mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C6N=C(NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)O)O</smiles> is a synthetic RNA fragment comprised of eight adenosine, seven guanosine, three uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G.
The molecule <smiles>C(CC=C(C)C)[C@@]1([C@]2(CCC([C@@H]1C2)=C)O)C</smiles> is (5R)-hydroxy-beta-trans-bergamotene. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>COc1cccc(c1)[N+]([O-])=O</smiles> is A member of the class of 3-nitroanisoles that is anisole in which one of the hydrogens meta to the methoxy group is replaced by a nitro group. It is also related to or classified as 3-nitroanisoles .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2</smiles> is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.
The molecule <smiles>OC1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is A mannopentaose comprising five mannose units joined by alpha-(1->6)-linkages. It is also related to or classified as mannopentaose.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)C(CC[C@]13CO3)=O</smiles> is 5-dehydrofumagillol. It is also related to or classified as spiro-epoxide, sesquiterpenoid, cyclic ketone.
The molecule <smiles>C1=CC(=C(C=C1Br)OCCOC2=C(C=CC(=C2)Br)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotetraose in which the four mannose units joined by alpha-(1->6)-linkages. It is also related to or classified as mannotetraose.
The molecule <smiles>C1=COC(=C1)C#CC#C/C=C\\CCCCCCCC(=O)O</smiles> is a polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp., It has a role as an antifungal agent and a plant metabolite. It is a member of furans, a polyunsaturated fatty acid, an acetylenic fatty acid and an olefinic fatty acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is a xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has a role as a radioopaque medium and a fluorescent dye. It is a xanthene dye, a gamma-lactone, a polyphenol, an oxaspiro compound, a member of 2-benzofurans and an organic heteropentacyclic compound. It derives from a fluoran.
The molecule <smiles>CCC1=C[NH+](CC=C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a methyl ester, a monoterpenoid indole alkaloid, an alkaloid ester and a tertiary ammonium ion. It is a conjugate acid of a dehydrosecodine.
The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C[NH2+]CCNC[C@@]4(CCC[C@]5([C@H]4CCC6=C5C=CC(=C6)C(C)C)C)C)C</smiles> is an ammonium ion derivative. It is a conjugate base of a hydrabamine(2+). It is a conjugate acid of a hydrabamine.
The molecule <smiles>O[C@H]1C=CC=C([C@@H]1O)C([O-])=O</smiles> is conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CSCCCN</smiles> is a derivative of propylamine having a methylmercapto group at the 3-position. It is a primary amino compound and an organic sulfide. It derives from a 3-aminopropane-1-thiol and a propylamine. It is a conjugate base of a 3-methylthiopropylaminium.
The molecule <smiles>C(CC=O)CN</smiles> is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 4-ammoniobutanal.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is the acetate ester of the primary hydroxy group of neuraminic acid. Its functional parent is keto-neuraminic acid. Its functional parent is 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.  It is also related to or classified as acetate ester . It is also related to or classified as neuraminic acids.
The molecule <smiles>CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C</smiles> is a sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid. It derives from a coenzyme A.
The molecule <smiles>COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)O</smiles> is a dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a luteolin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C(CC=O)CC(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an aldehydic acid anion, an omega-oxo fatty acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 5-oxopentanoic acid.
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[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O)O)O)O</smiles> is a linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC(=O)CONC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is AOPE and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It has a role as a neoglycolipid probe. It derives from an AOPE.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O</smiles> is a dTDP-sugar having beta-D-fucofuranose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-D-fucofuranose(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=O)C2=C(C1=O)SC=C2)SC</smiles> is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=CC(O)=C2O</smiles> is Gossypetin 3-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-acylsphinganine, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a sphinganine.
The molecule <smiles>O1[C@@]23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)CC5=O)(C)C)C)CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=6C=COC6)C)C</smiles> is 1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[N+](C)(C)CCCC(=O)[O-]</smiles> is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.
The molecule <smiles>CCCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)CO)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N</smiles> is a homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has a role as an antifungal agent and a fungal metabolite. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>N[C@@H](CCCCC(N)=N)C(O)=O</smiles> is an  alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has the role of hepatotoxic agent. It has the role of plant metabolite. It is also related to or classified as carboxamidine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H](CC(=O)O)C(=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</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of a (2S)-methylsuccinyl-CoA(5-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. Its functional parent is D-glucitol. It is also related to or classified as glycoside . It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)[O-])O</smiles> is a UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate.
The molecule <smiles>CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(O)=O</smiles> is 3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid with configuration 1S,3R. It is a conjugate acid of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate. It is also related to or classified as 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid .
The molecule <smiles>C(CC=C(C)C)[C@@]1([C@H]2CCC([C@@H]1C2)=C)C</smiles> is (+)-exo-beta-bergamotene. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has a role as a metabolite.
The molecule <smiles>OCc1cccc(Oc2ccccc2)c1</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has the role of marine xenobiotic metabolite. It is also related to or classified as benzyl alcohols, aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@H](O)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]</smiles> is Asterogenol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.