anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(C(C)(C)C)C(COC(=O)C(C)C)C OC(C(C)(C)C)C(COC(=O)C(C)C)C is A carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has the role of plant metabolite . It has the role of human urinary metabolite . Its functional parent is isobutyric acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as volatile organic compound .
The molecule [H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C [H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has the role of mycotoxin . It has the role of antineoplastic agent . It has the role of DNA synthesis inhibitor . It has the role of actin polymerisation inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as alkaloid  .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cytochalasin , organic heterotricyclic compound , cyclic ketone , gamma-lactam .
The molecule C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).
The molecule OC=1C(=CC=CC1)C(=O)C OC=1C(=CC=CC1)C(=O)C is A monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has the role of flavouring agent .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone .
The molecule C(=C(CCC=C(C)C)C)C=O C(=C(CCC=C(C)C)C)C=O is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has the role of insecticide . It has the role of metabolite . It has the role of flavouring agent . It has the role of fragrance . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It is also related to or classified as mixture .
The molecule C[NH+](CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.
The molecule OCCC(=C(CC)[H])[H] OCCC(=C(CC)[H])[H] is A primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1. It has the role of plant metabolite .  It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , alkenyl alcohol .
The molecule COC(=O)C(O)C(C(C)C)C(O)=O COC(=O)C(O)C(C(C)C)C(O)=O is A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. Its functional parent is succinic acid . It is a conjugate acid of 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester .
The molecule C(C(=N)C(=O)[O-])C(=O)[O-] is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-).
The molecule C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4 C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4 is A member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of antispasmodic drug .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as thiophenes , quinolizines .
The molecule CC(C=O)OC(=O)C is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine.
The molecule O=C(O)[C@H](C=C(CO)CCO)CC=C(C)C O=C(O)[C@H](C=C(CO)CCO)CC=C(C)C is Sterepinic acid A. It is also related to or classified as medium-chain fatty acid  .
The molecule FC(F)(C(=O)NCC(O)=O)F FC(F)(C(=O)NCC(O)=O)F is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid.  It is also related to or classified as N-acylglycine  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as trifluoroacetamide .
The molecule C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide.
The molecule COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O is (S)-6-O-methylnorlaudanosoline. Its functional parent is (S)-norlaudanosoline . It is also related to or classified as aromatic ether .
The molecule CCOP(=O)OCC CCOP(=O)OCC is A phosphonic ester that is the diethyl ester of phosphonic acid. It is also related to or classified as phosphonic ester .
The molecule [H]C(CCCCCCCCCCCCCCC=C)=O [H]C(CCCCCCCCCCCCCCC=C)=O is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde .
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE.
The molecule COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .      It is also related to or classified as anthracycline  . It is also related to or classified as p-quinones , deoxy hexoside , aminoglycoside , anthracycline antibiotic , monosaccharide derivative .
The molecule N[SiH3] N[SiH3] is an N-silyl compound that is silane in which a hydrogen is substituted by an amino group. It is also related to or classified as N-silyl compound .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
The molecule CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O is A tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has the role of plant metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic diterpenoid .
The molecule [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .
The molecule O1C2=C(C=C(O)C3=C2[C@H]4O[C@H](C=C[C@H]4CC3)C)C=CC1(C)C O1C2=C(C=C(O)C3=C2[C@H]4O[C@H](C=C[C@H]4CC3)C)C=CC1(C)C is (+)-euroticin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
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)CC(C4=CC=CC=C4)O)O is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-).
The molecule CCC(N)=O CCC(N)=O is A  monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. Its functional parent is propionic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as monocarboxylic acid amide  .
The molecule [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-Glcp (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .
The molecule C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)O)O)O)O)O is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.
The molecule O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)CO)C O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)CO)C is Talapolyester D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .
The molecule [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O is A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , pyridine alkaloid , organic heteropentacyclic compound , macrocyclic lactone , dihydroagarofuran sesquiterpenoid .
The molecule Nc1cccc2c(N)cccc12 Nc1cccc2c(N)cccc12 is A naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has the role of carcinogenic agent . It is also related to or classified as naphthalenediamine .
The molecule C[C@@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate.
The molecule CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).
The molecule OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .
The molecule CC(=O)C1CCCCNC1=O is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.
The molecule CCCCCCCCCCC[C@H](O)CC(=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 CCCCCCCCCCC[C@H](O)CC(=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 long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxytetradecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is myristoyl-CoA . Its functional parent is (S)-3-hydroxytetradecanoic acid . It is a conjugate acid of (S)-3-hydroxytetradecanoyl-CoA(4-) . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA  .
The molecule C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O is A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is also related to or classified as steroid phosphate oxoanion .
The molecule O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as epoxide  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as triol , abietane diterpenoid .
The molecule CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose . It is also related to or classified as amino trisaccharide .
The molecule CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid.
The molecule CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of 8,9-EET(1-) . It is also related to or classified as EET .
The molecule CC(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](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1 CC(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](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1 is 4-hydroxyphenylacetyl-CoA. It has the role of mouse metabolite . Its functional parent is phenylacetyl-CoA . Its functional parent is 4-hydroxyphenylacetic acid . It is also related to or classified as phenylacetyl-CoAs .
The molecule COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of daunorubicin . It is also related to or classified as anthracycline cation .
The molecule C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O is A synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of glucocorticoid receptor agonist . It has the role of anti-inflammatory agent . Its functional parent is prednisolone . It is a conjugate acid of prednisolone phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , steroid phosphate .
The molecule C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.
The molecule S1C(=N[C@@H](C1)C(=O)O)C(=O)C=2C3=C(C=CC=C3)NC2 S1C(=N[C@@H](C1)C(=O)O)C(=O)C=2C3=C(C=CC=C3)NC2 is Indolokine A4. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule S1C=NC=C1C(N)=O S1C=NC=C1C(N)=O is A 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 1,3-thiazoles .
The molecule [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside .
The molecule [Ni++].[O-]S([O-])(=O)=O [Ni++].[O-]S([O-])(=O)=O is A metal sulfate having nickel(2+) as the metal ion. It has the role of allergen . It is also related to or classified as metal sulfate .
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone.