mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC</smiles> is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-hydroxycoronaridine(1+).
The molecule <smiles>COc1cc2C[C@@H](C)[C@H](C)[C@@H](c3ccc(O[C@H](C)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)c2cc1O</smiles> is A  neolignan isolated from the barks of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as neolignan.
The molecule <smiles>NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O</smiles> is 5,12-dihydroxanthommatin. It is a conjugate acid of 5,12-dihydroxanthommatin(1-). It is also related to or classified as xanthommatins.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C</smiles> is a steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a monocarboxylic acid, a steroid acid, a pentacyclic triterpenoid, a 3beta-hydroxy steroid, a 3beta-sterol, a member of phytosterols and a member of cyclopropanes. It is a conjugate acid of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate.
The molecule <smiles>CCC(C(=O)NCC1=CC=CC=C1)OC2=CC(=C(C=C2)F)C(F)(F)F</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobenzenes and a member of (trifluoromethyl)benzenes. It derives from a benzylamine.
The molecule <smiles>C1C[C@@](C(=O)N[C@@H]1C(=O)O)(CN)O</smiles> is a delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has a role as a bacterial metabolite. It is a delta-lactam, a N-acyl-L-alpha-amino acid and an amino alcohol. It derives from a L-pipecolic acid.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)O2)C(C)(C)O</smiles> is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a diol, a bridged compound, an oxacycle, a tertiary alcohol and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of beta-D-galactopyranose and D-galactitol joined in sequence by a (1->6) glycosidic bond. Its functional parent is galactitol. Its functional parent is beta-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is A  neolignan isolated from the barks of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as neolignan.
The molecule <smiles>C(C(C(=O)[O-])O)OP(=O)(O)[O-]</smiles> is a phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a phosphoglycerate and a 3-phosphoglycerate. It is a conjugate base of a 3-phosphoglyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-).
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylmannose consisting of a beta-D-galactopyranose residue and a D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is D-mannopyranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-).
The molecule <smiles>CC/C=C\\C/C=C\\CCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-pentadecadienoyl-CoA.
The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is a L-alpha-amino acid zwitterion and an aromatic L-alpha-amino acid zwitterion. It is a tautomer of a L-6'-bromotryptophan.
The molecule <smiles>Oc1ccc2nc(Cl)ccc2c1</smiles> is A monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is also related to or classified as organochlorine compound . It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O</smiles> is a member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a sucrose and a L-arabinopyranose.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is A neolignan isolated from the bark of Machilus robusta. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as neolignan, dimethoxybenzene.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is an organosulfonate oxoanion, an indolium ion and a cyanine dye.
The molecule <smiles>C[N+](C)(C)C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. It is an amino-acid betaine, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
The molecule <smiles>Clc1ccc2cc(OCc3ccccc3)ccc2n1</smiles> is 6-(benzyloxy)-2-chloroquinoline.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide (an undecasaccharide derivative) comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->3) an alpha-sialyl-(2->6)- beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[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)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)[C@@H]1CC[C@H](C)[C@@]11CC=C(C)C(=O)C1</smiles> is (-)-Acorenone. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC=C2</smiles> is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl</smiles> is an organoammonium salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-).
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->2)-D-Glcp .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having sebacoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C</smiles> is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
The molecule <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)C(=C(C)C)C1=O</smiles> is (-)-Isoshyobunone. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is 5,6,7,8-tetrahydrobiopterin. It has the role of coenzyme. It has the role of prosthetic group. It has the role of nutraceutical. It has the role of human metabolite.  It is also related to or classified as diol . It is also related to or classified as biopterins, tetrahydropterin.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has a role as a plant metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-galacturonate(3-).
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O.[O-]Cl(=O)(=O)=O</smiles> is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).
The molecule <smiles>CC(C(=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 a member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain. It has a role as a human metabolite. It derives from a methylmalonic acid. It is a conjugate acid of a methylmalonyl-CoA(5-).
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC(=O)[O-])N</smiles> is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-aspartyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-aspartyl)-2-naphthylamine.
The molecule <smiles>C1C2=CC=CC=C2C(=O)O1</smiles> is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(=C)CC1=O</smiles> is (+)-Preisocalamenediol. It has the role of metabolite. It is also related to or classified as germacrane sesquiterpenoid.
The molecule <smiles>CCCCCC(=O)/C=C/CO</smiles> is a medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has a role as a mouse metabolite. It is a medium-chain primary fatty alcohol, an enone and a primary allylic alcohol.
The molecule <smiles>C(C(=O)[O-])[NH2+]CP(=O)(O)[O-]</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a glyphosate. It is a conjugate acid of a glyphosate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.
The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)O)C)([C@@H](C)Cl)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a diol, an enone, an organic heterobicyclic compound, a tertiary amino compound, an organochlorine compound, a pyrrolizine alkaloid and a macrocyclic lactone.
The molecule <smiles>CCO[C@@H](CC1=CC=C(C=C1)O)C2=CC(=C(C(=C2)OC)O)O</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to  alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has the role of antidepressant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of immunomodulator. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is kaempferol.  It is also related to or classified as alpha-L-rhamnoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as polyphenol, dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol. It is also related to or classified as 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid . It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonol.
The molecule <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is 4'-Hydroxy-3,5,8,3'-tetramethoxy-7-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(C)=C)C1=O</smiles> is (+)-Shyobunone. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O)O</smiles> is a galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer). It has a role as a plant metabolite. It derives from a L-galactonic acid.
The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is 5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5,6,7,8-tetrahydromethanopterin(3-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 3'-MANT-GDP.
The molecule <smiles>COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O</smiles> is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])OP(=O)([O-])[O-]</smiles> is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is a conjugate base of an erythro-5-phosphonooxy-L-lysine.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is henicosan-1-ol substituted by a methyl group at position 20. It derives from a henicosan-1-ol. It derives from a hydride of a henicosane.
The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> is Transilitin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C</smiles> is (+)-Dioxosarcoguaiacol, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)C1)O/C(/[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)=C/3\[C@@H]4C(C)(C)[C@H](CC3)C4</smiles> is A monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has the role of plant metabolite. Its functional parent is beta-pinene. It is also related to or classified as disaccharide derivative, monoterpene glycoside.
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](O2)[C@@H](CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactofuranose and a N-acetyl-D-glucosamine.
The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1C[C@@H]([C@@H]2C6=CC7=C(C=C6)C=CN=C7)O)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.
The molecule <smiles>C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C(=CC=C4)O</smiles> is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 23, 26, 29, 32 and 35 (the 23Z,26Z,29Z,32Z,35Z-isomer). It is an omega-3 fatty acid and an octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate.
The molecule <smiles>C1CNc2ncncc2N1</smiles> is 5,6,7,8-tetrahydropteridine. It has the role of cofactor. It has the role of Escherichia coli metabolite. It is also related to or classified as pteridines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[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)CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)NC(=O)C)O)O)O</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 an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.