mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O</smiles> is a monosaccharide derivative that is eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a gallate ester, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
The molecule <smiles>O([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CCCCCN</smiles> is A glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid that is the acetyl derivative of chaetoglobosin A. It has been isolated from Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is an epoxide, a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>O(C(=O)[2H])[2H]</smiles> is formic acid-d2. It has the role of NMR solvent. It is also related to or classified as monocarboxylic acid, deuterated compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C1CO1</smiles> is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity.
The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6([C@H]4C2)CO[C@@](C5(C)C)(OC)CC6)O)C</smiles> is Yaminterritrem C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(C=CC2=C1C(=C(OC)C=C2O)C(=O)/C=C/C3=CC=CC=C3)(C)C</smiles> is Cedreprenone. It has the role of precocenes. It is also related to or classified as chromenes.
The molecule <smiles>[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C</smiles> is A farnesene that is 1,3,6,10-tetraene substituted by methyl groups at positions 3, 7 and 11 respectively. It is also related to or classified as farnesene.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is A stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has the role of antioxidant. It has the role of platelet aggregation inhibitor. It has the role of cyclooxygenase 2 inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as stilbenoid, resorcinols.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 6 and 15. It has a role as a metabolite. It derives from a prostaglandin F1alpha.
The molecule <smiles>NOP(O)(O)=O</smiles> is O-phosphonohydroxylamine. Its functional parent is hydroxylamine. It is also related to or classified as phosphoric acid derivative.
The molecule <smiles>[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O</smiles> is A carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has the role of antibacterial drug. It is also related to or classified as organic sulfide . It is also related to or classified as carbapenems . It is also related to or classified as pyrazolotriazole .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and valeroyl respectively. It derives from a hexadecanoic acid and a valeric acid.
The molecule <smiles>C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has the role of ryanodine receptor antagonist. It has the role of muscle relaxant. It has the role of neuroprotective agent. It is a conjugate acid of dantrolene(1-).  It is also related to or classified as hydrazone . It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> is A dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyocholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite. Its functional parent is hyocholic acid. It is a conjugate acid of hyocholic acid 24-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, O-acyl carbohydrate.
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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Se]C[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinate.
The molecule <smiles>O=C1OC(=O)CC(COCCC1CC(=O)OC)CC(=O)OC</smiles> is Mangrovlide A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC\C=C/CCCCCCCCCCCCCCCC(O)=O</smiles> is A 17-icosenoic acid in which the double bond adopts cis-configuration. It has the role of mammalian metabolite. It is also related to or classified as 17-icosenoic acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2S)-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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(CNC(CCCCCCCCCCCCCCC)=O)=CC=CC=C1</smiles> is A macamide resulting from the formal condensation of the carboxy group of hexadecanoic acid with benzylamine. A moderate inhibitor of fatty acid amide hydrolase. It has the role of neuroprotective agent. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It has the role of plant metabolite. Its functional parent is hexadecanoic acid. Its functional parent is benzylamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as macamide .
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-7alpha-hydroxykaur-16-en-19-oic acid.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC(C/C=C(\\C)/CO)C(=C)C)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C45 carotenoid and a primary allylic alcohol.
The molecule <smiles>COC1=CC(=CC=C1)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> is A member of the class of indole-3-acetic acids that is 1H-indol-3-ylacetic acid substituted by a 3-methoxyphenyl group at position 5. It is a synthetic auxin which binds to the modified TIR1 receptor protein. It has the role of synthetic auxin. It is also related to or classified as indole-3-acetic acids, monomethoxybenzene, monocarboxylic acid.
The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C(=O)[C@@H]1O</smiles> is A biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as ring assembly, biflavonoid.
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,9R,10S)-12-[(2S)-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>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite. Its functional parent is hyodeoxycholic acid. It is a conjugate acid of hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, O-acyl carbohydrate.
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)O)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.
The molecule <smiles>[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C</smiles> is A secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a  2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It is also related to or classified as secoiridoid glycoside, monosaccharide derivative.
The molecule <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 5beta-campestane. It is also related to or classified as campestane . It is also related to or classified as C28-steroid .
The molecule <smiles>CC1(C)C2CCC1(C)C(=O)C2</smiles> is A cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has the role of plant metabolite. It is also related to or classified as bornane monoterpenoid, cyclic monoterpene ketone.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)CO)C[C@H]%16O[C@@H]([C@H]([C@@H]%16O)O)OC[C@H]%17O[C@@H]([C@H]([C@@H]%17O)O)OC[C@H]%18OC([C@H]([C@@H]%18O)O)O</smiles> is an oligosaccharide (octadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of alpha-D-arabinofuranosyl-(1->3)-[alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).
The molecule <smiles>CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O</smiles> is an organic heterotricyclic compound that is 2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one substituted by 2-methylbenzyl and benzyl groups at positions 4 and 7, respectively. It is a selective antagonist of the dopamine receptor D2 and an allosteric agonist of mitochondrial protease caseinolytic protease P. It has the role of dopamine receptor D2 antagonist. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as organic heterotricyclic compound, toluenes, benzenes.
The molecule <smiles>C1CC(C(C=2[C@@]1([C@]3([C@](C(C2O)=O)([C@@]4([C@@](C(C3)=C)(C([C@](OC4=O)(C(OC)=O)C)=O)C)[H])C)O)C)(C)C)=O</smiles> is A tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has the role of toxin. It has the role of Aspergillus metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as enol .    It is also related to or classified as enone . It is also related to or classified as sesterterpenoid, cyclic terpene ketone, terpene lactone, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d34:1). It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>ClC(Cl)(F)F</smiles> is dichlorodifluoromethane. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .
The molecule <smiles>OC(=O)c1ccncc1</smiles> is A pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of isonicotinate. It is also related to or classified as pyridinemonocarboxylic acid.
The molecule <smiles>C=1C=CC(=CC1)[O]</smiles> is an organic radical generated from phenol. Its functional parent is phenol. It is also related to or classified as organic radical.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)[O-])O)O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.
The molecule <smiles>COP(=O)(OC)OC</smiles> is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C(C(=O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[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 hexasaccharide that is verbascose 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 verbascose. It is also related to or classified as hexasaccharide, raffinose family oligosaccharide.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO)C[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)OC[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)OC[C@H]%16OC([C@H]([C@@H]%16O)O)O</smiles> is an oligosaccharide (hexadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two linear sequences of five D-arabinofuranose residues, again all linked alpha(1->5). It has the role of epitope. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of 5-hydroxytryptophan. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a 5-hydroxytryptophan, a hydroxy-L-tryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 5-hydroxy-D-tryptophan. It is a tautomer of a 5-hydroxy-L-tryptophan zwitterion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide consisting of L-leucyl, L-glutaminyl and L-proline residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>O=C(NCCCCNCCCNC(=O)/C=C/C1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2</smiles> is caffeoylferuloylspermidine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)C(=O)Cc1cnc[nH]1</smiles> is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>CC(C)CC=O</smiles> is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of lithocholic acid 24-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, O-acyl carbohydrate.
The molecule <smiles>Cl[201Tl]</smiles> is ((201)Tl)thallium monochloride.  It is also related to or classified as thallium monochloride . It is also related to or classified as isotopically modified compound.
The molecule <smiles>C1([N-]C(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is also related to or classified as organic anion.
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@@]14C([C@]5(O)C[C@@H]6CCC[C@H](N6C[C@]5(C4)NC)C)(C)C</smiles> is Citrinadin B. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12</smiles> is D-lupinic acid. Its functional parent is D-alanine. It is also related to or classified as purines.
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, a prenyl group at position 2 and a geranyl group at position 4. Isolated from Cratoxylum cochinchinense, it exhibits cytotoxic and antioxidant activities. It has a role as an antioxidant, a NF-kappaB inhibitor, an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.