anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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 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 CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O 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 C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O 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 C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-] 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 [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 [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 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 C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O 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 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 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 CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3 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 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] 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] 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 CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C 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 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 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 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 OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC is Hentriacontanoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O 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 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 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 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 C[C@H](C(=O)OC)O 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 CC[C@@](C)(O)[C@@H](O)C(O)=O CC[C@@](C)(O)[C@@H](O)C(O)=O 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 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 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 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 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 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 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 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 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 [H][C@]1(CCCC=N1)C(O)=O [H][C@]1(CCCC=N1)C(O)=O 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 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 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 C1(NC(C(CC1)[NH3+])=O)=O C1(NC(C(CC1)[NH3+])=O)=O 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 C(=C\\N)\\C(=O)[O-] 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 Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O is 6-Bromo-5E,9Z,13Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule 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 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 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 O=C1CCCC(=O)N1 O=C1CCCC(=O)N1 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 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 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 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 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 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 S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O 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 [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 [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 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 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 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 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 C1(NC(C(CC1)N)=O)=O C1(NC(C(CC1)N)=O)=O 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 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+] is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).
The molecule C(NC(=N)NC)CC[C@@H](C(=O)O)N C(NC(=N)NC)CC[C@@H](C(=O)O)N 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 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 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 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 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] 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] 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 CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-] 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 OC(=O)C#C OC(=O)C#C 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 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 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 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 OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC is Ceroplastic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule 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 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 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 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 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 CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-] 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.
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO is N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule 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 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 is A steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate anion . It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate(2-) . It is also related to or classified as steroid sulfate .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.
The molecule CN(C)CCN(C)CCN(C)C CN(C)CCN(C)CCN(C)C is pentamethyldiethylenetriamine. Its functional parent is diethylenetriamine . It is also related to or classified as polyazaalkane .
The molecule C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-] C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-] is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.
The molecule C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)O is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.
The molecule C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O is A member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has the role of animal metabolite . Its functional parent is Photinus luciferin . It is a conjugate acid of firefly D-sulfoluciferin(2-) .    It is also related to or classified as imidothioate  . It is also related to or classified as aryl sulfate , benzothiazoles , 1,3-thiazolemonocarboxylic acid .
The molecule C1=C(N(C=N1)P(=O)(O)O)C[C@@H](C(=O)O)N is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO is Cladrastin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C is brassinolide. It has the role of plant growth stimulator . It has the role of plant hormone .  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 , 23-hydroxy steroid .
The molecule C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.
The molecule C=CC=C C=CC=C is A  butadiene with unsaturation at positions 1 and 3. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as butadiene  .
The molecule CC(C)CCCC(C)CCCC(C)CCC(=O)C(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 CC(C)CCCC(C)CCCC(C)CCC(=O)C(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 is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has the role of human metabolite . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .