2-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>OC(=O)CCC\C(=C\C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of cis-dihomoaconitate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12</smiles> is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of immunomodulator. Its functional parent is thalidomide.   It is also related to or classified as dicarboximide . It is also related to or classified as isoindoles, aromatic amine, piperidones.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O</smiles> is N-Ethylmaleimide-S-glutathione. It is also related to or classified as peptide . It is also related to or classified as maleimides.
The molecule <smiles>OC(=O)CCCC\C(=C\C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of cis-trihomoaconitate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC(=O)CC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of tricyclic versicolorone having S-configuration. It is a conjugate acid of (2S)-versicolorone(1-). It is also related to or classified as versicolorone tricyclic form .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC</smiles> is A tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor.  It is also related to or classified as methyl ester .  It is also related to or classified as tetrapeptide . It is also related to or classified as carbamate ester, diazo compound.
The molecule <smiles>CC(=O)CSc1n(C)cc[n+]1C</smiles> is an imidazolium ion obtained by methylation at position 3 of 1-methyl-2-[(2-oxopropyl)thio]imidazole. It is also related to or classified as imidazolium ion.
The molecule <smiles>[O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>[Cl-].CC(=O)CSc1n(C)cc[n+]1C</smiles> is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has the role of metabolite. Its functional parent is sphingosine. Its functional parent is dodecanoic acid. It is a conjugate acid of N-dodecanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>[O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>[O-]C(=O)CCCCC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. Its functional parent is pimelate(2-). It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CC\C=C(/C)C(O)=O</smiles> is A C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has the role of metabolite.  It is also related to or classified as 7beta-hydroxy steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as bile acid, dihydroxy monocarboxylic acid, cholestanoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O)OS(O)(=O)=O</smiles> is A steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has the role of metabolite. Its functional parent is glycochenodeoxycholic acid.   It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid sulfate, bile acid glycine conjugate.
The molecule <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-octadecadienoylcarnitine having linoelaidyl as the acyl substituent. It is also related to or classified as O-octadecadienoylcarnitine .
The molecule <smiles>[H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has the role of metabolite. It is also related to or classified as glycerophosphoserine.
The molecule <smiles>O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has the role of metabolite. Its functional parent is arachidonic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 20:4 .
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[NH3+]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. Its functional parent is arachidonic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has the role of metabolite. It is also related to or classified as dicarboxylic acid, biladienes.
The molecule <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has the role of metabolite. Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 20:4 .
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> is A primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of 3-amino-3-deoxy-D-glucopyranose. It is also related to or classified as primary ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>[H][C@@](O)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has the role of metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 22:6 .
The molecule <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid with hydroxy groups located at positions 3beta and 6beta. It has the role of metabolite.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as dihydroxy-5beta-cholanic acid, bile acid, 6beta-hydroxy steroid.
The molecule <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has the role of metabolite. Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 20:4 .
The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups are specified as hexadecanoyl (palmitoyl) and hexadecyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is a conjugate acid of kanamycin X. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O[C@H]([C@H](CCCC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a conjugate acid of (-)-threo-isodihomocitrate(3-).  It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A kanamycin obtained by dehydrogenation at position 2' of kanamycin A. Its functional parent is kanamycin A. It is also related to or classified as kanamycins.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is a conjugate acid of 2'-oxokanamycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(SSCc1ccccc1)c1ccccc1</smiles> is an organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. It has the role of metabolite.  It is also related to or classified as organic disulfide . It is also related to or classified as organic aromatic compound.
The molecule <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F</smiles> is an organofluorine compound that is  bisphenol A with its methyl hydrogens replaced by fluorines. It has the role of metabolite. Its functional parent is bisphenol A.  It is also related to or classified as organofluorine compound . It is also related to or classified as bisphenol.
The molecule <smiles>CC(=O)O[C@@H]1C(=O)c2c(O)c3c(O)cc(O)cc3c(CC=C(C)C)c2C[C@@]1(O)CC(=O)\C=C(\C)O</smiles> is A carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has the role of immunosuppressive agent. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols .   It is also related to or classified as acetate ester . It is also related to or classified as cyclic ketone, anthracenes, carbotricyclic compound.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has the role of mycotoxin. It has the role of breast cancer resistance protein inhibitor. It is also related to or classified as aromatic ether, organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group is pentadecanoyl. Its functional parent is pentadecanoic acid. It is also related to or classified as N-acylsphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is sphingosine having an additional trans-double bond at position 8. It has the role of mouse metabolite. Its functional parent is sphingosine. It is also related to or classified as sphingoid .
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(O)ccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. Its functional parent is brevianamide F.   It is also related to or classified as dipeptide . It is also related to or classified as indoles, indole alkaloid, pyrrolopyrazine.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](OCC=C(C)C)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has the role of mycotoxin. Its functional parent is verruculogen. It is also related to or classified as diol . It is also related to or classified as organic peroxide, aromatic ether, indole alkaloid, organic heterohexacyclic compound.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an indole alkaloid  that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. Its functional parent is fumitremorgin C. It is also related to or classified as diol . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has the role of metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 22:6 .
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(OC)ccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has the role of breast cancer resistance protein inhibitor. Its functional parent is brevianamide F.    It is also related to or classified as dipeptide . It is also related to or classified as indoles, aromatic ether, indole alkaloid, pyrrolopyrazine.
The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O</smiles> is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. Its functional parent is L-dopa. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>COC(=O)c1ccccc1</smiles> is A benzoate ester obtained by condensation of benzoic acid and methanol. It has the role of insect attractant. It has the role of metabolite. It is also related to or classified as methyl ester . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4ccccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has the role of mycotoxin. It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)(C)C(N)C(O)=O</smiles> is A glycine derivative that is glycine with a tertiary butyl group at position 2. It has the role of metabolite. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has the role of mycotoxin. It has the role of GABA modulator. It has the role of potassium channel blocker. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is also related to or classified as diol . It is also related to or classified as organic peroxide, aromatic ether, indole alkaloid, organic heterohexacyclic compound.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3ccccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. Its functional parent is brevianamide F.   It is also related to or classified as dipeptide . It is also related to or classified as indoles, indole alkaloid, pyrrolopyrazine.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP(O)(O)=O</smiles> is A pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. Its functional parent is 7,8-dihydroneopterin. It is a conjugate acid of 7,8-dihydroneopterin 2'-phosphate(2-). It is also related to or classified as neopterins, pterin phosphate, dihydropterin.
The molecule <smiles>CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O</smiles> is A germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is also related to or classified as secondary alcohol . It is also related to or classified as germacrane sesquiterpenoid.
The molecule <smiles>OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has the role of metabolite. It has the role of allergen. Its functional parent is D-glucopyranose. It is also related to or classified as homoallylic alcohol . It is also related to or classified as 6-O-acyl-D-glucose.
The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(O)=O</smiles> is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has the role of metabolite. It is also related to or classified as HETE.