The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C</smiles> is A pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions. It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C\\C7=CC=C(C=C7)O</smiles> is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid, a trans-4-coumaric acid and a cis-4-coumaric acid.


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>CCC[NH2+]CC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of a propafenone.


The molecule <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-) . It is also related to or classified as myo-inositol tetrakisphosphate .


The molecule <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C</smiles> <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C</smiles> is 15,16-dihydrobiliverdin. Its functional parent is biliverdin . It is a conjugate acid of 15,16-dihydrobiliverdin(2-) . It is also related to or classified as bilins .


The molecule <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position.  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of a 5(S)-HETE.


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>O=C(O)[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> <smiles>O=C(O)[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> is Sesterfisheric acid. It is a conjugate acid of sesterfisherate . It is also related to or classified as sesterterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.


The molecule <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]</smiles> <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]</smiles> is 13-hydroxylupanine. Its functional parent is lupanine . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]1(CC\C(C)=C\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C</smiles> <smiles>[H][C@@]1(CC\C(C)=C\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C</smiles> is A tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is also related to or classified as octahydronaphthalenes , tricyclic triterpenoid .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> is A  hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0).


The molecule <smiles>OCC(O)C(O)C(O)=O</smiles> <smiles>OCC(O)C(O)C(O)=O</smiles> is 2,3,4-trihydroxybutanoic acid. It is also related to or classified as hydroxybutyric acid , tetronic acid .


The molecule <smiles>CC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C(=C2O)C)O</smiles> is a naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has a role as a metabolite, a protease inhibitor and an antibacterial agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>C(\C/C=C\C/C=C\C=C\[C@H](CCC(O)=O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> <smiles>C(\C/C=C\C/C=C\C=C\[C@H](CCC(O)=O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> is A hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has the role of metabolite . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>C[NH2+][C@@H](CCSC)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](CCSC)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-methionine 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>C1[C@H](O)C(C)(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> <smiles>C1[C@H](O)C(C)(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> is A fernane-type skeleton with a Delta7 double bond. It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[NH+](C)C</smiles> is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.


The molecule <smiles>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([O-])=O)/C)/C)/C)\C)\C</smiles> <smiles>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([O-])=O)/C)/C)/C)\C)\C</smiles> is A monocarboxylic acid anion that is the conjugate base of 4,4'-diapolycopen-4-oic acid; obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(C1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](OC(=O)C)C(O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](OC(=O)C)C(O)C5O)COC(=O)C</smiles> is Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Cl.Cl.[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> <smiles>Cl.Cl.[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is A hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> is major microspecies at pH 7.3. Its functional parent is 4beta-carboxyl motiol . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)N[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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group.


The molecule <smiles>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=O)\C)\C)\C)/C)/C</smiles> <smiles>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=O)\C)\C)\C)/C)/C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has the role of bacterial metabolite .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid triterpenoid .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=CC=C4)C(OC)=C(OC)C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=CC=C4)C(OC)=C(OC)C2)CO</smiles> is 5-Hydroxy-7,8,2',3'-tetramethoxyflavone 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCO.C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N</smiles> is an addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It contains an U0126.


The molecule <smiles>C1C(=O)O[C@](CC[C@H]1C(=C)C)(O)C</smiles> <smiles>C1C(=O)O[C@](CC[C@H]1C(=C)C)(O)C</smiles> is A (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. Its functional parent is (1S,4R)-1-hydroxylimonen-2-one . It is also related to or classified as (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)OC)O</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)C(OC)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)C(OC)=O</smiles> is Scutellarin methyl ester. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>[H]C(=O)c1ccc(O)c(OCC)c1</smiles> <smiles>[H]C(=O)c1ccc(O)c(OCC)c1</smiles> is A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has the role of antioxidant . It has the role of flavouring agent . Its functional parent is vanillin .  It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , aromatic ether .


The molecule <smiles>CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34</smiles> is a 17alpha-hydroxy steroid and a terminal acetylenic compound. It derives from a norgestrel. It is an enantiomer of a levonorgestrel.


The molecule <smiles>C1C(=O)O[C@@](CC[C@@H]1C(=C)C)(O)C</smiles> <smiles>C1C(=O)O[C@@](CC[C@@H]1C(=C)C)(O)C</smiles> is A (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one in which the stereocentre at position 7 has S-configuration. Its functional parent is (1R,4S)-1-hydroxylimonen-2-one . It is also related to or classified as (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .


The molecule <smiles>[H]C(C[NH2+]CCNS(=O)(=O)C1=CC=CC2=C1C=C[NH+]=C2)=C([H])C1=CC=C(Br)C=C1</smiles> <smiles>[H]C(C[NH2+]CCNS(=O)(=O)C1=CC=CC2=C1C=C[NH+]=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is a conjugate acid of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> <smiles>O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> is 12-Dihydrodalbinol O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as rotenoid .


The molecule <smiles>[Au+3]</smiles> <smiles>[Au+3]</smiles> is gold(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as gold cation , elemental gold .


The molecule <smiles>CC[C@H]1C[C@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine.


The molecule <smiles>[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C</smiles> <smiles>[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C</smiles> is ethynodiol diacetate. It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of estrogen receptor modulator . Its functional parent is ethynodiol .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as steroid ester .


The molecule <smiles>CN1C=C(N=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has a role as a metabolite and a GABA agonist. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-4-imidazoleacetate.


The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(O)=O</smiles> <smiles>C[C@@H](O)[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of threoninium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-threonine . It is also related to or classified as threoninium  .


The molecule <smiles>ONC1=CC=C(C=C1)C([O-])=O</smiles> <smiles>ONC1=CC=C(C=C1)C([O-])=O</smiles> is A benzoate that is the conjugate base of 4-(hydroxyamino)benzoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as benzoates .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)O)OC)O</smiles> is a disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope.


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)OO</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)OO</smiles> is A docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>N1C2=C(C3=C1C=CC(=C3)Br)CC(NC4=C2N=CC=C4)=O</smiles> <smiles>N1C2=C(C3=C1C=CC(=C3)Br)CC(NC4=C2N=CC=C4)=O</smiles> is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has the role of Wnt signalling activator . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as lactam  . It is also related to or classified as organobromine compound  . It is also related to or classified as organic heterotetracyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CCCC(=C)C</smiles> is an alkene that is pent-1-ene carrying a methyl group at position 2. It has a role as a human metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a pentane.


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=C/C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=C/C)[H])C)C)C</smiles> is A tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has the role of fungal metabolite . Its functional parent is lanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>O1[C@@H](CCC2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> <smiles>O1[C@@H](CCC2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxy-6-methylflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(=O)/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has a role as a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 18-oxoresolvin E1(1-).


The molecule <smiles>[O-]C(C[C@@H](CC)O)=O</smiles> <smiles>[O-]C(C[C@@H](CC)O)=O</smiles> is A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as (3R)-3-hydroxy fatty acid anion  .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC(=O)O)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid.


The molecule <smiles>COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4</smiles> <smiles>COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4</smiles> is A hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has the role of formyl peptide receptor agonist .   It is also related to or classified as hydrazone  . It is also related to or classified as monomethoxybenzene , benzodioxoles , benzyl ether .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is also related to or classified as short-chain (R)-3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 3-hydroxypentanoyl-CoA(4-)  .


The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. It is a 2-hydroxydicarboxylic acid, an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(1-).


The molecule <smiles>OC(=O)CCCCCCC/C=C\CCCCCCC#C</smiles> <smiles>OC(=O)CCCCCCC/C=C\CCCCCCC#C</smiles> is Oleic acid alkyne. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[O-]C(=O)C/C=C/C=C\CCCCCC</smiles> <smiles>[O-]C(=O)C/C=C/C=C\CCCCCC</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([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[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]</smiles> <smiles>O([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[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]</smiles> is A steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has the role of antifungal agent . It has the role of phytotoxin . It has the role of plant metabolite . Its functional parent is tomatine . It is also related to or classified as glycoside  . It is also related to or classified as steroid alkaloid , tetrasaccharide derivative , alkaloid antibiotic .


The molecule <smiles>CC1=C(C(=C(C=C1)O)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone and a member of catechols.


The molecule <smiles>[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> <smiles>[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is A member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as isoquinolines , bromobenzenes , secondary amino compound , olefinic compound .


The molecule <smiles>[C@@H](CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO</smiles> <smiles>[C@@H](CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO</smiles> is A hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is also related to or classified as hydroperoxyicosapentaenoic acid .


The molecule <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-threonine 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>C1CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> <smiles>C1CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> is (21S)-21-acetyl-apo-melianone.  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>C1=CC(=CC(=C1)OC[C@H](CO)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N</smiles> is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole.


The molecule <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O</smiles> is zwitterionic form of L-dopaquinone 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)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O</smiles> is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C</smiles> is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It derives from a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid zwitterion.


The molecule <smiles>C(O)(C(=O)CBr)=O</smiles> <smiles>C(O)(C(=O)CBr)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug. It has the role of alkylating agent . It has the role of antineoplastic agent . Its functional parent is pyruvic acid . It is a conjugate acid of 3-bromopyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organobromine compound  .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is the cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[Au+]</smiles> <smiles>[Au+]</smiles> is gold(1+).  It is also related to or classified as monoatomic monocation  . It is also related to or classified as gold cation , elemental gold .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxodotriacontanoyl-CoA (3-oxolacceroyl-CoA); major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodotriacontanoyl-CoA.


The molecule <smiles>[C@@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> <smiles>[C@@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> is A member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has the role of anti-inflammatory agent .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2OC</smiles> <smiles>O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2OC</smiles> is Cadabicine methyl ether. It is also related to or classified as keratan 6'-sulfate , azamacrocycle .


The molecule <smiles>C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> <smiles>C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> is major microspecies at pH 7.3. Its functional parent is motiol . It is also related to or classified as triterpenoid  .


The molecule <smiles>[O-]Br(=O)(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid.


The molecule <smiles>N[C@@H](CCSC(F)(F)F)C(O)=O</smiles> <smiles>N[C@@H](CCSC(F)(F)F)C(O)=O</smiles> is an L-alpha-amino acid, methionine, with the S-methyl group trifluoro-substituted. It is also related to or classified as organofluorine compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-methionine derivative .


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)[O-])OC</smiles> is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-O,3-dimethylflaviolin.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has the role of antifungal agent . It has the role of phytotoxin . It has the role of immunological adjuvant . Its functional parent is tomatidine .     It is also related to or classified as glycoside  . It is also related to or classified as glycoalkaloid , steroid alkaloid , tetrasaccharide derivative , alkaloid antibiotic .


The molecule <smiles>CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate(2-). 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 phosphopantetheine anion .


The molecule <smiles>C[NH2+]CCC1=CC(OC)=C(OC)C(OC)=C1</smiles> <smiles>C[NH2+]CCC1=CC(OC)=C(OC)C(OC)=C1</smiles> is A secondary ammonium ion that is the conjugate acid of N-methylmescaline resulting from the protonation of the secondary amino group; Major microspecies at pH 7.3. Its functional parent is mescalinium . It is a conjugate acid of N-methylmescaline . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of pterocarpans, a member of phenols and an aromatic ether.


The molecule <smiles>S(SC=1N=CN(C1C[C@H](N)C(O)=O)C)C=2N=CN(C2C[C@H](N)C(O)=O)C</smiles> <smiles>S(SC=1N=CN(C1C[C@H](N)C(O)=O)C)C=2N=CN(C2C[C@H](N)C(O)=O)C</smiles> is ovothiol A disulfide. It is also related to or classified as organic disulfide  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O</smiles> <smiles>C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O</smiles> is A 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is also related to or classified as 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid  .


The molecule <smiles>NC(=O)c1ccccc1O</smiles> <smiles>NC(=O)c1ccccc1O</smiles> is the simplest member of the class of salicylamides derived from salicylic acid. It has the role of non-narcotic analgesic . It has the role of antirheumatic drug . It is also related to or classified as phenols  . It is also related to or classified as salicylamides .


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 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and a 5alpha-cholestane.


The molecule <smiles>C(CCCNCCC(=O)O)(=O)O</smiles> <smiles>C(CCCNCCC(=O)O)(=O)O</smiles> is N-carboxyethyl-gamma-aminobutyric acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC(C(=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 pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a methylmalonyl-CoA.


The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C=C4)[H]</smiles> <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C=C4)[H]</smiles> is Vitexin rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has the role of epitope . Its functional parent is alpha-L-rhamnopyranose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H]([C@@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC</smiles> <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H]([C@@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC</smiles> is A phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has the role of IP3 receptor agonist . Its functional parent is 1D-myo-inositol 1,4,5-trisphosphate . It is also related to or classified as phosphatidylinositol trisphosphate .


The molecule <smiles>C(CN1C(NC([C@@H]1CCCCCCC(O)=O)=O)=O)[C@H](C2CCCCC2)O</smiles> <smiles>C(CN1C(NC([C@@H]1CCCCCCC(O)=O)=O)=O)[C@H](C2CCCCC2)O</smiles> is A 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is also related to or classified as 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid  .


The molecule <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO</smiles> <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO</smiles> is MG(18:3(6Z,9Z,12Z)/0:0/0:0).  It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).


The molecule <smiles>FC=1C(N2CCN(CC2)CC=3C=C([C@]4(N[C@@](CC5=C4NC=6C5=CC=CC6)(C(O)=O)[H])[H])C=CC3OC)=CC=CC1</smiles> <smiles>FC=1C(N2CCN(CC2)CC=3C=C([C@]4(N[C@@](CC5=C4NC=6C5=CC=CC6)(C(O)=O)[H])[H])C=CC3OC)=CC=CC1</smiles> is A member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has the role of nicotinic acid adenine dinucleotide phosphate receptor antagonist .  It is also related to or classified as alpha-amino acid  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , N-arylpiperazine , beta-carbolines .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as flavonols  . It is also related to or classified as polyphenol , trihydroxyflavone , monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> <smiles>CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A member of the class of  pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has the role of metabolite . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor . It is also related to or classified as pyrazolidines .


The molecule <smiles>O(C(O[C@@H](C1=CC=CC=C1)C#N)C(O)C(OC)=O)C(CO)C(OC)=O</smiles> <smiles>O(C(O[C@@H](C1=CC=CC=C1)C#N)C(O)C(OC)=O)C(CO)C(OC)=O</smiles> is Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer). It is also related to or classified as L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme alpha-F420-3(5-).


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)O</smiles> <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , trihydroxyflavone , monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>C1CC(C=CC1CC(C(=O)O)N)O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a secondary alcohol and a non-proteinogenic alpha-amino acid. It is a tautomer of a tetrahydrotyrosine zwitterion.


The molecule <smiles>[Ag+]</smiles> <smiles>[Ag+]</smiles> is silver(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monovalent inorganic cation , silver cation , elemental silver .


The molecule <smiles>COC1=CC2=C(C=C1)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C=CC(=C6)OC</smiles> is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heterohexacyclic compound, an indolocarbazole and an aromatic ether.


The molecule <smiles>[C@@H]1([C@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@]2(C[C@@H]([C@H]([C@@](O2)([C@@H]([C@@H](CO)O)O)[H])NC(=O)C)O)C(=O)O)OCC#C)NC(=O)C</smiles> <smiles>[C@@H]1([C@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@]2(C[C@@H]([C@H]([C@@](O2)([C@@H]([C@@H](CO)O)O)[H])NC(=O)C)O)C(=O)O)OCC#C)NC(=O)C</smiles> is A glycoside consisting of alpha-Neup5Ac-(2->6)-alpha-D-GalpNAc linked glycosidically to a propargyl (prop-2-yn-1-yl) group. It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H](O)[C@H](N)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as threoninate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has the role of radical scavenger . It has the role of plant metabolite . 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 polyphenol , trihydroxyflavone , monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC</smiles> is a quassinoid that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has a role as an antifeedant. It is a quassinoid, a lactol and an organic heterotetracyclic compound. It derives from a hydride of a picrasane.


The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> is Gibberellin A86. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A  purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>O1[C@]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5)C=C3O)[H]</smiles> <smiles>O1[C@]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5)C=C3O)[H]</smiles> is Vaccarin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NCC(=O)N1[C@H](C(=O)O)C[C@H](C1)O</smiles> <smiles>NCC(=O)N1[C@H](C(=O)O)C[C@H](C1)O</smiles> is Gly-Hyp. Its functional parent is glycine . Its functional parent is trans-4-hydroxy-L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C(C)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)OC)O</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCCCN</smiles> <smiles>C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCCCN</smiles> is Leu-Lys-Asp. Its functional parent is L-leucine . Its functional parent is L-aspartic acid . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> <smiles>[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> is daunosamine. It is also related to or classified as hexosamine  . It is also related to or classified as trideoxyhexose derivative .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)([C@@]45[C@@](CC3)([C@@](CC4)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C5)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)([C@@]45[C@@](CC3)([C@@](CC4)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C5)C)[H])C)[H])(C)C)O</smiles> is protoglabretal.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heteroheptacyclic compound .


The molecule <smiles>C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/C(C)(C)/C=C/C(=O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A.


The molecule <smiles>CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)([C@@H](N)CC(C)C)NCC(=O)N[C@H](C(=O)O)CO</smiles> <smiles>C(=O)([C@@H](N)CC(C)C)NCC(=O)N[C@H](C(=O)O)CO</smiles> is Leu-Gly-Ser. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-serine . It is also related to or classified as tripeptide  .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO</smiles> is A glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has the role of anti-inflammatory drug . It has the role of bronchodilator agent . It has the role of drug allergen . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid , cyclic acetal .


The molecule <smiles>C[C@@H]1[C@@H](C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C)O</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.


The molecule <smiles>C=1C=C(C=C(C1)NC(=O)NC2CC(OC=3C2=CC(=CC3)NC(OC(C)(C)C)=O)(C)C)C#N</smiles> <smiles>C=1C=C(C=C(C1)NC(=O)NC2CC(OC=3C2=CC(=CC3)NC(OC(C)(C)C)=O)(C)C)C#N</smiles> is A member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .  It is also related to or classified as nitrile  . It is also related to or classified as phenylureas , carbamate ester , chromanes .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is 21-O-acetyl-isomeliandiol.  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>[C-]#N.[C-]#[O+].[C-]#[O+].[Fe]</smiles> is an iron coordination entity consisting of two carbonyl and one cyano group coordinated to a central iron atom. The product of HydG, which is then passed onto HydE and HydF to form the H-cluster of the [FeFe]-hydrogenase enzymes. It is a metal carbonyl and an iron coordination entity.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Isorhamnetin-3-O-nehesperidine. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/CC=1C(=C(C(=C(N1)OC)OC)O)C)/C)\C)C)O)\C</smiles> <smiles>C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/CC=1C(=C(C(=C(N1)OC)OC)O)C)/C)\C)C)O)\C</smiles> is A member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase. It has the role of mitochondrial respiratory-chain inhibitor . It has the role of antimicrobial agent . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as methylpyridines , aromatic ether , monohydroxypyridine .


The molecule <smiles>COC(=O)CC(=O)C([O-])=O</smiles> <smiles>COC(=O)CC(=O)C([O-])=O</smiles> is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.[O-]Cl(=O)(=O)=O</smiles> is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).


The molecule <smiles>C(=O)([C@@H](N)CCC(O)=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CC1=CNC2=C1C=CC=C2</smiles> <smiles>C(=O)([C@@H](N)CCC(O)=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CC1=CNC2=C1C=CC=C2</smiles> is A tetrapeptide composed of L-glutamic acid, L-tryptophan, L-aspartic acid, and L-arginine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid . Its functional parent is L-arginine . Its functional parent is L-tryptophan . Its functional parent is L-aspartic acid . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC)C=C(CC3C(CC4=CC(OC)=C(O)C=C4)C(OC3)=O)C=C2)CO)C5OCC(O)(C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC)C=C(CC3C(CC4=CC(OC)=C(O)C=C4)C(OC3)=O)C=C2)CO)C5OCC(O)(C5O)CO</smiles> is (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C(=C/C(=O)O)\\C=C\\C(=O)O</smiles> is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.


