anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O [H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O is JBIR-85. It has the role of metabolite . It is also related to or classified as anthraquinone .
The molecule COc1cc(\C=C\C(O)=O)ccc1O COc1cc(\C=C\C(O)=O)ccc1O is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has the role of antioxidant . It has the role of MALDI matrix material . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . It is a conjugate acid of trans-ferulate . It is also related to or classified as ferulic acid  .
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)CC3=CC=C(C=C3)OC 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)CC3=CC=C(C=C3)OC is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.[Fe] is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.
The molecule OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid anion .
The molecule [H][C@]12O[C@H](C\C=C/C=C/[C@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\1)C[C@@H](O)[C@H]2O [H][C@]12O[C@H](C\C=C/C=C/[C@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\1)C[C@@H](O)[C@H]2O is 13,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule CC1=CCC(CC1)C(C)C is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
The molecule C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1 C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1 is A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is all-trans-retinol .  It is also related to or classified as retinoid  . It is also related to or classified as vitamin A .
The molecule [H][C@]12CCC[C@@H](C)OC(=O)\C=C/C=C/C[C@H](O)\C=C\C=C/C[C@H](O)C[C@@H](O)\C=C\[C@]1([H])O2 [H][C@]12CCC[C@@H](C)OC(=O)\C=C/C=C/C[C@H](O)\C=C\C=C/C[C@H](O)C[C@@H](O)\C=C\[C@]1([H])O2 is 18,19-Epoxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule [H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O [H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is also related to or classified as tricarboxylic acid anion .
The molecule CCCC[C@H](C)/C=C(\\C)/C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)O is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O is conjugate base of D-ribosylnicotinic acid. It has the role of human metabolite . It is also related to or classified as ammonium betaine .
The molecule [H][C@]12C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\[C@]([H])(O1)[C@@H]2O [H][C@]12C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\[C@]([H])(O1)[C@@H]2O is 15,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)[O-])O)O)N is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate.
The molecule [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1 [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1 is trigochinin E. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=NC=C4 is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines.
The molecule [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1 [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1 is trigochinin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 is conjugate base of o-orsellinate depside. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C1=CC=C(C=C1)C(=O)N2C=NC(=C2N)C#N is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole.
The molecule O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7C[C@H]8C(C7=C2)=CC(OC8(C)C)(C)C O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7C[C@H]8C(C7=C2)=CC(OC8(C)C)(C)C is Shearinine I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C [H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C is sandaracopimaradiene-1alpha,9alpha-diol. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as tricyclic diterpenoid .
The molecule C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
The molecule C=CCN=C=S is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152℃, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.
The molecule [H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C [H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C is 1,2-dihydroheudelotinol. It has the role of metabolite . It is also related to or classified as hydroxytoluene  .
The molecule O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O is Inosamycin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule C(C(=O)O)N(CC(=O)O)CC(=O)O.[Fe] is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+).
The molecule N[C@@H](CC(Cl)=C)C(O)=O N[C@@H](CC(Cl)=C)C(O)=O is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. Its functional parent is pent-4-enoic acid . It is a conjugate acid of L-2-amino-4-chloropent-4-enoate . It is also related to or classified as organochlorine compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule [H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO [H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO is 18-hydroxymanool. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O is the x-ref from CHEBI:132253 to MetaCyc CPD-17068 is wrong. It is also related to or classified as cyclic tetrapyrrole anion .
The molecule C[C@H](CC[C@@H](C(C)(C)O)O)[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 an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule [H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C [H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C is 3,4-seco-sonderianol. It has the role of metabolite . It is also related to or classified as tetralins .
The molecule C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
The molecule CC(\C=C/C(O)=O)=C\C(O)=O CC(\C=C/C(O)=O)=C\C(O)=O is A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. Its functional parent is cis,cis-muconic acid . It is also related to or classified as polyunsaturated dicarboxylic acid .
The molecule [H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\C=C(/C)C(O)C(=O)C=C(C)C [H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\C=C(/C)C(O)C(=O)C=C(C)C is trigohetone, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2 N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2 is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has the role of antioxidant . It has the role of anticonvulsant . It has the role of signalling molecule . It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor . It has the role of anti-inflammatory agent . It has the role of capsaicin receptor antagonist . It has the role of human metabolite . Its functional parent is arachidonic acid . It is also related to or classified as N-acylserotonin  . It is also related to or classified as phenols  .
The molecule CCCCCC/C=C/C(C)O is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol.
The molecule [H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C [H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C is trigoheteric acid methyl ester, (rel)-. It has the role of metabolite . It is also related to or classified as tetralins .
The molecule CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).
The molecule [H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 [H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 is trigoheterin E, (rel)-. It has the role of metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .    It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , organic heterohexacyclic compound , beta-hydroxy ketone .
The molecule O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O is Inosamycin B. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule C1=C(OC(=C1)O)C(=O)O is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid.
The molecule O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4N)O)CN)[C@@H](N)C[C@H]([C@@H]3O)O)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]([C@H]1CO)O O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4N)O)CN)[C@@H](N)C[C@H]([C@@H]3O)O)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]([C@H]1CO)O is Inosamycin D. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule [H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C [H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C is trigoheterin D, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCCCCCCCC\C=C\C(O)=O CCCCCCCCCCC\C=C\C(O)=O is A 2-tetradecenoic acid having trans-configuration. It is also related to or classified as 2-tetradecenoic acid  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\CC(C(CCCC(=O)O)O)O is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite.
The molecule C1=C[Se]C=C1 is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule [H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1 [H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1 is trigoheterin C, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule O=C1N(O)[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C O=C1N(O)[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)N is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide.
The molecule C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O is A heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has the role of bacterial metabolite . It is a conjugate acid of 12,18-didecarboxysiroheme(6-) . It is also related to or classified as heme  .
The molecule [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O is trigoheterin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O is conjugate base of gibberellin A1. It has the role of human metabolite . It is also related to or classified as gibberellin carboxylic acid anion .
The molecule COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles.
The molecule [Cl-].CC([NH3+])COc1c(C)cccc1C [Cl-].CC([NH3+])COc1c(C)cccc1C is A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .
The molecule CC1=C2C(=C(NC2=CC=C1)C(=O)O)C is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.
The molecule CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid.
The molecule [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O is trigoheterin A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is A GDP-mannose in which the mannose fragment has D-configuration. It is a conjugate acid of GDP-D-mannose(2-) . It is also related to or classified as GDP-mannose .
The molecule CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O is A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia galeata metabolite . It is a conjugate acid of arachidonate .  It is also related to or classified as icosa-5,8,11,14-tetraenoic acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as omega-6 fatty acid .
The molecule C[C@@H](C(=O)[O-])OP(=O)([O-])[O-] is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is a conjugate base of a 2-phospho-L-lactic acid.
The molecule [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1 [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1 is mauritine A. It has the role of metabolite . It is also related to or classified as cyclic peptide .