anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule C1=CC=C2C(=C1)C(=C(N2)O)C[C@@H](C(=O)O)N is an optically active form of 2-hydroxytryptophan having L-configuration. It is a 2-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.
The molecule 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 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 is N-[(3R,9S,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]-4-methoxybenzenesulfonamide. 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](O[C@@H]([C@H]1O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid.
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C is ergosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ergosteryl ester  .
The molecule [H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 [H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 is A tricyclic diterpenoid with formula C22H34O4. It is produced by the bird's nest fungus Cyathus earlei. It has the role of anti-inflammatory agent . It has the role of fungal metabolite . Its functional parent is cyathatriol . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  . It is also related to or classified as polycyclic olefin , carbotricyclic compound , tricyclic diterpenoid .
The molecule [H]C12CCC3([H])C4([H])CCC([H])(C(C)CCC(=O)O)C4(C)C(OS(=O)(=O)O)CC3([H])C2(C)CCC(O)C1 [H]C12CCC3([H])C4([H])CCC([H])(C(C)CCC(=O)O)C4(C)C(OS(=O)(=O)O)CC3([H])C2(C)CCC(O)C1 is deoxycholic acid 12-sulfate. It is also related to or classified as steroid sulfate , bile acid .
The molecule 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)CN(C)CC5CC5 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)CN(C)CC5CC5 is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5.[Br-] is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+).
The molecule CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4 CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4 is (6S,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is a partially-defined glycan, an amino disaccharide, a member of acetamides and a galactosamine oligosaccharide.
The molecule O=C1NC2=C(N=C3C=CC=CN32)C=4C=CC=C(O)C14 O=C1NC2=C(N=C3C=CC=CN32)C=4C=CC=C(O)C14 is 6-Hydroxy-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as organic heterotetracyclic compound .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC is 1-(4-fluorophenyl)-3-[(3S,9S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)O is a very long-chain omega-6 fatty acid that is octatriacontanoic acid having four double bonds located at positions 23, 26, 29 and 32 (the 23Z,26Z,29Z,32Z-isomer). It is an omega-6 fatty acid and an octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoate.
The molecule C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H] C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H] is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is 5alpha-androstane-3beta,17alpha-diol . It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate anion . It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate(2-) . It is also related to or classified as androstane sulfate .
The molecule C[N+](C)(C)CC(=O)CC(=O)O is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.
The molecule O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O is (9S,10S,11R,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)N)C(=O)[O-] is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion.
The molecule C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has a role as an algal metabolite, a biomarker, a plant metabolite, an animal metabolite and a marine metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a campesterol.
The molecule C1(=CC(=CC2=C1C(=CC(O2)=O)[O-])O)C C1(=CC(=CC2=C1C(=CC(O2)=O)[O-])O)C is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is also related to or classified as organic anion .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GlcpNAc-(1->4)-D-Galp.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[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)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C is 1-[(3R,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-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[N+]1(CCCCC1)C.[Cl-] is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.
The molecule O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O is (9S,10S,11S,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC is 1-[(3S,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-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1COCOC1 C1COCOC1 is 1,3-dioxane. It is also related to or classified as dioxane  . It is also related to or classified as cyclic acetal .
The molecule CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-)  .
The molecule O=C(OC1=C(C(=O)C2=CC=C(C(=C2Cl)CN3N=C(OC3=O)C)S(=O)(=O)C)C(=NN1C)C4CC4)C5=C(Cl)N(N=C5C)C O=C(OC1=C(C(=O)C2=CC=C(C(=C2Cl)CN3N=C(OC3=O)C)S(=O)(=O)C)C(=NN1C)C4CC4)C5=C(Cl)N(N=C5C)C is A carboxylic ester resulting from the formal condensation of the carboxy group of 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid with the hydroxy group of 3-{2-chloro-3-[(3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)carbonyl]-6-(methylsulfonyl)benzyl}-5-methyl-1,3,4-oxadiazol-2(3H)-one. It is a herbicide developed by Shandong Binnong Technology Co. Ltd. It has the role of herbicide .  It is also related to or classified as carboxylic ester  . It is also related to or classified as sulfone  . It is also related to or classified as pyrazoles , 1,3,4-oxadiazoles , cyclopropanes , aromatic ketone , monochlorobenzenes .
The molecule CCCCCC/C=C\\CCCCCCCCC(=O)[O-] is a monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a (10Z)-heptadecenoic acid.
The molecule 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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule CC1=CC=C(CC1)C(=C)C is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)CO)O)O)O)O)O)O)O is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule [H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC [H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC is episteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is episterol . It is also related to or classified as episterol ester  .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](CN=[N+]=[N-])O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](CN=[N+]=[N-])O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is an amino hexasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl, alpha-D-galactosyl, 6-azido-beta-D-galactosyl and (at the reducing end) beta-D-glucose residues linked sequentially (1->2), (1->3), (1->3), (1->4) and (1->4). An azido-globo H analogue, it can be conjugated to the diphtheria toxoid cross-reactive material CRM197 for vaccination with C34 adjuvant in mice. It is also related to or classified as amino hexasaccharide .
The molecule CN(CCCOc1ccc(Cl)cc1Cl)CC#C CN(CCCOc1ccc(Cl)cc1Cl)CC#C is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has the role of antidepressant . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It is also related to or classified as dichlorobenzene  .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as aromatic ether , tertiary amino compound .
The molecule 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)CN(C)S(=O)(=O)C4=CN(C=N4)C 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)CN(C)S(=O)(=O)C4=CN(C=N4)C is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-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 C[C@H](CCC[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C[C@H](CCC[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
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)S(=O)(=O)C3=CC=C(C=C3)C 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)C is N-[[(3R,9R,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]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=CC1=CC=C(C=C1)O is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene.
The molecule C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H] C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H] is A steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .
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)CC4=CC=CC=C4)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-CoA(4-).
The molecule [H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 [H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 is A tricyclic diterpenoid with formula C20H32O3. It is produced by the bird's nest fungus Cyathus earlei. It has the role of fungal metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as triol , polycyclic olefin , carbotricyclic compound , tricyclic diterpenoid .
The molecule [C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N [C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N is A C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of drug metabolite . It is also related to or classified as nitrile  . It is also related to or classified as aromatic amine , C-nucleoside , pyrrolotriazine .
The molecule C1=CC(=CC=C1/C=C/CCC(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 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
The molecule C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C1=NC2=C(N1)C(=O)NC(=N2)N is a 2-aminopurine carrying a 6-oxo substituent. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase, an oxopurine and a member of 2-aminopurines. It derives from a hydride of a 9H-purine.
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)S(=O)(=O)C3=CC=CC=C3 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=CC=C3 is N-[[(3R,9S,10R)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co] is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-).
The molecule C1=CC=C(C=C1)C(=O)O is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.
The molecule CC(=CCC1=C(C=CC(=C1OC)C2COC3C=C(C=C(C3C2=O)O)O)O)C is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.
The molecule C[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-] C[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-] is (R)-N-acetyl-S-methyl-L-cysteine sulfoxide(1-). It is also related to or classified as sulfoxide  . It is also related to or classified as alpha-amino-acid anion .
The molecule C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C(=O)[O-])C(=O)[O-] is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A25. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A25.