mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])[O-])[NH+](C)C</smiles> is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule <smiles>OC(=O)c1cc(O)cc(=O)c(O)c1</smiles> is A derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of stipitatate(2-). It is a conjugate acid of stipitatate(1-). It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate.
The molecule <smiles>OC(CC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> is 3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O</smiles> is D-arabinono-1,4-lactone. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is D-arabinonic acid. It is also related to or classified as arabinono-1,4-lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid.
The molecule <smiles>C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.
The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](/C(=C/C(=N1)C(=C2CC(=O)O)CCC(=O)O)/N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of a precorrin-6Y(6-).
The molecule <smiles>[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as quinolines, cyanine dye, ammonium salt, organic iodide salt, 1,3-benzoxazoles.
The molecule <smiles>C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-).
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an apigenin. It is a conjugate acid of an apigenin 7-O-beta-D-glucoside(1-). It is an enantiomer of an apigenin 7-O-beta-L-glucoside.
The molecule <smiles>O=C/1N[C@@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C\C)C)CC=3NC=NC3)[C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> is Sch 20562. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C\C(CC(O)=O)=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)N1C=NC2=C1N=CN=C2N</smiles> is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is coenzyme A. Its functional parent is (E)-3-methylglutaconic acid. It is a conjugate acid of trans-3-methylglutaconyl-CoA(5-). It is also related to or classified as glutaconyl-CoA.
The molecule <smiles>CSCCCN</smiles> is A derivative of propylamine having a methylmercapto group at the 3-position. Its functional parent is 3-aminopropane-1-thiol. Its functional parent is propylamine. It is also related to or classified as organic sulfide . It is also related to or classified as primary amino compound.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O</smiles> is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.
The molecule <smiles>O[Se](=O)(=O)[O-]</smiles> is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.
The molecule <smiles>CC(CCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate.
The molecule <smiles>OC(C1=C(O)C=C(OC)C=C1)C(O)=O</smiles> is 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has the role of fluorochrome. It is also related to or classified as organoammonium salt, organic heteroheptacyclic compound.
The molecule <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(=O)\C=C\[N+]([O-])=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. Its functional parent is acrylic acid. It is a conjugate acid of 3-nitroacrylate. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O</smiles> is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene.
The molecule <smiles>[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)[O-])O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate.
The molecule <smiles>CC1=CC(=C(C(=C1C(=O)O)[O-])C)O</smiles> is a dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 3-methylorsellinic acid.
The molecule <smiles>CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2</smiles> is 2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O</smiles> is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of aldehydo-D-arabinose 5-phosphate(2-). It is also related to or classified as D-arabinose 5-phosphate.
The molecule <smiles>CC(=O)C1=C(C=C(C(=C1OC)C2=C3C(=C(C=C2CO)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols.
The molecule <smiles>CCN(CCO)CCO</smiles> is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine.
The molecule <smiles>OCCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has the role of human metabolite. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1</smiles> is 5-chloromethylfluorescein diacetate. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as acetate ester .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a dipeptide composed of L-leucine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-threonine.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=C3[C@@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3R)-cis-epsilon-viniferin.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate of chenodeoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a taurochenodeoxycholate.
The molecule <smiles>OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1=CC=C(C(=C1)C=CC(=O)C2=CC=CN2)Cl</smiles> is 3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.
The molecule <smiles>O(C=1C(=C(O)C(OC)=C(OC)C1)C)C</smiles> is 2,3,5-trimethoxy-6-methylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3)C</smiles> is 5-[2-[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)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</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooleoyl-CoA.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)OC(=O)C)O</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]</smiles> is testololactone.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as seco-androstane, steroid lactone.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C</smiles> is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a kaempferol.
The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO</smiles> is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is an ergot alkaloid, a benzoindole, a secondary amino compound, a primary alcohol and an organic tricyclic compound. It is a conjugate base of a chanoclavine-I(1+).
The molecule <smiles>Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> is A stereoisomer of rosmarinate having (R)-configuration. It has the role of plant metabolite. It is also related to or classified as rosmarinate .
The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.
The molecule <smiles>[NH4+].[NH4+].OP([O-])([O-])=O</smiles> is an inorganic phosphate, being the diammonium salt of phosphoric acid. The commercially available fertilizer has an analysis of 18-46-0 (N-P2O5-K2O) and is marketed under the name diammonium phosphate or DAP. It has the role of fertilizer. It is also related to or classified as inorganic phosphate, ammonium salt.
The molecule <smiles>CCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyl-(2S)-hydroxyglycinate.
The molecule <smiles>[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O</smiles> is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has the role of fundamental metabolite. It is also related to or classified as aconitate(3-) .
The molecule <smiles>O=C1CCc2cccc3CCN1c23</smiles> is A pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has the role of melanin synthesis inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as pyrroloquinoline . It is also related to or classified as delta-lactam .
The molecule <smiles>C=CCCC#CCCCCCCCCCCC(=O)O</smiles> is a straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antimycobacterial drug. It is an acetylenic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F</smiles> is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas.