mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> is A natural product found in Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>[H]C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>CC1=CC=CC(O)C1(O)C(O)=O</smiles> is A cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate. It is also related to or classified as cyclohexadienecarboxylic acid.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). Its functional parent is 5-hydroxypentanoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C(=C\\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C</smiles> is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is also related to or classified as aldooctose phosphate.
The molecule <smiles>[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> is the tetracation of LoLo-1 dye. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>Oc1cc(O)c2c(O)cccc2c1</smiles> is A naphthalenetriol that is naphthalene substituted by hydroxy groups at positions 1, 3 and 8. It is also related to or classified as naphthalenetriol.
The molecule <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). Its functional parent is 5-oxopentanoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C[N+](C)(CCCS(=O)(=O)[O-])CCO</smiles> is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@]3([C@@]1(O)[C@H](O[C@@H](C3)CC(=O)OC)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C</smiles> is Strepoxepinmycin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C1(C)CO1</smiles> is an epoxide that is oxirane substituted by a methyl group at position 2. Its functional parent is oxirane. It is also related to or classified as epoxide .
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite. Its functional parent is 23-hydroxyursolic acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[K+]</smiles> is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has the role of herbicide. It has the role of agrochemical. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is also related to or classified as organic potassium salt.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)O)O)CO)O</smiles> is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine.
The molecule <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)C2=C1</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>OC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)CO</smiles> is A monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. Its functional parent is D-galactopyranose. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A mycolic acid having hydroxy, ester and olefin functions in the side-chain. It is also related to or classified as mycolic acid.
The molecule <smiles>CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O</smiles> is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is also related to or classified as aldooctose phosphate.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C=12[C@@]3([C@H]4N(CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is A monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)[O-])CO)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[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)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide, (1->3)-alpha-D-mannooligosaccharide derivative.
The molecule <smiles>CCC1OC(=O)C(O)=C1C</smiles> is 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone. It has the role of metabolite. It is also related to or classified as butenolide .
The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of akuammicine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose that is the 6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl] derivative of D-glucopyranose. Its functional parent is D-glucopyranose. It is also related to or classified as 6-O-acyl-D-glucose.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.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 double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].
The molecule <smiles>CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O</smiles> is A disaccharide derivative consisting of 4-O-acetyl-2-O-methyl-alpha-L-fucose having a 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexosyl residue attached at the 3-position. It is also related to or classified as disaccharide derivative.
The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H](N)[C@H](O)c1cccc(O)c1</smiles> is A member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A  sympathomimetic agent, it is used in the treatment of hypotension. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as phenylethanolamines.
The molecule <smiles>[Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has the role of fluorescent probe. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)CO)P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is also related to or classified as adenosine 3'-phosphate, guanosine 5'-phosphate.
The molecule <smiles>COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O</smiles> is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](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](O)[C@@H]1O</smiles> is A linear tetrasaccharide composed of four D-mannose units, joined by alpha-linkages. It is also related to or classified as mannotetraose.
The molecule <smiles>NCCCN</smiles> is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has the role of reagent. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has the role of plant metabolite. Its functional parent is beta-amyrin. It is also related to or classified as primary alcohol . It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)COP(=O)([O-])[O-])P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> is A dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)(C(=O)[O-])[O-].[Na+].[Na+]</smiles> is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-).
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> is A glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has the role of plant metabolite. Its functional parent is 3',4',5,7-tetrahydroxy-3-methoxyflavone. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphoethanolamine. Its functional parent is 5-hydroxypentanoate. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone.
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope.
The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonin  attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphoethanolamine. Its functional parent is 5-oxopentanoate. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . 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](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO</smiles> is A trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has the role of antigen. It is also related to or classified as amino trisaccharide.
The molecule <smiles>Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1</smiles> is A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of GABA modulator. It is also related to or classified as triazolobenzodiazepine, triazoles.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>OC(=O)C1=CNC(=O)CC1</smiles> is 1,4,5,6-tetrahydro-6-oxonicotinic acid. Its functional parent is nicotinic acid. It is a conjugate acid of 1,4,5,6-tetrahydro-6-oxonicotinate. It is also related to or classified as 4-oxo monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H]C(N)=O</smiles> is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has the role of solvent. Its functional parent is formic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as formamides, one-carbon compound.
The molecule <smiles>COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. Its functional parent is beta-D-glucose. It is also related to or classified as monosaccharide derivative.