mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C</smiles> is A deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxytalose.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C1C[C@@]23C[C@H]1CC[C@]3([C@@]4(C[C@@H](C[C@@]([C@]4([C@@H]2C(=O)O)[H])(C)C(O)=O)O)C)[H]</smiles> is A C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position. It has the role of plant metabolite. Its functional parent is gibberellin A12.  It is also related to or classified as secondary alcohol . It is also related to or classified as C20-gibberellin, dicarboxylic acid, olefinic compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C=C4)CO</smiles> is Gossypetin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@@H]1OCC(CCNC2=C3N=CN([C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C3=NC=N2)C)CO)O)O</smiles> is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as N-glycosyldihydrozeatin.
The molecule <smiles>CC(C)C(C(C[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
The molecule <smiles>CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cucurbitacin.
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)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10S)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Heptatriacontanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4.O.Cl</smiles> is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.
The molecule <smiles>OC(=O)CCC1NC(=O)NC1=O</smiles> is A imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is hydantoin. It is a conjugate acid of hydantoin-5-propionate. It is also related to or classified as imidazolidine-2,4-dione, monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N</smiles> is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C\\C=C(\\CC/C=C(/CCC=C(C)C)\\C)/C)/C)/C)C</smiles> is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.
The molecule <smiles>C1(NC(C(N1)CCC(=O)[O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of mouse metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C=CCSC[C@@H](C(=O)O)N</smiles> is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4OC5OC(O)C(O)C(O)C5O)C)C(=O)C3C=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)C7OC(C(O)C(O)C7O)CO</smiles> is Hexandraside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-12-[(2S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C</smiles> is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide.
The molecule <smiles>N=1C=2C(N(C1)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NCCC(CO)C)N=CN2</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as N-glycosyldihydrozeatin.
The molecule <smiles>CC(=CCC1=C2C=C(C=C(C2=C(C3=C1C[C@]([C@@H](C3=O)OC(=O)C)(C/C(=C/C(=O)C)/O)O)O)O)O)C</smiles> is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a docosatrienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.
The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O</smiles> is A  monocarboxylic acid anion that is the conjugate base of desmethylnaproxen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-]</smiles> is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP.
The molecule <smiles>[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cucurbitacin.
The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O</smiles> is A member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has the role of drug metabolite. It has the role of environmental contaminant. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of desmethylnaproxen(1-). It is also related to or classified as monocarboxylic acid, naphthols.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C</smiles> is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a member of isoquinolines, an aromatic ether and a N-acylglycine.
The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])[H])[H]</smiles> is A brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has the role of plant metabolite. Its functional parent is castasterone. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid, steroid saponin.
The molecule <smiles>CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C</smiles> is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound.
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,9S,10S)-12-[(2S)-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>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hentriacontanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O</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 a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>C[C@H](C(=O)OC)O</smiles> is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate.
The molecule <smiles>CC[C@@](C)(O)[C@@H](O)C(O)=O</smiles> is (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid. Its functional parent is valeric acid. It is a conjugate acid of (2R,3R)-2,3-dihydroxy-3-methylpentanoate. It is also related to or classified as dihydroxy monocarboxylic acid.
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)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@@H]4[C@@H](CC(O[C@@H]4[C@@H](CO)O)(C(=O)O)O)O)[C@H](CO)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C</smiles> is Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(CCCC=N1)C(O)=O</smiles> is the (S)-enantiomer of 1-piperideine-6-carboxylic acid. It is a conjugate acid of (S)-1-piperideine-6-carboxylate. It is also related to or classified as 1-piperideine-6-carboxylic acid .
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C</smiles> is a cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has a role as a fluorescent dye. It is a tertiary amine, a member of quinolines, a member of benzothiazoles and a cyanine dye.
The molecule <smiles>C1(NC(C(CC1)[NH3+])=O)=O</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of pyroglutamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C(=C\\N)\\C(=O)[O-]</smiles> is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid.
The molecule <smiles>Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O</smiles> is 6-Bromo-5E,9Z,13Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Quercetin 7-(6''-galloylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1CCCC(=O)N1</smiles> is A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is also related to or classified as dicarboximide . It is also related to or classified as piperidones.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an alpha-D-GalpA-(1->4)-D-GalpA(2-) in which both galacturonate units have alpha-D configuration. It is also related to or classified as alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-) .
The molecule <smiles>S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O</smiles> is [5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(OC)=C(OC)C4O)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 7-O-Methyltectorigenin 4'-O-gentiobioside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C1(NC(C(CC1)N)=O)=O</smiles> is A dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. Its functional parent is piperidine-2,6-dione. It is also related to or classified as dicarboximide . It is also related to or classified as piperidones, primary amino compound.
The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).
The molecule <smiles>C(NC(=N)NC)CC[C@@H](C(=O)O)N</smiles> is A L-arginine derivative with a N(omega)-methyl substituent. It is a conjugate acid of N(omega)-methyl-L-argininate. It is also related to or classified as guanidines, non-proteinogenic L-alpha-amino acid, L-arginine derivative.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has the role of human metabolite. Its functional parent is pristanic acid. It is a conjugate acid of pristanoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as multi-methyl-branched fatty acyl-CoA.
The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> is A brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has the role of plant metabolite. Its functional parent is brassinolide. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, steroid saponin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid.
The molecule <smiles>OC(=O)C#C</smiles> is A terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has the role of xenobiotic metabolite. It is a conjugate acid of propynoate.   It is also related to or classified as short-chain fatty acid . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid, monounsaturated fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Ceroplastic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O</smiles> is a docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a protectin D1. It is a conjugate acid of a 22-hydroxyprotectin D1(1-).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS([O-])(=O)=O)C)[H])C)[H])C</smiles> is A 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is also related to or classified as 5alpha-pregnane-3,20beta-diol disulfate anion.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.