mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C\\C(=O)O)/CC[C@@H]1[C@]2(CCC[C@@]([C@@H]2CC[C@@]1(C)O)(C)CO)C</smiles> is a labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial parts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a labdane diterpenoid, a diol and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COc1ccc2c3CN4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1</smiles> is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of protein synthesis inhibitor.    It is also related to or classified as alkaloid . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, alkaloid antibiotic.
The molecule <smiles>CCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hexadec-9-enoate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
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)CC3=CC=NC=C3</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.
The molecule <smiles>C1=CC(=C(C(=C1)C(=O)O)O)C=O</smiles> is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. It is an aldehyde, a member of phenols and a monohydroxybenzoic acid. It derives from a salicylic acid.
The molecule <smiles>OC(=O)CCCNCCCN</smiles> is Isoputreanine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is also related to or classified as docosenoate .  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid.
The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> is conjugate base of isopimaric acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as phosphatidylcholine P-38:6 . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine .
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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9R,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]-4-fluoro-N-methylbenzenesulfonamide. 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]1OCCCN)COS(=O)(=O)O)O)O</smiles> is the monosaccharide sulfate that is N-acetylated 6-O-sulfo-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a glycoside and a monosaccharide sulfate. It derives from a D-glucosamine. It is a conjugate acid of a 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide.
The molecule <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C(O)=O</smiles> is the S-phenyl derivative of N-acetyl-L-cysteine. It is a urinary metabolite of benzene and used as a biomarker to assess benzene exposure. It has the role of biomarker. It has the role of human urinary metabolite. It is a conjugate acid of N-acetyl-S-phenyl-L-cysteine(1-).  It is also related to or classified as S-substituted N-acetyl-L-cysteine . It is also related to or classified as aryl sulfide.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=CC3=CC(=CC=C3)Cl)C(=O)C(=O)O</smiles> is 4-(3-chlorophenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[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 trisaccharide composed of beta-D-glucopyranose, alpha-D-glucopyranose and beta-D-fructofuranose units. It has the role of plant metabolite. It is also related to or classified as trisaccharide.
The molecule <smiles>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester derived from alpha-linolenic acid. It has the role of insect attractant. It has the role of plant metabolite. Its functional parent is alpha-linolenic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide, L-alanine derivative.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC(=O)C</smiles> is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has a role as a mouse metabolite and a rat metabolite. It derives from a (9Z)-octadecen-1-ol.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O</smiles> is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. Its functional parent is adenosine. It is a conjugate acid of 3'-O-salicyl-AMP(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-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]-2-phenylacetamide. 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]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H](C[C@H](O3)CO)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has the role of human blood serum metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 50:2 .
The molecule <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is derived from 7(1)-hydroxychlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons with 3 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 7,4'-Dihydroxy-5-methoxyflavanone 7-neohesperidoside-4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O)O)O</smiles> is a nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage. It derives from a CDP and a myo-inositol. It is a conjugate acid of a CDP-1L-myo-inositol(2-).
The molecule <smiles>CC(C)=CCC\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-geranoyl derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is coenzyme A. It is a conjugate acid of cis-geranoyl-CoA(4-). It is also related to or classified as cis-2-enoyl-CoA .
The molecule <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC(=CC=C2)Cl</smiles> is 5-[3-(3-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H]1[C@@H]2[C@@H](CC3=C2C=CC4=C3C=C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C</smiles> is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.
The molecule <smiles>CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O</smiles> is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. Its functional parent is cyclopropanecarboxylic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(=O)N[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[C@@H]3[C@@H](C[C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
The molecule <smiles>CC1=NC2=NC=NN2C(C1C(=O)OC(C)C)C3=CN=CC=C3</smiles> is LSM-19354. It is also related to or classified as isopropyl ester . It is also related to or classified as triazolopyrimidines.
The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC(O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a conjugate acid of marinolate C. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as enol .  It is also related to or classified as enoate ester . It is also related to or classified as monocarboxylic acid, oxanes.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[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 pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. Its functional parent is stachyose. It is also related to or classified as pentasaccharide, raffinose family oligosaccharide.
The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC</smiles> is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones.
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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-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-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1(OC[C@H]([C@@H]([C@@H]1O)O)O)N</smiles> is A hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group. It has the role of plant metabolite. Its functional parent is D-lyxopyranose. It is also related to or classified as hexosamine .
The molecule <smiles>C1C=2[C@]([C@H](CC1)C)(CC=CC2)C</smiles> is A C12 trisnorsesquiterpene. It is also related to or classified as terpenoid . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is apigenin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Homoesperetin 7-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 3. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is A D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has the role of mouse metabolite. Its functional parent is beta-D-fructofuranose. It is a conjugate acid of beta-D-fructofuranose 1,6-bisphosphate(4-). It is also related to or classified as D-fructofuranose 1,6-bisphosphate .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>Cc1cc(Cl)nc(N)n1</smiles> is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has the role of nitrification inhibitor. It is also related to or classified as aminopyrimidine.
The molecule <smiles>CC1=CN=C2C=C(C=CC2=N1)C(=O)O</smiles> is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.
The molecule <smiles>C([C@H](CO)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid, a 2-oxo monocarboxylic acid and a pentonic acid. It derives from a L-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-arabinonic acid.
The molecule <smiles>O=C1C=COC2=C1C=C1C=COC1=C2</smiles> is A member of the class of furanochromones that is 5H-furo[3,2-g][1]benzopyran carrying an oxo group a position 5. It is also related to or classified as furanochromone.
The molecule <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has the role of mouse metabolite. Its functional parent is beta-D-fructofuranose. It is a conjugate acid of beta-D-fructofuranose 6-phosphate(2-). It is also related to or classified as D-fructofuranose 6-phosphate .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
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=C(C=C3)F</smiles> is 1-[[(3S,9S,10S)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OC)C1=C(NC(=O)C)C(O)=C(C)C=C1</smiles> is 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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[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)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>OCC(=O)CC(=O)C(O)=O</smiles> is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. Its functional parent is acetylpyruvic acid. It is a conjugate acid of 5-hydroxy-2,4-dioxopentanoate. It is also related to or classified as hydroxy monocarboxylic acid, oxo monocarboxylic acid, beta-diketone.
The molecule <smiles>C1CN=C(N1)C(=O)NC2=NC=C(S2)CC3=CC=CC=C3</smiles> is N-[5-(phenylmethyl)-2-thiazolyl]-4,5-dihydro-1H-imidazole-2-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has the role of siderophore. It has the role of bacterial metabolite. Its functional parent is citric acid. It is a conjugate acid of staphyloferrin A(5-). It is also related to or classified as tertiary alcohol . It is also related to or classified as pentacarboxylic acid, tricarboxylic acid amide, D-ornithine derivative.
The molecule <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)O</smiles> is (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione. It is a conjugate acid of (3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-). It is also related to or classified as beta-cyclopiazonic acid.