The molecule <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C=C2)CO)C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3</smiles> <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C=C2)CO)C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3</smiles> is Lariciresinol 4-o-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1NC=NC1)CC=2C=CC=CC2)CCSC</smiles> <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1NC=NC1)CC=2C=CC=CC2)CCSC</smiles> is Cys-Met-Phe-His. Its functional parent is L-histidine . Its functional parent is L-methionine . Its functional parent is L-phenylalanine . Its functional parent is L-cysteine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as long-chain fatty acyl-L-carnitine  . It is also related to or classified as O-palmitoylcarnitine  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])OO</smiles> is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid.


The molecule <smiles>C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> <smiles>C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor . Its functional parent is methylglyoxal . Its functional parent is aminoguanidine .  It is also related to or classified as hydrazone  . It is also related to or classified as guanidines .


The molecule <smiles>[C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO</smiles> <smiles>[C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO</smiles> is Cer(d16:1/17:0). Its functional parent is heptadecanoic acid . It is also related to or classified as Cer(d33:1)  .


The molecule <smiles>CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A purine ribonucleoside 5'-diphosphate having 7-methyl-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH3+])O)O</smiles> is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC</smiles> is Asn-Met-Thr-Thr. Its functional parent is L-methionine . Its functional parent is L-threonine . Its functional parent is L-asparagine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO</smiles> is [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O</smiles> <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O</smiles> is A hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of (R)-10-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC(C)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O</smiles> is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC</smiles> is Asn-Met-Gln-Pro. Its functional parent is L-methionine . Its functional parent is L-asparagine . Its functional parent is L-proline . Its functional parent is L-glutamine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O</smiles> <smiles>C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O</smiles> is A imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group.   It is also related to or classified as secondary alcohol  . It is also related to or classified as imidazolidine-2,4-dione , monocarboxylic acid .


The molecule <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of 7''-O-phosphohygromycin B . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]([C@H](C)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine.


The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (N(omega)-L-arginino)succinic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C</smiles> <smiles>C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C</smiles> is Arg-Thr-Thr-Asp. Its functional parent is L-arginine . Its functional parent is L-threonine . Its functional parent is L-aspartic acid . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC</smiles> <smiles>C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA.


The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C</smiles> <smiles>[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C</smiles> is A sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC</smiles> <smiles>CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of antipsychotic agent . It has the role of GABA agent . It has the role of neuroprotective agent . It has the role of phosphodiesterase IV inhibitor . It has the role of alpha-secretase activator . It is also related to or classified as ethyl ester  . It is also related to or classified as hydrazone  . It is also related to or classified as pyrazolopyridine .


The molecule <smiles>C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H]</smiles> <smiles>C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H]</smiles> is A sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1CC(=O)N(C1=O)I</smiles> is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide.


The molecule <smiles>C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> <smiles>C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> is 6,9,12,15,18,21-tetracosahexaynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1</smiles> <smiles>CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1</smiles> is indinavir. It has the role of HIV protease inhibitor . It is also related to or classified as dicarboxylic acid diamide , N-(2-hydroxyethyl)piperazine , piperazinecarboxamide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O</smiles> is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine.


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is also related to or classified as ribitol phosphate , tricarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .


The molecule <smiles>O=C1C(C(CC1)CC(OC)=O)C/C=C\CC</smiles> <smiles>O=C1C(C(CC1)CC(OC)=O)C/C=C\CC</smiles> is MeJA. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> <smiles>C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has the role of metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has the role of fundamental metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.


The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is 12-(3,4-dihydroxyphenyl)-13-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC(=O)C(=O)[O-]</smiles> is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid.


The molecule <smiles>C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-]</smiles> <smiles>C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-]</smiles> is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of anti-HIV-1 agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is paullone . It is also related to or classified as caprolactams , C-nitro compound , organic heterotetracyclic compound .


The molecule <smiles>CCS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.


The molecule <smiles>O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1</smiles> <smiles>O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1</smiles> is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .  It is also related to or classified as lactam  . It is also related to or classified as indolobenzazepine .


The molecule <smiles>[H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC</smiles> is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 8. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is isomeliandiol.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>C([C@H]([C@H](C(=O)[O-])O)O)OP(=O)([O-])[O-]</smiles> is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid.


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O</smiles> is l-idofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as L-idofuranose  .


The molecule <smiles>C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br</smiles> <smiles>C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br</smiles> is A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acrylamides , bromobenzenes , quinazolines , substituted aniline .


The molecule <smiles>C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C</smiles> <smiles>C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C</smiles> is A sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . Its functional parent is alpha-bergamotene . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> is A member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has the role of antioxidant . It has the role of metabolite . It has the role of mutagen . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of radical scavenger . Its functional parent is xanthone . It is also related to or classified as tetrol , xanthones .


The molecule <smiles>CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C</smiles> is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C</smiles> is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1S,3aR,4S,7S,7aS-isomer). It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CN(C)C(=O)N(C)C</smiles> is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N</smiles> is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.


The molecule <smiles>C1(=CC(=CC=C1O)CC[NH+](C)C)OC</smiles> <smiles>C1(=CC(=CC=C1O)CC[NH+](C)C)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C</smiles> is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.


The molecule <smiles>[Na+].OC1=C(C=C(O)C=C1)C([O-])=O</smiles> <smiles>[Na+].OC1=C(C=C(O)C=C1)C([O-])=O</smiles> is Gentisic acid sodium. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3</smiles> <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3</smiles> is A tertiary ammonium ion that is conjugate acid of galanthamine resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of galanthamine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO</smiles> is A 3beta-sterol that is lanosterol carrying a hydroxy group at position 26. Its functional parent is lanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid , 26-hydroxy steroid .


The molecule <smiles>C(C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.


The molecule <smiles>OC(C(O)C([O-])=O)C(O)=O</smiles> <smiles>OC(C(O)C([O-])=O)C(O)=O</smiles> is A tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 2,3-dihydroxybutanedioate . It is also related to or classified as tartrate .


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is also related to or classified as ribitol phosphate , tricarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .


The molecule <smiles>CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C</smiles> <smiles>CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C</smiles> is A biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM). It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of cardioprotective agent . It is also related to or classified as biphenyls , aromatic amine , ureas , tertiary amino compound .


The molecule <smiles>C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]</smiles> is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen.


The molecule <smiles>OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C</smiles> <smiles>OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C</smiles> is 3, 4 Dihydroxy phenyl alanine. It is also related to or classified as alanine derivative .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl</smiles> <smiles>C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl</smiles> is Alloclamide hydrochloride. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=O)NC1=C(C=CC(=C1)C(=O)O)[O-]</smiles> is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.


The molecule <smiles>C([O-])(C(=O)CBr)=O</smiles> <smiles>C([O-])(C(=O)CBr)=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-).


The molecule <smiles>[C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> <smiles>[C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> is A member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has the role of anti-inflammatory agent .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2</smiles> <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2</smiles> is A sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)NCCCCN=C(N)N)O</smiles> is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).


The molecule <smiles>[H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3</smiles> <smiles>[H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3</smiles> is A 3beta-sterol that is lanosterol carrying an oxo group at position 26. Its functional parent is lanosterol .  It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as steroid aldehyde , tetracyclic triterpenoid .


The molecule <smiles>C#CC#CC=C=C/C=C\\C=C\\CC(=O)O</smiles> is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound.


The molecule <smiles>[C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C</smiles> <smiles>[C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C</smiles> is A sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[NH2+][C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](Cc1ccccc1)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-phenylalanine 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>[H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C</smiles> <smiles>[H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C</smiles> is A primary ammonium ion that is the conjugate acid of huperzine A resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of huperzine A . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C</smiles> is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.


The molecule <smiles>OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O</smiles> <smiles>OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O</smiles> is A commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has the role of tracer . It has the role of fluorescent dye . It is also related to or classified as mixture .


The molecule <smiles>C1(=CC(=CC=C1O)CC[NH2+]C)OC</smiles> <smiles>C1(=CC(=CC=C1O)CC[NH2+]C)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[Li+].[N+](=O)([O-])[O-]</smiles> is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt.


The molecule <smiles>C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+]</smiles> <smiles>C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+]</smiles> is A guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of mitoguazone . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C</smiles> is 3beta-hydroxy-lanosta-8, 24-dien-26-oate. Its functional parent is lanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5.Cl</smiles> is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains 8 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as menaquinone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.