mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> is (cyclo(N-methyl-L-Phe-L-Val-D-Ile-L-Leu-L-Pro)). It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>OC(=O)CCCc1cccs1</smiles> is A monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has the role of hapten. Its functional parent is butyric acid. It is also related to or classified as monocarboxylic acid, thiophenes.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a chenodeoxycholic acid 24-O-(beta-D-glucuronide).
The molecule <smiles>CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is a conjugate acid of loperamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCOC1[C@H]2C[C@H]3[C@@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\\C)/C(=O)O</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
The molecule <smiles>COC(=O)Cc1ccc(O)cc1</smiles> is A  methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. Its functional parent is 4-hydroxyphenylacetic acid. It is also related to or classified as methyl ester . It is also related to or classified as phenols .
The molecule <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group.   It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol, triol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
The molecule <smiles>CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has the role of anticoronaviral agent. It has the role of mu-opioid receptor agonist. It has the role of antidiarrhoeal drug.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, monochlorobenzenes.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)/C(/C)=C/C</smiles> is Benzyl trans-2-methyl-2-butenoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)=CCOc1ccc(CC2NC(=O)C(CO)NC2=O)cc1</smiles> is A piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as aromatic ether, cyclic ketone, piperazinone.
The molecule <smiles>C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42</smiles> is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue.  When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide, N-glycan derivative.
The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[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)CO)O)O)NC(=O)C)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. It derives from a myricetin. It is a conjugate acid of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-).
The molecule <smiles>OC(=O)c1cc[nH]c1</smiles> is A pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has the role of metabolite. It has the role of Penicillium metabolite. It is also related to or classified as pyrrolecarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
The molecule <smiles>N1=CN(C(=C1)CC(=O)O)C</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has the role of metabolite. It is also related to or classified as imidazolyl carboxylic acid.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N)N</smiles> is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.
The molecule <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1CO</smiles> is A pyridone that is pyridin-2(1H)-one substituted by a hydroxymethyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has the role of metabolite. It has the role of Penicillium metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as pyridone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C([C@@H](CC3=CC(OC)=C(O)C=C3)CO)C=C(C=C2OC)/C=C/CO)CO</smiles> is Icariside E5. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I</smiles> is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O</smiles> is A corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is also related to or classified as peptidyl amide, corticotropin-releasing hormone.
The molecule <smiles>C(CCCC(=O)O)CCCN</smiles> is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has a role as a human metabolite. It is a medium-chain fatty acid and an omega-amino fatty acid.
The molecule <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Lespedeol C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1C</smiles> is A  pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has the role of metabolite. It has the role of Penicillium metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as pyridone.
The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate that is that is dAMP in which the hydrogen at position 8 of the purine base has been replaced by a hydroxy group. Its functional parent is 2'-deoxyadenosine 5'-monophosphate. It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23</smiles> is A nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as nucleoside analogue.
The molecule <smiles>C1CNC[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br</smiles> is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. It derives from a GDP. It is a conjugate acid of a 7-methylguanosine 5'-diphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](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=C\CC\C=C(/C)CCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(O)nc12</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is dADP in which the hydrogen at position 8 of the purine base has been replaced by a hydroxy group. Its functional parent is dADP. It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC=C(C=C3)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
The molecule <smiles>SN=O</smiles> is A nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has the role of signalling molecule.  It is also related to or classified as hydracid . It is also related to or classified as inorganic molecular entity, nitroso compound.
The molecule <smiles>CC(C)[NH3+]</smiles> is conjugate acid of isopropylamine. It is a conjugate acid of isopropylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C/C=C\\1/C=C(/[C@@H]2[C@H]([C@@H](C3=C(O2)C(=CC(=C3)O)NC(=O)C(C1=O)C)O[C@H]4CC[C@H]([C@H](O4)C)O)C)\\C</smiles> is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](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=C\CC\C=C(/C)CCCCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O</smiles> is A corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has the role of diagnostic agent. It is also related to or classified as peptidyl amide, corticotropin-releasing hormone.
The molecule <smiles>C(CC(=O)C(=O)O)C=O</smiles> is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate.
The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C</smiles> is the reduced 1,5-dihydro form of flavin mononucleotide. It has the role of cofactor. It has the role of Escherichia coli metabolite. It is a conjugate acid of FMNH2(3-). It is a conjugate acid of FMNH2(2-). It is also related to or classified as flavin mononucleotide.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](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=C\CC\C=C(/C)CCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>OC(=O)CCCCc1ccccc1</smiles> is A monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. Its functional parent is valeric acid. It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>COC(=O)C(N)Cc1cnc[nH]1</smiles> is an alpha-amino acid ester that is the methyl ester of histidine. It has the role of metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as histidine derivative.
The molecule <smiles>CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. Its functional parent is uracil. It is also related to or classified as aryl sulfide, pyrimidone.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](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=C\CC\C=C(/C)CCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of antimicrobial agent. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(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 28 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>CSCCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate.
The molecule <smiles>C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has the role of coenzyme. It has the role of cofactor. It has the role of mouse metabolite. It has the role of bacterial metabolite. It has the role of human metabolite. It is a conjugate acid of FMN(3-). It is also related to or classified as vitamin B2, flavin mononucleotide.
The molecule <smiles>CCCCCCCCCCCCCC\C=C\[C@@H](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=C\CC\C=C/CCCCCCC</smiles> is A  glucosylceramide  isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as beta-D-glucosylceramide .