anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid.
The molecule CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic terpene ketone , abietane diterpenoid .
The molecule CCN(CC)CCNC(=O)c1ccc(cc1)N=O CCN(CC)CCNC(=O)c1ccc(cc1)N=O is A benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is also related to or classified as benzamides , nitroso compound .
The molecule C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 is A sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is also related to or classified as cyclohexadiene  . It is also related to or classified as sesquarterpene .
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C is Gitingensine. It has the role of metabolite . It is also related to or classified as steroid  .
The molecule C(CN)CNCCSP(=O)(O)O is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine.
The molecule CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .
The molecule CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 is A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has the role of anti-arrhythmia drug . It is also related to or classified as acetamides , benzamides .
The molecule C[S+](C)CC[C@@H](C(=O)O)N is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.
The molecule [H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C [H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .
The molecule CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.
The molecule C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4 is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC [H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC is 7alpha-Hydroxyparavallarine. It has the role of metabolite . It is also related to or classified as steroid lactone .
The molecule C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)[C@H](C)O is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC is 12beta-acetoxyhuratoxin. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCN(CC)CCNC(=O)c1ccc(NO)cc1 CCN(CC)CCNC(=O)c1ccc(NO)cc1 is A benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has the role of drug metabolite . It is also related to or classified as benzamides , hydroxylamines .
The molecule [H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C [H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C is A sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)O is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
The molecule CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC is Paravallarine. It has the role of metabolite . It is also related to or classified as steroid  .
The molecule C[C@H]([C@@H](C(=O)[O-])NC(=O)C)O is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-threonine.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC is kirkinine D. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC is A phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. Its functional parent is dodecanoic acid . It is also related to or classified as phosphatidylglycerol  . It is also related to or classified as dodecanoate ester  .
The molecule [H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C [H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C is A sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C [H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C is 3-epi-gitingensine. It has the role of metabolite . It is also related to or classified as steroid  .
The molecule C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+])CCO is conjugate base of 20-hydroxy-leukotriene E4. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene E4.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C is simplexin. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC is A phosphatidylglycerol in which the phosphatidyl acyl groups are both palmitoyl. Its functional parent is hexadecanoic acid . It is also related to or classified as phosphatidylglycerol  .
The molecule [H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C [H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C is A sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .
The molecule C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O is A 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  .
The molecule CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O is Steperoxide B. It has the role of metabolite . It is also related to or classified as cyclohexanones .
The molecule CC(CCCCCCC1C(O1)CCCCCCCC(=O)O)O is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-17-hydroxyoctadecanoate.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C is Gnidiglaucin. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC is A phosphatidylglycerol in which the phosphatidyl acyl groups are both linoleoyl. It is also related to or classified as phosphatidylglycerol  .
The molecule S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O is Luteolin 7-sulfate-3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O is A tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol . It is also related to or classified as tetrahydroxycyclohexanone .
The molecule C1=CC2=C(C=CNC2=O)C(=C1)O is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
The molecule CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O is Talaperoxide D. It has the role of metabolite . It is also related to or classified as cyclohexanones .
The molecule C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)C is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide).
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H] [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H] is Pimelotides B. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is also related to or classified as polyprenol phosphate anion , polyprenol diphosphate(3-) , all-trans-polyprenyl diphosphate(3-) .
The molecule OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. Its functional parent is beta-D-glucose 6-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O is Talaperoxide C. It has the role of metabolite . It is also related to or classified as cyclohexanones .
The molecule CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO is a HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of a 15(R)-HPETE(1-). It is an enantiomer of a 15(S)-HPETE.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H] [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H] is Pimelotide A. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule ClC(=O)c1ccccc1Cl ClC(=O)c1ccccc1Cl is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. Its functional parent is 2-chlorobenzoic acid . It is also related to or classified as acyl chloride , monochlorobenzenes .
The molecule COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone , carotenoid ether .
The molecule C(CS(=O)(=O)O)C(C(=O)O)N is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.
The molecule CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C is Talaperoxide B. It has the role of metabolite . It is also related to or classified as cyclohexanones .
The molecule C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O is a CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-mannose.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H] [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H] is Pimelotide D. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone , carotenoid ether .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is a derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion.
The molecule CC(NC(C(O)=O)CCSC)=O CC(NC(C(O)=O)CCSC)=O is A methionine derivative that is methionine in which one of the amine hydrogens is substituted by an acetyl group. It is a conjugate acid of N-acetylmethioninate .    It is also related to or classified as methyl sulfide  . It is also related to or classified as methionine derivative , monocarboxylic acid , N-acyl-amino acid .
The molecule CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C is Talaperoxide A. It has the role of metabolite . It is also related to or classified as cyclohexanones .
The molecule CC(C)(C)C1=CC=C(C=C1)O is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen.
The molecule [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H] [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H] is Pimelotide C. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C is A beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as beta-D-glucosiduronate  .
The molecule [NH3+]C(CC1CCC(O)C=C1)C([O-])=O [NH3+]C(CC1CCC(O)C=C1)C([O-])=O is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(CO)\C2=O)C3(C)C)[C@H]1O C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(CO)\C2=O)C3(C)C)[C@H]1O is A lathyrane diterpenoid isolated from the roots of  Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#18 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#18.
The molecule [H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C [H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C is wikstroelide E. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule ClC(=O)c1ccc(Cl)cc1 ClC(=O)c1ccc(Cl)cc1 is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. Its functional parent is 4-chlorobenzoic acid . It is also related to or classified as acyl chloride , monochlorobenzenes .
The molecule S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3 S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3 is 3-Hydroxyomeprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .
The molecule OC1CC=C(CC(=O)C([O-])=O)C=C1 OC1CC=C(CC(=O)C([O-])=O)C=C1 is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It derives from a delphinidin. It is a conjugate acid of a malvidin(1-).
The molecule C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent . It is also related to or classified as benzoate ester , lathyrane diterpenoid .
The molecule CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-] is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate.