The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@H]6OC(=O)C[C@H]6O[C@@H]5C</smiles> <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@H]6OC(=O)C[C@H]6O[C@@H]5C</smiles> is Qinimycin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3S,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)O)C</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate.


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C(=CC=C6)Cl</smiles> is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is an organochlorine compound, an indolocarbazole and an organic heterohexacyclic compound.


The molecule <smiles>CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> <smiles>CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> is poststerone.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 6-oxo steroid , 20-oxo steroid .


The molecule <smiles>C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC</smiles> <smiles>C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of arachidonic acid with ammonia. It has the role of cannabinoid receptor agonist . Its functional parent is arachidonic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O</smiles> is A prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has the role of bronchoconstrictor agent . It has the role of vasoconstrictor agent . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is prostaglandin E2 . It is also related to or classified as diol  . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]([C@H](C(=O)[O-])O)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</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. Its functional parent is cholic acid . It is also related to or classified as trihydroxy-5beta-cholanic acid .


The molecule <smiles>O=C(O)C1=C(O)C=C(O)C=C1[C@@H](O)C(=O)C</smiles> <smiles>O=C(O)C1=C(O)C=C(O)C=C1[C@@H](O)C(=O)C</smiles> is C10 acid 2,4-dihydroxy-6-(1-hydroxyacetonyl) benzoic acid. It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34</smiles> <smiles>[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34</smiles> is ergotaman. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Brocazine F.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>[H]C(\C=C\C#CC#CC#CC#C)=C([H])C(O)CCCCC(O)=O</smiles> <smiles>[H]C(\C=C\C#CC#CC#CC#C)=C([H])C(O)CCCCC(O)=O</smiles> is A bacterial polyyne with four conjugated triple bonds. It is a natural product found in the carnation pathogenBurkholderia caryophylli with strong antibacterial activity. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is a conjugate base of a DSGEGDFLAEGGGVR.


The molecule <smiles>[Bi]</smiles> <smiles>[Bi]</smiles> is bismuth atom.  It is also related to or classified as pnictogen  . It is also related to or classified as post-transition metal atom .


The molecule <smiles>C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has the role of rat metabolite . Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is also related to or classified as HEPE .


The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4</smiles> <smiles>C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4</smiles> is N-cyclopentyl-2-[2-oxolanylmethyl-(1-oxo-2-thiophen-2-ylethyl)amino]-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc(CCc2ccc(O)cc2)cc(OC)c1O</smiles> <smiles>COc1cc(CCc2ccc(O)cc2)cc(OC)c1O</smiles> is A stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group.  It is also related to or classified as phenols  . It is also related to or classified as stilbenoid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has the role of human urinary metabolite . Its functional parent is hyocholic acid . It is a conjugate acid of hyocholate 6-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .


The molecule <smiles>C1[C@@H]([C@H](COC1(C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid.


The molecule <smiles>O=C(O)C=C(C=C(CCCCCC[C@H](O)[C@@H](C(=O)O)CO)C)C</smiles> <smiles>O=C(O)C=C(C=C(CCCCCC[C@H](O)[C@@H](C(=O)O)CO)C)C</smiles> is Fusaridioic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C</smiles> <smiles>CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C</smiles> is 3-methyl-N-[(4-methylphenyl)methyl]-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)[O-])C3=CC=C(C=C3)O)O)O</smiles> is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is a conjugate base of an atromentin.


The molecule <smiles>O1C=2C(\C=C\C(O)(C)C)=C(OC)C=CC2C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(\C=C\C(O)(C)C)=C(OC)C=CC2C(=O)C=C1C3=CC=CC=C3</smiles> is Lanceolatin A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N[13C](N)=O</smiles> <smiles>N[13C](N)=O</smiles> is A (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is also related to or classified as (13)C-modified compound , one-carbon compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-11-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid and an oscr#17.


The molecule <smiles>[K]</smiles> <smiles>[K]</smiles> is potassium atom. It has the role of macronutrient . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as alkali metal atom .


The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC</smiles> <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC</smiles> is any octadecatrienoic acid with three fully-conjugated double bonds at positions 9, 11 and 13. It is also related to or classified as conjugated linolenic acid .


The molecule <smiles>OCC#CCO</smiles> <smiles>OCC#CCO</smiles> is A butynediol that is but-2-yne substituted by hydroxy groups at positions 1 and 4. It is also related to or classified as butynediol .


The molecule <smiles>CCCCCCCC/C=C\\CC(=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 phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-3-oxotetradecenoyl-CoA.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>CC(C)C(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)C(=O)OP([O-])([O-])=O</smiles> is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1O[C@@]([C@H](O)CCCCCC)(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)C(=C1C)C(=O)OC</smiles> <smiles>O=C1O[C@@]([C@H](O)CCCCCC)(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)C(=C1C)C(=O)OC</smiles> is Sporochartine F. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCC[NH+]=C(N)N)C3=CNC4=CC=CC=C43)O</smiles> is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of a Cypridina luciferin.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A3. It is a gibberellin ester, a lactone, a methyl ester, a secondary alcohol, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A3.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has the role of ferroptosis inhibitor . It has the role of neuroprotective agent . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as tocotrienol  . It is also related to or classified as vitamin E .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has the role of biological pigment . It has the role of plant metabolite . Its functional parent is betanidin . It is also related to or classified as indoles , tetrahydropyridine , disaccharide derivative , olefinic compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has the role of human urinary metabolite . Its functional parent is hyodeoxycholic acid . It is a conjugate acid of hyodeoxycholate 6-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate.


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)OC7OC(C(OC8OC(C(O)C(C8)OC9OC(C(O)C(C9)OC)C)C)C(C7)O)C)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)OC7OC(C(OC8OC(C(O)C(C8)OC9OC(C(O)C(C9)OC)C)C)C(C7)O)C)C)C=C2</smiles> is Chattamycin B.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1ccc(cc1[Hg])S(N)(=O)=O</smiles> <smiles>Nc1ccc(cc1[Hg])S(N)(=O)=O</smiles> is 3-mercuri-4-aminobenzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as arylmercury compound .


The molecule <smiles>OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is prunasin. Its functional parent is mandelonitrile . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as nitrile  . It is also related to or classified as cyanogenic glycoside , monosaccharide derivative .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO</smiles> is A branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide .


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has a role as a human metabolite. It is a conjugate acid of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has a role as a plant metabolite, a human urinary metabolite and an environmental contaminant. It is a cholestanoid, a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1(=O)C=CC(C=C1)[NH3+]</smiles> <smiles>C1(=O)C=CC(C=C1)[NH3+]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as cyclohexadiene  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OC(=O)C(=O)Nc1ccc(cc1)C(O)=O</smiles> <smiles>OC(=O)C(=O)Nc1ccc(cc1)C(O)=O</smiles> is 4-(oxaloamino)benzoic acid. Its functional parent is 4-aminobenzoic acid . It is also related to or classified as (oxaloamino)benzoic acid .


The molecule <smiles>S([C@@]1(N(C(=O)[C@@](SC)(CO)NC1=O)C)CC2=CC=CC=C2)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@](SC)(CO)NC1=O)C)CC2=CC=CC=C2)C</smiles> is Bisdethiodi(methylthio)-1-demethylhyalodendrin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>[H]C(=O)\C=C\[C@H](O)CCCCC</smiles> <smiles>[H]C(=O)\C=C\[C@H](O)CCCCC</smiles> is the R stereoisomer of (E)-4-hydroxynon-2-enal. It is also related to or classified as (E)-4-hydroxynon-2-enal  .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)CO</smiles> is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.


The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the trianion of carbovir diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O</smiles> <smiles>CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O</smiles> is 3-acetoxymercuri-4-aminobenzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as arylmercury compound .


The molecule <smiles>O(C([H])([H])[H])[H]</smiles> <smiles>O(C([H])([H])[H])[H]</smiles> is methanol-d1. It has the role of NMR solvent .  It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , alkyl alcohol , one-carbon compound , deuterated compound .


The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(=C(OC)C=C2O)/C=C/C(C)=C)C3=CC=CC=C3</smiles> <smiles>O1[C@@H](CC(=O)C2=C1C(=C(OC)C=C2O)/C=C/C(C)=C)C3=CC=CC=C3</smiles> is Tephroleocarpin B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O[C@H]%16O[C@@H]([C@H]([C@@H]%16O[C@@H]%17O[C@@H]([C@H]([C@@H]%17O)O)CO)O)CO)CO[C@H]%18O[C@@H]([C@H]([C@@H]%18O[C@@H]%19O[C@@H]([C@H]([C@@H]%19O)O)CO)O)CO)C[C@H]%20O[C@@H]([C@H]([C@@H]%20O)O)OC[C@H]%21O[C@@H]([C@H]([C@@H]%21O)O)OC[C@H]%22OC([C@H]([C@@H]%22O)O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O[C@H]%16O[C@@H]([C@H]([C@@H]%16O[C@@H]%17O[C@@H]([C@H]([C@@H]%17O)O)CO)O)CO)CO[C@H]%18O[C@@H]([C@H]([C@@H]%18O[C@@H]%19O[C@@H]([C@H]([C@@H]%19O)O)CO)O)CO)C[C@H]%20O[C@@H]([C@H]([C@@H]%20O)O)OC[C@H]%21O[C@@H]([C@H]([C@@H]%21O)O)OC[C@H]%22OC([C@H]([C@@H]%22O)O)O</smiles> is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl. It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O</smiles> is a monosaccharide derivative that is eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a gallate ester, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.


The molecule <smiles>O([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CCCCCN</smiles> <smiles>O([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CCCCCN</smiles> is A glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid that is the acetyl derivative of chaetoglobosin A. It has been isolated from Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is an epoxide, a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>O(C(=O)[2H])[2H]</smiles> <smiles>O(C(=O)[2H])[2H]</smiles> is formic acid-d2. It has the role of NMR solvent . It is also related to or classified as monocarboxylic acid , deuterated compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCCCN</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C1CO1</smiles> is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity.


The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6([C@H]4C2)CO[C@@](C5(C)C)(OC)CC6)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6([C@H]4C2)CO[C@@](C5(C)C)(OC)CC6)O)C</smiles> is Yaminterritrem C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(C=CC2=C1C(=C(OC)C=C2O)C(=O)/C=C/C3=CC=CC=C3)(C)C</smiles> <smiles>O1C(C=CC2=C1C(=C(OC)C=C2O)C(=O)/C=C/C3=CC=CC=C3)(C)C</smiles> is Cedreprenone. It has the role of precocenes . It is also related to or classified as chromenes .


The molecule <smiles>[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C</smiles> is A farnesene that is 1,3,6,10-tetraene substituted by methyl groups at positions 3, 7 and 11 respectively. It is also related to or classified as farnesene .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is A stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has the role of antioxidant . It has the role of platelet aggregation inhibitor . It has the role of cyclooxygenase 2 inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of cardioprotective agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as stilbenoid , resorcinols .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 6 and 15. It has a role as a metabolite. It derives from a prostaglandin F1alpha.


The molecule <smiles>NOP(O)(O)=O</smiles> <smiles>NOP(O)(O)=O</smiles> is O-phosphonohydroxylamine. Its functional parent is hydroxylamine . It is also related to or classified as phosphoric acid derivative .


The molecule <smiles>[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O</smiles> <smiles>[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O</smiles> is A carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has the role of antibacterial drug . It is also related to or classified as organic sulfide  . It is also related to or classified as carbapenems  . It is also related to or classified as pyrazolotriazole  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and valeroyl respectively. It derives from a hexadecanoic acid and a valeric acid.


The molecule <smiles>C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> <smiles>C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has the role of ryanodine receptor antagonist . It has the role of muscle relaxant . It has the role of neuroprotective agent . It is a conjugate acid of dantrolene(1-) .  It is also related to or classified as hydrazone  . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> <smiles>[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> is A dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyocholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is hyocholic acid . It is a conjugate acid of hyocholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Se]C[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinate.


The molecule <smiles>O=C1OC(=O)CC(COCCC1CC(=O)OC)CC(=O)OC</smiles> <smiles>O=C1OC(=O)CC(COCCC1CC(=O)OC)CC(=O)OC</smiles> is Mangrovlide A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC\C=C/CCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CC\C=C/CCCCCCCCCCCCCCCC(O)=O</smiles> is A 17-icosenoic acid in which the double bond adopts cis-configuration. It has the role of mammalian metabolite . It is also related to or classified as 17-icosenoic acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(CNC(CCCCCCCCCCCCCCC)=O)=CC=CC=C1</smiles> <smiles>C1(CNC(CCCCCCCCCCCCCCC)=O)=CC=CC=C1</smiles> is A macamide resulting from the formal condensation of the carboxy group of hexadecanoic acid with benzylamine. A moderate inhibitor of fatty acid amide hydrolase. It has the role of neuroprotective agent . It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor . It has the role of plant metabolite . Its functional parent is hexadecanoic acid . Its functional parent is benzylamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as macamide  .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-7alpha-hydroxykaur-16-en-19-oic acid.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC(C/C=C(\\C)/CO)C(=C)C)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C45 carotenoid and a primary allylic alcohol.


The molecule <smiles>COC1=CC(=CC=C1)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> <smiles>COC1=CC(=CC=C1)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> is A member of the class of indole-3-acetic acids that is 1H-indol-3-ylacetic acid substituted by a 3-methoxyphenyl group at position 5. It is a synthetic auxin which binds to the modified TIR1 receptor protein. It has the role of synthetic auxin . It is also related to or classified as indole-3-acetic acids , monomethoxybenzene , monocarboxylic acid .


The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C(=O)[C@@H]1O</smiles> <smiles>COc1ccc(cc1O)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C(=O)[C@@H]1O</smiles> is A biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as ring assembly , biflavonoid .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is hyodeoxycholic acid . It is a conjugate acid of hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.


The molecule <smiles>[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C</smiles> <smiles>[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C</smiles> is A secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a  2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It is also related to or classified as secoiridoid glycoside , monosaccharide derivative .


The molecule <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 5beta-campestane. It is also related to or classified as campestane  . It is also related to or classified as C28-steroid  .


The molecule <smiles>CC1(C)C2CCC1(C)C(=O)C2</smiles> <smiles>CC1(C)C2CCC1(C)C(=O)C2</smiles> is A cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has the role of plant metabolite . It is also related to or classified as bornane monoterpenoid , cyclic monoterpene ketone .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)CO)C[C@H]%16O[C@@H]([C@H]([C@@H]%16O)O)OC[C@H]%17O[C@@H]([C@H]([C@@H]%17O)O)OC[C@H]%18OC([C@H]([C@@H]%18O)O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)CO)C[C@H]%16O[C@@H]([C@H]([C@@H]%16O)O)OC[C@H]%17O[C@@H]([C@H]([C@@H]%17O)O)OC[C@H]%18OC([C@H]([C@@H]%18O)O)O</smiles> is an oligosaccharide (octadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of alpha-D-arabinofuranosyl-(1->3)-[alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl. It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).


The molecule <smiles>CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O</smiles> <smiles>CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O</smiles> is an organic heterotricyclic compound that is 2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one substituted by 2-methylbenzyl and benzyl groups at positions 4 and 7, respectively. It is a selective antagonist of the dopamine receptor D2 and an allosteric agonist of mitochondrial protease caseinolytic protease P. It has the role of dopamine receptor D2 antagonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as organic heterotricyclic compound , toluenes , benzenes .


The molecule <smiles>C1CC(C(C=2[C@@]1([C@]3([C@](C(C2O)=O)([C@@]4([C@@](C(C3)=C)(C([C@](OC4=O)(C(OC)=O)C)=O)C)[H])C)O)C)(C)C)=O</smiles> <smiles>C1CC(C(C=2[C@@]1([C@]3([C@](C(C2O)=O)([C@@]4([C@@](C(C3)=C)(C([C@](OC4=O)(C(OC)=O)C)=O)C)[H])C)O)C)(C)C)=O</smiles> is A tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has the role of toxin . It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as enol  .    It is also related to or classified as enone  . It is also related to or classified as sesterterpenoid , cyclic terpene ketone , terpene lactone , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d34:1). It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>ClC(Cl)(F)F</smiles> <smiles>ClC(Cl)(F)F</smiles> is dichlorodifluoromethane. It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>OC(=O)c1ccncc1</smiles> <smiles>OC(=O)c1ccncc1</smiles> is A pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of isonicotinate . It is also related to or classified as pyridinemonocarboxylic acid .


The molecule <smiles>C=1C=CC(=CC1)[O]</smiles> <smiles>C=1C=CC(=CC1)[O]</smiles> is an organic radical generated from phenol. Its functional parent is phenol . It is also related to or classified as organic radical .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)[O-])O)O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.


The molecule <smiles>COP(=O)(OC)OC</smiles> is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C(C(=O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C(C(=O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. Its functional parent is verbascose . It is also related to or classified as hexasaccharide , raffinose family oligosaccharide .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO)C[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)OC[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)OC[C@H]%16OC([C@H]([C@@H]%16O)O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO)C[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)OC[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)OC[C@H]%16OC([C@H]([C@@H]%16O)O)O</smiles> is an oligosaccharide (hexadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two linear sequences of five D-arabinofuranose residues, again all linked alpha(1->5). It has the role of epitope . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of 5-hydroxytryptophan. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a 5-hydroxytryptophan, a hydroxy-L-tryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 5-hydroxy-D-tryptophan. It is a tautomer of a 5-hydroxy-L-tryptophan zwitterion.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide consisting of L-leucyl, L-glutaminyl and L-proline residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>O=C(NCCCCNCCCNC(=O)/C=C/C1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2</smiles> <smiles>O=C(NCCCCNCCCNC(=O)/C=C/C1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2</smiles> is caffeoylferuloylspermidine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)C(=O)Cc1cnc[nH]1</smiles> <smiles>[O-]C(=O)C(=O)Cc1cnc[nH]1</smiles> is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CC(C)CC=O</smiles> is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of lithocholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>Cl[201Tl]</smiles> <smiles>Cl[201Tl]</smiles> is ((201)Tl)thallium monochloride.  It is also related to or classified as thallium monochloride  . It is also related to or classified as isotopically modified compound .


The molecule <smiles>C1([N-]C(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> <smiles>C1([N-]C(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is also related to or classified as organic anion .


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@@]14C([C@]5(O)C[C@@H]6CCC[C@H](N6C[C@]5(C4)NC)C)(C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@@]14C([C@]5(O)C[C@@H]6CCC[C@H](N6C[C@]5(C4)NC)C)(C)C</smiles> is Citrinadin B. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12</smiles> is D-lupinic acid. Its functional parent is D-alanine . It is also related to or classified as purines .


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, a prenyl group at position 2 and a geranyl group at position 4. Isolated from Cratoxylum cochinchinense, it exhibits cytotoxic and antioxidant activities. It has a role as an antioxidant, a NF-kappaB inhibitor, an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>[K+]</smiles> <smiles>[K+]</smiles> is A monoatomic monocation obtained from potassium. It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as monoatomic monocation  . It is also related to or classified as alkali metal cation , elemental potassium , monovalent inorganic cation .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C</smiles> is cholest-1,4-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@@H](CCl)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCl)C([O-])=O</smiles> is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=C(C(=C(C(=C(C(=O)[H])[H])[H])[H])[H])[H])[H]</smiles> <smiles>CC(=C(C(=C(C(=C(C(=O)[H])[H])[H])[H])[H])[H])[H]</smiles> is A polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as enal  . It is also related to or classified as polyunsaturated fatty aldehyde .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C2=CC=CC=C2</smiles> is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is a conjugate base of a N-benzoyl-L-phenylalanine.


The molecule <smiles>CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1</smiles> <smiles>CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1</smiles> is 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole. It has the role of fluorochrome . Its functional parent is pibenzimol . It is also related to or classified as bibenzimidazole , N-methylpiperazine .


The molecule <smiles>O=C(N1[C@@H](C\C(\C1)=C/C)CO)C2=CC(OC)=C(O)C=C2</smiles> <smiles>O=C(N1[C@@H](C\C(\C1)=C/C)CO)C2=CC(OC)=C(O)C=C2</smiles> is Barmumycin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It is also related to or classified as organic sodium salt .


The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)OC</smiles> is a sesquiterpenoid that is the 7-O-methyl derivative of (+)-(7S)-sydonic acid. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a monohydroxybenzoic acid, a sesquiterpenoid and an ether. It derives from a (+)-(7S)-sydonic acid.


The molecule <smiles>CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C</smiles> is a sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene, a bridged compound, a carbobicyclic compound and a polycyclic olefin.


The molecule <smiles>O=C(CCCCCCCC(O)=O)CC</smiles> <smiles>O=C(CCCCCCCC(O)=O)CC</smiles> is 8-propionyl caprylic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[K+].CC([O-])=O</smiles> <smiles>[K+].CC([O-])=O</smiles> is A potassium salt comprising equal numbers of potassium and acetate ions. It has the role of food acidity regulator . It is also related to or classified as potassium salt .


The molecule <smiles>CC1CCC(C(C)C=O)C1C=O</smiles> <smiles>CC1CCC(C(C)C=O)C1C=O</smiles> is A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is also related to or classified as dialdehyde , iridoid monoterpenoid .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).


The molecule <smiles>C(O)(=O)CCCCCCC/C=C\C/C=C\CCCCCF</smiles> <smiles>C(O)(=O)CCCCCCC/C=C\C/C=C\CCCCCF</smiles> is 18-fluoro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid , fluoro fatty acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])O</smiles> is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is an enantiomer of a D-serine zwitterion. It is a tautomer of a L-serine.


The molecule <smiles>CC(CCNC(N)=[NH2+])C(=O)C([O-])=O</smiles> <smiles>CC(CCNC(N)=[NH2+])C(=O)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>O=C1OC(O)(C(=O)CC2OC(CCCCC2)CCCCC)CC1</smiles> <smiles>O=C1OC(O)(C(=O)CC2OC(CCCCC2)CCCCC)CC1</smiles> is Gloeosporone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It is also related to or classified as organic sodium salt .


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O)O)O)O)O</smiles> is A linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6). It is also related to or classified as octasaccharide .


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)OCC</smiles> is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a plant metabolite, a flavouring agent, a fragrance and a kairomone. It derives from a (2E,4E)-deca-2,4-dienoic acid.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)([O-])[O-])O</smiles> is major structure at pH 7.3. Conjugate base of CHEBI:40113. It is an organic molecular entity and an organophosphate oxoanion.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O)O)O)O)O)OCCCCCN</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O)O)O)O)O)OCCCCCN</smiles> is A trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is deoxycholic acid . It is a conjugate acid of deoxycholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-).


The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 5alpha-pregnane. It is also related to or classified as C21-steroid  . It is also related to or classified as pregnane  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)CCC1=C(N=C2C=C(NN2C1=O)C3=CC=C(C=C3)F)C</smiles> <smiles>CCOC(=O)CCC1=C(N=C2C=C(NN2C1=O)C3=CC=C(C=C3)F)C</smiles> is 3-[2-(4-fluorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is A branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6),  with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose. It is also related to or classified as nonasaccharide .


The molecule <smiles>COC1=C2C(=C(C=C1O)[O-])C(=O)C=C(O2)C3=CC=CC=C3</smiles> is the flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin. Major structure at pH 7.3. It is a conjugate base of a wogonin.


The molecule <smiles>[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is triphosphate(5-). It has the role of human metabolite . It is also related to or classified as triphosphate ion , phosphorus oxoanion .


The molecule <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC</smiles> <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC</smiles> is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as carboxylic acid  . It is also related to or classified as beta-substituted porphyrin .


The molecule <smiles>CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> <smiles>CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of prodrug . It has the role of sphingosine-1-phosphate receptor agonist . It has the role of CB1 receptor antagonist . It is also related to or classified as aminodiol , primary amino compound .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OCCCCCC(=O)OC)C)NC=O)O)O)NC=O</smiles> is a glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a disaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.


The molecule <smiles>COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> <smiles>COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> is A member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species.  It is also related to or classified as epoxide  . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as enoate ester  . It is also related to or classified as juvenile hormone .


The molecule <smiles>C(CCCC(O)=O)CCCCCCCCC(C)=O</smiles> <smiles>C(CCCC(O)=O)CCCCCCCCC(C)=O</smiles> is 14-keto pentadecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-oxo-fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-oxotetracosanoic acid. It is a conjugate acid of a 3-oxotetracosanoyl-CoA(4-).


The molecule <smiles>O1C(=CC=C1)[C@@H](OCCC2=CC=C(O)C=C2)CO</smiles> <smiles>O1C(=CC=C1)[C@@H](OCCC2=CC=C(O)C=C2)CO</smiles> is Pichiafuran B. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>[H]C(C)=C([H])C(C)C(=O)OCC</smiles> <smiles>[H]C(C)=C([H])C(C)C(=O)OCC</smiles> is A fatty acid ethyl ester of 2-methyl-3-pentenoic acid. It has the role of flavouring agent . Its functional parent is 2-Methyl-3-pentenoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>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)C(=O)C3=CC=CC=C3</smiles> <smiles>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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has the role of geroprotector . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It is also related to or classified as benzimidazoles , N-alkylpiperazine , diarylmethane .


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is A mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue. It is also related to or classified as mannotetraose .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside.


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/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)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA.


The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxytricosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>[C@H]1(OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(OP([O-])(=O)[O-])[O-]</smiles> <smiles>[C@H]1(OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(OP([O-])(=O)[O-])[O-]</smiles> is major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1</smiles> is A daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. Its functional parent is daphnane . It is also related to or classified as tertiary alpha-hydroxy ketone  .  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 diterpene alkaloid .


The molecule <smiles>[Be++]</smiles> <smiles>[Be++]</smiles> is beryllium(2+). It is also related to or classified as monoatomic dication  . It is also related to or classified as beryllium cation , divalent metal cation .


The molecule <smiles>OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> <smiles>OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> is Watasenia luciferin. It has the role of luciferin . Its functional parent is Oplophorus luciferin . It is a conjugate acid of Watasenia luciferin(2-) . It is also related to or classified as imidazopyrazine  . It is also related to or classified as aryl sulfate .


The molecule <smiles>NC1=C(C(=NC(=N1)N)O)N</smiles> <smiles>NC1=C(C(=NC(=N1)N)O)N</smiles> is A member of the class of aminopyrimidines that is 2,5,6-triaminopyrimidine carrying an additional hydroxy substituent at position 4. It has the role of antioxidant . It has the role of chromophore . It is also related to or classified as aminopyrimidine , hydroxypyrimidine .


The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C)C)/C</smiles> is a chondramide formally obtained from N-[(2S,4E,6R,7R)-7-hydroxy-2,4,6-trimethyloct-4-enoyl]-L-alanyl-Nalpha-methyl-D-tryptophanyl-beta-R-beta-tyrosine by intramolecular condensation of the alcoholic hydroxy group with the carboxy group of the beta-tyrosine residue. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl</smiles> is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> is Langkocycline A1.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>O(C=1C=C(CCC(OC(=O)CN)=O)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCC(OC(=O)CN)=O)C=CC1O)C</smiles> is Dihydroferuloylglycine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C2=C(C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3)C(OC(=O)C)=CC(OC(=O)C)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3)C(OC(=O)C)=CC(OC(=O)C)=C2OC</smiles> is 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O</smiles> is A mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue. It is also related to or classified as mannotetraose .


The molecule <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)[O-])C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> <smiles>C1([C@@](C(=C(C(=C1C)[O-])C(=O)[O-])C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)[O-])CO)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component. It has a role as a metabolite. It derives from a cyanidin cation.


The molecule <smiles>C(O)(=O)CCCCCCCCCF</smiles> <smiles>C(O)(=O)CCCCCCCCCF</smiles> is 10-fluoro-capric acid. It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as fluoro fatty acid .


The molecule <smiles>[C@H]1([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)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCCCCN</smiles> <smiles>[C@H]1([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)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCCCCN</smiles> is A branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CC(=O)\C=C\C1C(C)=CCCC1(C)C</smiles> <smiles>CC(=O)\C=C\C1C(C)=CCCC1(C)C</smiles> is alpha-ionone. It is also related to or classified as ionone  . It is also related to or classified as enone  . It is also related to or classified as methyl ketone .


The molecule <smiles>N(CCOP([O-])(=O)[O-])C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> <smiles>N(CCOP([O-])(=O)[O-])C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is N-arachidonoylethanolamine phosphate(2-). Its functional parent is anandamide . It is also related to or classified as N-acylethanolamine phosphate(2-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OCC[NH3+])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 4'-(2-aminoethyl diphosphate).


The molecule <smiles>OCC(CC=O)C([O-])=O</smiles> <smiles>OCC(CC=O)C([O-])=O</smiles> is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)O)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)O)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O</smiles> is F-10863C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@]1(CC=C(CC1)C)(C2=CCCC2(C)C)C</smiles> <smiles>[C@]1(CC=C(CC1)C)(C2=CCCC2(C)C)C</smiles> is sesquiterpene from Lepista nuda. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as geranylgeranyl diphosphate(3-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is A branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue. It is also related to or classified as mannopentaose .


The molecule <smiles>C(CCCCO)CCC[C@H]1[C@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate.


The molecule <smiles>O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has the role of antioxidant . It has the role of metabolite . It has the role of angiogenesis modulating agent . It has the role of anti-HIV agent . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , hydroxyflavan .


The molecule <smiles>O(CC1=CC=C(C=C1)C)C(=O)C</smiles> <smiles>O(CC1=CC=C(C=C1)C)C(=O)C</smiles> is 4-Methylbenzyl alcohol acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as a carbohydrate allergen.


The molecule <smiles>S1C(=O)C=2C=CC(=C3C2C1=C4C(=C3)C=C[C@H]([C@@H]4OS(=O)(=O)[O-])O)N5[C@H]6C7=C(C=CC=C7)[C@H]8[C@@H](C5)[C@@H]6C(=CC8=O)C</smiles> <smiles>S1C(=O)C=2C=CC(=C3C2C1=C4C(=C3)C=C[C@H]([C@@H]4OS(=O)(=O)[O-])O)N5[C@H]6C7=C(C=CC=C7)[C@H]8[C@@H](C5)[C@@H]6C(=CC8=O)C</smiles> is major microspecies at pH 7.3. Its functional parent is Sungeidine E . It is also related to or classified as benzazepine  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O1[As]2O[As]3O[As]1O[As](O2)O3</smiles> <smiles>O1[As]2O[As]3O[As]1O[As](O2)O3</smiles> is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has the role of insecticide . It has the role of antineoplastic agent . It is also related to or classified as arsenic oxide .


The molecule <smiles>CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1C(=O)NC1=CN=C(NC2=CC=CC(NC(=O)CNC(=O)C=C)=C2)N=C1</smiles> <smiles>CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1C(=O)NC1=CN=C(NC2=CC=CC(NC(=O)CNC(=O)C=C)=C2)N=C1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by (3-{[N-(prop-2-enoyl)glycyl]amino}phenyl)amino and {2-methyl-5-[3-(trifluoromethyl)benzamido]benzoyl}nitrilo groups at positions 2 and 5, respectively. It is a covalent BTK inhibitor with potential anti-proliferative activity. It exhibits more potent anti-proliferative effects than ibrutinib in multiple cellular and in vivo preclinical models of B-cell lineage malignancy, including tumor cell lines and mouse xenograft models. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acrylamides , benzamides , toluenes , aminopyrimidine , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>O=C1C(=C(OC)CC([C@]1(OC(=O)C(CC)C)C)=O)C</smiles> <smiles>O=C1C(=C(OC)CC([C@]1(OC(=O)C(CC)C)C)=O)C</smiles> is Phomaligadione B.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is cholic acid . It is a conjugate acid of cholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .