anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5 C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5 is (6R,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12 [H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12 is chlorprothixene. It has the role of non-narcotic analgesic . It has the role of sedative . It has the role of dopaminergic antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It has the role of first generation antipsychotic . It is also related to or classified as organochlorine compound  . It is also related to or classified as thioxanthenes , tertiary amino compound .
The molecule C(CCCCCN=C(N)N)CCCCN=C(N)N is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.
The molecule c1cc2nccn2cn1 c1cc2nccn2cn1 is imidazo[1,2-c]pyrimidine. It is also related to or classified as mancude organic heterobicyclic parent , imidazopyrimidine , polycyclic heteroarene .
The molecule O(C=1C=2C(C[NH3+])=CNC2C=CC1)C O(C=1C=2C(C[NH3+])=CNC2C=CC1)C is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has the role of Arabidopsis thaliana metabolite . It is a conjugate acid of 4-methoxy-3-indolylmethylamine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.
The molecule CCCCCC/C=C/CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA.
The molecule COc1cc(CC=C)cc(C)c1O COc1cc(CC=C)cc(C)c1O is A phenylpropanoid consisting of eugenol having a methyl substituent at the 6-position. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .
The molecule CC(=O)NC1=CC=CC=C1OS(=O)(=O)O is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).
The molecule CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.
The molecule O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C is Polyporusterone D. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H] C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H] is A deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is also related to or classified as alanine  . It is also related to or classified as deuterated compound .
The molecule C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as apo carotenoid sesquiterpenoid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-] CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-] is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule CCOC(C)C(=O)C(O)O CCOC(C)C(=O)C(O)O is A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has the role of antiinfective agent .  It is also related to or classified as aldehyde hydrate  . It is also related to or classified as butanone .
The molecule CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5 CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5 is 4-morpholinecarboxylic acid [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] ester. It is also related to or classified as pyranopyrazole , ring assembly .
The molecule CCCCCCCC/C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,5E)-tetradecadienoyl-CoA.
The molecule C(C([O-])=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O C(C([O-])=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O is A docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule CC#CC(N1CC[C@@](C1)([H])N2C=3C(=C(N)N=CN3)N(C4=CC=C(C=C4)OC5=CC=CC=C5)C2=O)=O CC#CC(N1CC[C@@](C1)([H])N2C=3C(=C(N)N=CN3)N(C4=CC=C(C=C4)OC5=CC=CC=C5)C2=O)=O is tirabrutinib is an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies. It is also related to or classified as organic molecular entity .
The molecule [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C is A 17alpha-hydroxy steroid that is 3alpha-hydroxy-5beta-pregnan-20-one carrying an additional hydroxy group at position 17alpha. It has the role of human urinary metabolite .   It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , corticosteroid hormone , 20-oxo steroid .
The molecule C[O] C[O] is an  organic radical derived from  methanol. Its functional parent is methanol . It is also related to or classified as organic radical .
The molecule O=C1C(C(=O)CC(C1)O)=C(O)CCC O=C1C(C(=O)CC(C1)O)=C(O)CCC is Ab-5046-A. It is also related to or classified as enol  . It is also related to or classified as enone  .
The molecule C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as 2-methylbut-2-enoyl-CoA(4-)  .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-] is a hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid.
The molecule [O-]C(=O)C(CCCC(C)C)C [O-]C(=O)C(CCCC(C)C)C is A methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .
The molecule [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-] [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-] is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule CC(C)C(=C)C/C=C(/C)\\C=O is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer).
The molecule C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate .
The molecule CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).
The molecule O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C is Gibberellin A101. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)CC5)C=C4)O O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)CC5)C=C4)O is Coumabiocin C.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5 C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5 is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)CC(=O)CC(=O)O is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).
The molecule O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1 O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1 is bMS 753 is an isotype-selective retinoic acid receptor alpha (RARalpha) agonist. It is also related to or classified as organic molecular entity .
The molecule C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C is dicarboxylate anion of biliverdin; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is prostaglandin F2alpha-CoA(4-). It is also related to or classified as acyl-CoA(4-)  . It is also related to or classified as organic molecular entity .
The molecule CON1C=C(C=2C1=CC=CC2)CN=C=S CON1C=C(C=2C1=CC=CC2)CN=C=S is A member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has the role of Arabidopsis thaliana metabolite .  It is also related to or classified as isothiocyanate  . It is also related to or classified as indoles .
The molecule C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1 C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1 is A docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .
The molecule CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a methyl ester.
The molecule [H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1 [H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1 is A phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It is also related to or classified as phosphinic acids , L-proline derivative .
The molecule [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively. It has the role of plant metabolite . It is a conjugate acid of loganate . It is also related to or classified as glucoside , cyclopentapyran , alpha,beta-unsaturated monocarboxylic acid .
The molecule CCC(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 CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is A short chain fatty acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .
The molecule O=C1C=2C(O[C@H]([C@@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC O=C1C=2C(O[C@H]([C@@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC is (2S,3S)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O=C(O)/C=C/C1=CC=C(OCC=C=C)C=C1 O=C(O)/C=C/C1=CC=C(OCC=C=C)C=C1 is But-2,3-dienyl ether of p-hydroxycinnamic acid. It is also related to or classified as cinnamic acids .
The molecule CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.
The molecule C1[C@@H]2[C@@H](C2[NH3+])CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a trovafloxacin.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is 2-methylstearoyl-CoA(4-). Its functional parent is 2-methyloctadecanoate . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule CCCCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-CoA(4-).
The molecule CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O is A polymyxin having a 6-methylheptanoyl group at the amino terminus. It is also related to or classified as polymyxin .
The molecule OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O is A docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17.  An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid , epoxy fatty acid .
The molecule [NH3+]C1(CC1)C([O-])=O [NH3+]C1(CC1)C([O-])=O is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of 1-aminocyclopropanecarboxylate . It is also related to or classified as amino-acid zwitterion .
The molecule O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H] O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H] is Gibberellin A38. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.
The molecule CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O is a maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has a role as a phenothiazine antipsychotic drug. It contains an acetophenazine.
The molecule O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O is 5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .
The molecule [O-]C(C(CCCCCCCCCCCCCCCC)C)=O [O-]C(C(CCCCCCCCCCCCCCCC)C)=O is A 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as fatty acid anion 19:0  . It is also related to or classified as 2-methyl fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  .