mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is isobutyric acid. Its functional parent is dodecanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.    It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone.
The molecule <smiles>CC(=O)O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as acetate ester . It is also related to or classified as diarylheptanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is A UDP-2-acetamido-2-deoxy-D-glucuronate(3-) having alpha-configuration at the anomeric centre. It is also related to or classified as UDP-2-acetamido-2-deoxy-D-glucuronate(3-) .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O</smiles> is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-).
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6' and a 3-methylbut-2-en-1-yl group at position 3'. It has a role as a plant metabolite. It is a member of chalcones and a 2-acyl-4-prenylphloroglucinol. It derives from a trans-chalcone. It is a conjugate acid of a desmethylxanthohumol(1-).
The molecule <smiles>NCCOC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C</smiles> is Quercetin 3-(2''-galloylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of  Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is decanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+).
The molecule <smiles>O[C@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3R- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>[Li+].[Li+].[O-]C([O-])=O</smiles> is lithium carbonate. It has the role of antimanic drug. It is also related to or classified as lithium salt, carbonate salt.
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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages.
The molecule <smiles>C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2</smiles> is the cationic form of 3,7-diaminophenothiazine. It has a role as a fluorochrome. It is an organic heterotricyclic compound and an organic cation.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O</smiles> is A glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate).  It is also related to or classified as octanoate ester . It is also related to or classified as glycerophosphoinositol phosphate.
The molecule <smiles>O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> is A ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. Its functional parent is D-ribose. It is a conjugate acid of D-ribose 1,5-bisphosphate(4-). It is also related to or classified as ribose bisphosphate.
The molecule <smiles>C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). Its functional parent is aniline. It is also related to or classified as dihydroxypyrrolidine.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a conjugate acid of beta-muricholate. It is also related to or classified as muricholic acids . It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as 6beta-hydroxy steroid.
The molecule <smiles>O[C@@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3S- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C</smiles> is A cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is also related to or classified as ergot alkaloid, organic cation.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-asparagine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</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 hexadecanoyl respectively. It derives from a hexadecanoic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is dodecanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of D-ribose 5-phosphate. It is a conjugate acid of aldehydo-D-ribose 5-phosphate(2-). It is also related to or classified as D-ribose 5-phosphate.
The molecule <smiles>O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C</smiles> is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is also related to or classified as ergot alkaloid.
The molecule <smiles>CN(C)C1=CC=CC=C1</smiles> is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It derives from a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate.
The molecule <smiles>C1=CC(=CC=C1OCC(CO)O)Cl</smiles> is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A  resin glycoside that is  the pentasaccharide derivative of  jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite. Its functional parent is dodecanoic acid. Its functional parent is trans-cinnamic acid. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is jalapinolic acid.     It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13</smiles> is A cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is also related to or classified as ergot alkaloid, organic cation.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])CO)O)O</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.
The molecule <smiles>C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O</smiles> is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.
The molecule <smiles>CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O</smiles> is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavone, extended flavonoid, pyranochromane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid.
The molecule <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> is A cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of dihydrochanoclavine-I aldehyde. It is also related to or classified as ergot alkaloid, organic cation, ammonium ion derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is a conjugate base of a 7-methylguanosine 5'-diphosphate.
The molecule <smiles>CCC(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has the role of human metabolite. Its functional parent is valeric acid. It is a conjugate acid of 3-methyl-2-oxovalerate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as branched-chain keto acid.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 6'''-hydroxyneomycin C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-).
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)CO</smiles> is the D-stereoisomer of ribulose. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as ribulose .
The molecule <smiles>[23Na]</smiles> is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.
The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is kampanol A. It has the role of metabolite. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is tetradecanoic acid. It is a conjugate acid of N-myristoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> is A diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.