mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tetracosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d41:1) . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as ceramide .
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3.  It is also related to or classified as phenols . It is also related to or classified as seco-androstane, cyclic ketone.
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic.
The molecule <smiles>[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)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as maltose 6'-phosphate(2-) .
The molecule <smiles>O1C[C@@H](N(C(=O)[C@@H](N=[N+]=[N-])CCCCCC[C@H]2N=C(OCC)[C@@H](N=C2OCC)C(C)C)C1=O)C(C)C</smiles> is (4S)-3-{(2S)-2-Azido-8-[(2R,5S)-3,6-diethoxy-5-isopropyl-2,5-dihydro-2-pyrazinyl]octanoyl}-4-isopropyl-1,3-oxazolidin-2-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2</smiles> is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. Its functional parent is pentalenene.  It is also related to or classified as enal . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1(COC(N1C(=O)N2C=CN=C2)(C)CCCC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2</smiles> is A tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. Its functional parent is pentalenene. It is also related to or classified as primary alcohol . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O)O)O)N</smiles> is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-).
The molecule <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>Cl[Pt]Cl</smiles> is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.
The molecule <smiles>C=1C=C(C(=O)[H])NC1CO</smiles> is A pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has the role of hapten. It is also related to or classified as aldehyde .  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as pyrroles.
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]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCOC(=O)C)C</smiles> is Carneic acid M. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[NH2+]CCCC=O</smiles> is 4-methylammoniobutanal. Its functional parent is butanal. It is a conjugate acid of 4-Methylaminobutanal. It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F</smiles> is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome. Its functional parent is pacific blue. It is also related to or classified as organofluorine compound .  It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine O. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-]C(=O)C(=O)CCCC(=O)c1ccccc1</smiles> is conjugate acid of 2,6-dioxo-6-phenylhexanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O</smiles> is A hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome.  It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, hydroxycoumarin.
The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O</smiles> is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[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]3O)[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 linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C(CCCCO)CCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.
The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is pentacosanoic acid. It is also related to or classified as dihydroceramide .
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is pentacosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d42:1) . It is also related to or classified as ceramide .
The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.
The molecule <smiles>[1H]</smiles> is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It is also related to or classified as hydrogen atom .
The molecule <smiles>[3H+]</smiles> is nucleus of the (3)H atom. It is also related to or classified as hydron .
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O</smiles> is A dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is L-tyrosine. It is a conjugate acid of gamma-Glu-Tyr(1-). It is also related to or classified as secondary carboxamide . It is also related to or classified as phenols .  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid, primary amino compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(OC5=O)(CO)O)C)C)(C)C</smiles> is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.
The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl</smiles> is nisoxetine hydrochloride. It has the role of adrenergic uptake inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(=O)C(C(=O)O)N</smiles> is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
The molecule <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1</smiles> is an alternariol hapten that is one of two regioisomeric haptens of the mycotoxin alternariol in which the five-atom carboxylated aliphatic spacer arm is located through the hydroxy group at C-3. It has the role of hapten. Its functional parent is alternariol. It is also related to or classified as alternariol hapten . It is also related to or classified as monocarboxylic acid, benzochromenone.
The molecule <smiles>C[C@@H](CC(=O)CC(=O)O)N</smiles> is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as ceramide .
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has the role of antiparkinson drug. It has the role of radical scavenger. It has the role of dopamine agonist. It has the role of antidyskinesia agent. It is also related to or classified as diamine . It is also related to or classified as benzothiazoles.
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C</smiles> is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.
The molecule <smiles>C(\[H])(=C(\[H])/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)/C(N3CC(C3)(F)F)=O</smiles> is KPT-276. It has the role of exportin 1 inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1([C@H]2CC[C@H](C2)C1=C)C</smiles> is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41</smiles> is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.
The molecule <smiles>[2H+]</smiles> is nucleus of the (2)H atom. It is also related to or classified as hydron .
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
The molecule <smiles>N[C@H](C[S])C(O)=O</smiles> is A cysteinyl radical derived from D-cysteine. It has the role of fundamental metabolite. Its functional parent is D-cysteine. It is also related to or classified as cysteinyl radical . It is also related to or classified as D-amino acid radical.
The molecule <smiles>NCC(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide composed of glycine and L-serine joined by a peptide linkage. It has the role of metabolite. Its functional parent is glycine. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>CO/N=C/C(C(/C(=N\\OC)/C(CO)O)O)O</smiles> is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.
The molecule <smiles>S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C</smiles> is 11-hydroxy-N-desmethyl 12-keto pretubulysin D. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CC(C)(C)N(C2=CC=CC=C12)C(CN3C(C4=CC=CC=C4C3=O)=O)=O</smiles> is ML-SA1. It has the role of TRP channel modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is a conjugate acid of neurosporaxanthin(1-). It is also related to or classified as monocarboxylic acid, apo carotenoid C35 terpenoid.
The molecule <smiles>OS</smiles> is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O</smiles> is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as L-alanyl ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1</smiles> is N,N-Dihexylnicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> is an organic cation that is the conjugate acid of (2R,3S)-EHNA. It is a conjugate acid of (2R,3S)-EHNA. It is also related to or classified as organic cation.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=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(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.
The molecule <smiles>OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-). It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1CO)(C(=O)O)O)O</smiles> is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.
The molecule <smiles>C(=C(\\C=O)/Cl)\\C=C(/C(=O)O)\\N</smiles> is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion.