mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[K+]</smiles> is A monoatomic monocation obtained from potassium. It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as monoatomic monocation . It is also related to or classified as alkali metal cation, elemental potassium, monovalent inorganic cation.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C</smiles> is cholest-1,4-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@@H](CCl)C([O-])=O</smiles> is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=C(C(=C(C(=C(C(=O)[H])[H])[H])[H])[H])[H])[H]</smiles> is A polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is also related to or classified as medium-chain fatty aldehyde . It is also related to or classified as enal . It is also related to or classified as polyunsaturated fatty aldehyde.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C2=CC=CC=C2</smiles> is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is a conjugate base of a N-benzoyl-L-phenylalanine.
The molecule <smiles>CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1</smiles> is 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole. It has the role of fluorochrome. Its functional parent is pibenzimol. It is also related to or classified as bibenzimidazole, N-methylpiperazine.
The molecule <smiles>O=C(N1[C@@H](C\C(\C1)=C/C)CO)C2=CC(OC)=C(O)C=C2</smiles> is Barmumycin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It is also related to or classified as organic sodium salt.
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)CO[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)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->5), 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>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)OC</smiles> is a sesquiterpenoid that is the 7-O-methyl derivative of (+)-(7S)-sydonic acid. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a monohydroxybenzoic acid, a sesquiterpenoid and an ether. It derives from a (+)-(7S)-sydonic acid.
The molecule <smiles>CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C</smiles> is a sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene, a bridged compound, a carbobicyclic compound and a polycyclic olefin.
The molecule <smiles>O=C(CCCCCCCC(O)=O)CC</smiles> is 8-propionyl caprylic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[K+].CC([O-])=O</smiles> is A potassium salt comprising equal numbers of potassium and acetate ions. It has the role of food acidity regulator. It is also related to or classified as potassium salt.
The molecule <smiles>CC1CCC(C(C)C=O)C1C=O</smiles> is A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is also related to or classified as dialdehyde, iridoid monoterpenoid.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).
The molecule <smiles>C(O)(=O)CCCCCCC/C=C\C/C=C\CCCCCF</smiles> is 18-fluoro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid, fluoro fatty acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])O</smiles> is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is an enantiomer of a D-serine zwitterion. It is a tautomer of a L-serine.
The molecule <smiles>CC(CCNC(N)=[NH2+])C(=O)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>O=C1OC(O)(C(=O)CC2OC(CCCCC2)CCCCC)CC1</smiles> is Gloeosporone. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It is also related to or classified as organic sodium salt.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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)O)O)O)O)O)O)O</smiles> is A linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6). It is also related to or classified as octasaccharide.
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)OCC</smiles> is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a plant metabolite, a flavouring agent, a fragrance and a kairomone. It derives from a (2E,4E)-deca-2,4-dienoic acid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)([O-])[O-])O</smiles> is major structure at pH 7.3. Conjugate base of CHEBI:40113. It is an organic molecular entity and an organophosphate oxoanion.
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OCCCCCN</smiles> is A trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([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)O)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite. Its functional parent is deoxycholic acid. It is a conjugate acid of deoxycholic 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)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-).
The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 5alpha-pregnane. It is also related to or classified as C21-steroid . It is also related to or classified as pregnane .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)CCC1=C(N=C2C=C(NN2C1=O)C3=CC=C(C=C3)F)C</smiles> is 3-[2-(4-fluorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is A branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6),  with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose. It is also related to or classified as nonasaccharide.
The molecule <smiles>COC1=C2C(=C(C=C1O)[O-])C(=O)C=C(O2)C3=CC=CC=C3</smiles> is the flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin. Major structure at pH 7.3. It is a conjugate base of a wogonin.
The molecule <smiles>[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is triphosphate(5-). It has the role of human metabolite. It is also related to or classified as triphosphate ion, phosphorus oxoanion.
The molecule <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC</smiles> is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is also related to or classified as methyl ester . It is also related to or classified as carboxylic acid . It is also related to or classified as beta-substituted porphyrin.
The molecule <smiles>CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of prodrug. It has the role of sphingosine-1-phosphate receptor agonist. It has the role of CB1 receptor antagonist. It is also related to or classified as aminodiol, primary amino compound.
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)OCCCCCC(=O)OC)C)NC=O)O)O)NC=O</smiles> is a glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a disaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.
The molecule <smiles>COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> is A member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species.  It is also related to or classified as epoxide . It is also related to or classified as fatty acid methyl ester . It is also related to or classified as enoate ester . It is also related to or classified as juvenile hormone.
The molecule <smiles>C(CCCC(O)=O)CCCCCCCCC(C)=O</smiles> is 14-keto pentadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-oxo-fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-oxotetracosanoic acid. It is a conjugate acid of a 3-oxotetracosanoyl-CoA(4-).
The molecule <smiles>O1C(=CC=C1)[C@@H](OCCC2=CC=C(O)C=C2)CO</smiles> is Pichiafuran B. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>[H]C(C)=C([H])C(C)C(=O)OCC</smiles> is A fatty acid ethyl ester of 2-methyl-3-pentenoic acid. It has the role of flavouring agent. Its functional parent is 2-Methyl-3-pentenoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has the role of geroprotector. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It is also related to or classified as benzimidazoles, N-alkylpiperazine, diarylmethane.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is A mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue. It is also related to or classified as mannotetraose.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=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)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxytricosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>[C@H]1(OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(OP([O-])(=O)[O-])[O-]</smiles> is major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1</smiles> is A daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. Its functional parent is daphnane. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as epoxide . It is also related to or classified as ortho ester . It is also related to or classified as diterpene alkaloid.
The molecule <smiles>[Be++]</smiles> is beryllium(2+). It is also related to or classified as monoatomic dication . It is also related to or classified as beryllium cation, divalent metal cation.
The molecule <smiles>OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> is Watasenia luciferin. It has the role of luciferin. Its functional parent is Oplophorus luciferin. It is a conjugate acid of Watasenia luciferin(2-). It is also related to or classified as imidazopyrazine . It is also related to or classified as aryl sulfate.
The molecule <smiles>NC1=C(C(=NC(=N1)N)O)N</smiles> is A member of the class of aminopyrimidines that is 2,5,6-triaminopyrimidine carrying an additional hydroxy substituent at position 4. It has the role of antioxidant. It has the role of chromophore. It is also related to or classified as aminopyrimidine, hydroxypyrimidine.
The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C)C)/C</smiles> is a chondramide formally obtained from N-[(2S,4E,6R,7R)-7-hydroxy-2,4,6-trimethyloct-4-enoyl]-L-alanyl-Nalpha-methyl-D-tryptophanyl-beta-R-beta-tyrosine by intramolecular condensation of the alcoholic hydroxy group with the carboxy group of the beta-tyrosine residue. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl</smiles> is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> is Langkocycline A1.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>O(C=1C=C(CCC(OC(=O)CN)=O)C=CC1O)C</smiles> is Dihydroferuloylglycine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1C2=C(C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3)C(OC(=O)C)=CC(OC(=O)C)=C2OC</smiles> is 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O</smiles> is A mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue. It is also related to or classified as mannotetraose.
The molecule <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)[O-])C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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',3'-dipalmitoyl-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 2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component. It has a role as a metabolite. It derives from a cyanidin cation.