The molecule <smiles>COC1CC(\C(=C\C#N)\C(C1OC)O)O</smiles> <smiles>COC1CC(\C(=C\C#N)\C(C1OC)O)O</smiles> is 2-(2,6-dihydroxy-3,4-dimethoxycyclohexylidene)acetonitrile. It is also related to or classified as nitrile  . It is also related to or classified as cyclitol  .


The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)CO)(=O)=O</smiles> <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)CO)(=O)=O</smiles> is an L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS in which both anomeric centres have beta configuration. It is also related to or classified as L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS  .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)\C=C\[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)\C=C\[C@@H](CC)C(C)C</smiles> is A member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>CCCCCCCCCCCCCCCC(=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 saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a palmitoyl-CoA.


The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , tetrol .


The molecule <smiles>COC1=CC=CC2=NC3=C(C=CC=C3OC)N=C12</smiles> <smiles>COC1=CC=CC2=NC3=C(C=CC=C3OC)N=C12</smiles> is A member of the class of phenazines that is phenazine substituted by methoxy groups at positions 1 and 6. It is a bacterial metabolite found in Streptomyces thioluteus. It has the role of bacterial metabolite . Its functional parent is 1,6-dihydroxyphenazine . It is also related to or classified as aromatic ether , phenazines , diether .


The molecule <smiles>CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O</smiles> is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1</smiles> is amprenavir. It has the role of HIV protease inhibitor . It has the role of antiviral drug .  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester , tetrahydrofuryl ester .


The molecule <smiles>COc1ccc-2c(OCc3c-2oc2c4C=CC(C)(C)Oc4c(O)cc32)c1</smiles> <smiles>COc1ccc-2c(OCc3c-2oc2c4C=CC(C)(C)Oc4c(O)cc32)c1</smiles> is A member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as phenols  .  It is also related to or classified as coumestans  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3</smiles> is a nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as a prodrug, an antiviral drug and a hepatitis C protease inhibitor. It is a L-alanyl ester, a phosphoramidate ester, a nucleotide conjugate, an organofluorine compound and an isopropyl ester. It derives from a uridine 5'-monophosphate.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(=O)[O-]</smiles> is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid.


The molecule <smiles>COC1=CC(=O)c2ccccc2C1=O</smiles> <smiles>COC1=CC(=O)c2ccccc2C1=O</smiles> is A naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of plant metabolite .  It is also related to or classified as enol ether  . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)O)O)C)C</smiles> is a steroid acid, the 4-carboxy derivative of zymosterol. It is a steroid acid, a 3beta-sterol and a monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).


The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  .


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)NC=O</smiles> is the conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group. It derives from a maleamate. It is a conjugate base of a N-formylmaleamic acid.


The molecule <smiles>CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as trehalose sulfate , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=[NH2+])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is a conjugate base of an acid fuchsin (free acid form).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)\C=C/C=C\C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C=C\C([O-])=O</smiles> is A muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as muconate  .


The molecule <smiles>[H][C@@]12COc3cc(OC)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> <smiles>[H][C@@]12COc3cc(OC)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 35:1. It derives from a heptadecanoic acid.


The molecule <smiles>OCc1cc2C(=O)c3ccccc3C(=O)c2cc1O</smiles> <smiles>OCc1cc2C(=O)c3ccccc3C(=O)c2cc1O</smiles> is A monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as monohydroxyanthraquinone .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of cerotic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as omega-methyl fatty acid anion  . It is also related to or classified as fatty acid anion 26:0  .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose in which the anomeric centre at the reducing end has beta-configuration. Its functional parent is beta-cellobiose . It is also related to or classified as 6-phospho-beta-D-glucosyl-(1->4)-D-glucose  .


The molecule <smiles>[CH3-].CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is an alkylcob(III)alamin and a member of cobalamins. It has a role as a mouse metabolite, a cofactor and a human metabolite.


The molecule <smiles>[H][C@@]12COc3c(CC=C(C)C)c(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> <smiles>[H][C@@]12COc3c(CC=C(C)C)c(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).


The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN</smiles> is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has a role as a hypoglycemic agent.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-acetyl-L-glutamate(1-).


The molecule <smiles>Cc1c(O)cc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> <smiles>Cc1c(O)cc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@@H](C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@@H](C=C)O</smiles> is A xi-progoitrin(1-) that is the conjugate base of epi-progoitrin. It is also related to or classified as xi-progoitrin(1-)  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC(O)=O</smiles> is cis-3,4-didehydroadipoyl-CoA. Its functional parent is adipoyl-CoA . It is a conjugate acid of cis-3,4-didehydroadipoyl-CoA(5-) .  It is also related to or classified as cis-3-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> is FA-2097. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)c(OC)c3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)c(OC)c3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O</smiles> is A non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. Its functional parent is L-dopa .  It is also related to or classified as catechols  . It is also related to or classified as fluorophenol , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O</smiles> is a dicarboxylic acid monoamide. It derives from an anthranilic acid. It is a conjugate acid of a N-malonylanthranilate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O</smiles> is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.


The molecule <smiles>C[C@H]([C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N)O</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-).


The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12</smiles> <smiles>CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound .


The molecule <smiles>P(OC[C@H]1OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)COP(=O)(OC[C@@H](CO)O)[O-])C)C)C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]</smiles> <smiles>P(OC[C@H]1OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)COP(=O)(OC[C@@H](CO)O)[O-])C)C)C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]</smiles> is glycerol dibiphytanyl glycerol tetraether glycerophospholipid(2-). It is also related to or classified as organophosphate oxoanion , ether lipid .


The molecule <smiles>OC(=O)\C=C(Cl)/C=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)\C=C(Cl)/C=C(/Cl)C(O)=O</smiles> is 2,4-dichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of 2,4-dichloro-cis,cis-muconate(2-) . It is also related to or classified as 2,4-dichloromuconic acid  .


The molecule <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)cc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)cc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)CC=C(C)C</smiles> is a carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbazole alkaloid and a member of phenols. It derives from a hydride of a 9H-carbazole.


The molecule <smiles>COC1=CC=CC2=NC3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> <smiles>COC1=CC=CC2=NC3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> is an N-oxide that is 1,6-dimethoxyphenazine carrying an oxido group at positions 5; Major microspecies at pH 7.3. It has the role of bacterial metabolite . Its functional parent is 1,6-dimethoxyphenazine . It is also related to or classified as N-oxide  . It is also related to or classified as aromatic ether , phenazines , diether .


The molecule <smiles>CC1([C@@H]([NH2+][C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C</smiles> is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a delta-lactone, a fatty acid ester, a member of hexahydronaphthalenes and a polyketide. It derives from a mevastatin and a (S)-2-methylbutyric acid.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is 3-epiarigsugacin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1</smiles> is A member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , dihydrochalcones .


The molecule <smiles>CC(=CCCOC(=O)C)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. It is an acetate ester and an olefinic compound. It derives from a 4-methylpent-3-en-1-ol.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl</smiles> is A  dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. Its functional parent is benzoyl-CoA . Its functional parent is 2,4-dichlorobenzoic acid . It is a conjugate acid of 2,4-dichlorobenzoyl-CoA(4-) . It is also related to or classified as dichlorobenzoyl-CoA .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](CCCCCC(=O)O)O)O</smiles> is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc.   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


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


The molecule <smiles>NC(=O)NC([O-])=O</smiles> <smiles>NC(=O)NC([O-])=O</smiles> is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organic anion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-37997. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>C1=CC(=C(C(=C1O)O)Cl)Cl</smiles> is a dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has a role as a bacterial xenobiotic metabolite.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid.


The molecule <smiles>O[C@@H]1CC([C@H]2C[C@@H](O)c3ccccc3C2=O)C(=O)c2ccccc12</smiles> <smiles>O[C@@H]1CC([C@H]2C[C@@H](O)c3ccccc3C2=O)C(=O)c2ccccc12</smiles> is A ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as tetralins , ring assembly , cyclic ketone .


The molecule <smiles>C=1(C(CO)=O)C=CC=CC1</smiles> <smiles>C=1(C(CO)=O)C=CC=CC1</smiles> is A monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as primary alcohol  . It is also related to or classified as monohydroxyacetophenone .


The molecule <smiles>CC1=CC(=O)OC1CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is a conjugate base of a 4-carboxymethyl-3-methylbut-2-en-1,4-olide.


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OC(C)C)=O)CC[C@@H](O)CCOC2=CC=CC=C2</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OC(C)C)=O)CC[C@@H](O)CCOC2=CC=CC=C2</smiles> is 17-phenoxy trinor Prostaglandin F2alpha isopropyl ester. It is also related to or classified as prostanoid  .


The molecule <smiles>C([C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).


The molecule <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)cc2C(=O)[C@@H]1O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)cc2C(=O)[C@@H]1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (2E)-hexadecenedioyl-CoA(5-).


The molecule <smiles>C(COCCN)N</smiles> is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.


The molecule <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O</smiles> <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O</smiles> is A member of the class of naphthols that is naphthalen-1-ol substituted by a beta-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite . 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 naphthols , aromatic ester , monosaccharide derivative .


The molecule <smiles>NCC(N)C(O)=O</smiles> <smiles>NCC(N)C(O)=O</smiles> is A diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has the role of Escherichia coli metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-aminoalaninate . It is also related to or classified as alanine derivative , beta-amino acid , diamino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has a role as an antifungal agrochemical. It is a member of thiophenes, an organosilicon compound, a monocarboxylic acid amide, an olefinic compound and an amide fungicide.


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O([C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O</smiles> is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose.


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. 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 dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC=CC=C1CC=NO</smiles> <smiles>C1=CC=CC=C1CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. Its functional parent is phenylacetaldehyde . It is also related to or classified as aldoxime  .


The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine.


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1</smiles> <smiles>CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1</smiles> is A monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as monohydroxyflavanone .


The molecule <smiles>CCOC(N)=O</smiles> <smiles>CCOC(N)=O</smiles> is A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has the role of mutagen . It has the role of fungal metabolite . It is also related to or classified as carbamate ester .


The molecule <smiles>CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9S,10R)-dihydroxyoctadecanoic acid.


The molecule <smiles>C/C(=C(\\C)/C(=O)[O-])/C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.


The molecule <smiles>COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1</smiles> <smiles>COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1</smiles> is A member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as aromatic ether .


The molecule <smiles>O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C</smiles> <smiles>O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C</smiles> is Calbistrin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-).


The molecule <smiles>COc1ccc(CC=C)cc1OC</smiles> <smiles>COc1ccc(CC=C)cc1OC</smiles> is O-methyleugenol. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> <smiles>COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> is A member of the class of phenazines that is phenazine substituted by a hydroxy group at position 1 and a methoxy groups at position 6. It is a bacterial metabolite found in Streptomyces thioluteus and exhibits weak antibacterial activity. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as organic hydroxy compound , aromatic ether , phenazines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> <smiles>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid and a L-methionine. It is a conjugate acid of a gamma-Glu-Met(1-).


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO</smiles> is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is rubiarbonol A . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , triol , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O</smiles> is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has a role as a fungal metabolite and a Chaetomium metabolite. It is an aromatic ether and a trihydroxyanthraquinone.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 2,3-dihydroxy-2,3-dihydrobenzoic acid . It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) . It is also related to or classified as aroyl-CoA .


The molecule <smiles>Cc1cc(O)cc(O)c1C([O-])=O</smiles> <smiles>Cc1cc(O)cc(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the  conjugate base of o-orsellinic acid. It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C</smiles> <smiles>CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C</smiles> is A tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of radical scavenger . Its functional parent is kaempferol . It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1</smiles> <smiles>CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1</smiles> is 3,4,5-trihydroxy-6-{[5-methoxy-2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-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 flavonoids .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8R,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@@H](C(=O)O)N)O)/CCO</smiles> is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.


The molecule <smiles>CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> <smiles>CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is also related to or classified as organoiodine compound  . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12</smiles> <smiles>OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12</smiles> is A member of the class of phenazines that is phenazine substituted by hydroxy groups at positions 1 and 6. It has the role of biological pigment . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as phenazines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)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)C(=O)[O-])O)OS(=O)(=O)[O-])O)O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc2N(O)C(=O)C(O)Oc2c1</smiles> <smiles>COc1ccc2N(O)C(=O)C(O)Oc2c1</smiles> is A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has the role of allelochemical . It has the role of plant metabolite . Its functional parent is DIBOA .   It is also related to or classified as lactol  . It is also related to or classified as cyclic hydroxamic acid , aromatic ether , benzoxazine .


The molecule <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23</smiles> <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23</smiles> is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . Its functional parent is aporphine .  It is also related to or classified as phenols  . It is also related to or classified as aporphine alkaloid , aromatic ether .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.


The molecule <smiles>[115Sn]</smiles> is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.


The molecule <smiles>OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has the role of phytotoxin . Its functional parent is beta-D-glucose . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as C-nitro compound .


The molecule <smiles>Oc1ccc(Cl)cc1Cl</smiles> <smiles>Oc1ccc(Cl)cc1Cl</smiles> is A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4. It is also related to or classified as dichlorophenol .


The molecule <smiles>CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC</smiles> is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-talopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-talopyranose  .


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC</smiles> is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is A bile acid taurine conjugate of  cholic acid that usually occurs as the sodium salt of bile in mammals. It has the role of human metabolite . Its functional parent is cholic acid . It is a conjugate acid of taurocholate . It is also related to or classified as bile acid taurine conjugate , amino sulfonic acid .


The molecule <smiles>[H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2</smiles> <smiles>[H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2</smiles> is A sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is laurinterol .  It is also related to or classified as phenols  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(C(C(C(=O)O)O)O)O</smiles> is a hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. It is a hydroxy monocarboxylic acid and a triol. It derives from a valeric acid.


The molecule <smiles>C1=CC(=CN=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N</smiles> is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. 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 diol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C(=O)[O-].[NH4+]</smiles> is the ammonium salt of formic acid. It has a role as a buffer. It derives from a formic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.


The molecule <smiles>[H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2</smiles> <smiles>[H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2</smiles> is A sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity,. It has the role of metabolite . It has the role of antibacterial agent . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC</smiles> is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)OC</smiles> is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O</smiles> is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has the role of plant metabolite . It is a conjugate acid of epi-progoitrin(1-) . It is also related to or classified as xi-progoitrin  .


The molecule <smiles>O=C(N)C=1NN=C(C1O)[C@H]2O[C@H](CO)[C@H]([C@H]2O)O</smiles> <smiles>O=C(N)C=1NN=C(C1O)[C@H]2O[C@H](CO)[C@H]([C@H]2O)O</smiles> is Pyrazomycin B. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as pyrazoles .


The molecule <smiles>CCC(CC(=O)C(=O)[O-])O</smiles> is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent . 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 diol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1</smiles> <smiles>CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1</smiles> is montelukast(1-).   It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as aliphatic sulfide , quinolines .


The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.


The molecule <smiles>[H][C@]12CC[C@@](C)(c3cc(c(C)cc3O)-c3cc(c(O)cc3C)[C@]3(C)CC[C@]4([H])C[C@]34C)[C@@]1(C)C2</smiles> <smiles>[H][C@]12CC[C@@](C)(c3cc(c(C)cc3O)-c3cc(c(O)cc3C)[C@]3(C)CC[C@]4([H])C[C@]34C)[C@@]1(C)C2</smiles> is A sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of algal metabolite .   It is also related to or classified as phenols  . It is also related to or classified as biphenyls , sesquiterpenoid .


The molecule <smiles>C(COP(=O)([O-])[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phospho-L-homoserine.


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)N)O)O2</smiles> is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]11CCC(C)=C1C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]11CCC(C)=C1C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A diterpene produced by a bacterial diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as carbotetracyclic compound , polycyclic olefin .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a glycoside and a disaccharide derivative.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. 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 diol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)CO)C</smiles> <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)CO)C</smiles> is Bisdethiobis(methylthio)gliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1</smiles> <smiles>COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1</smiles> is A cyclic hydroxamic acid that is  DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is DIMBOA . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cyclic hydroxamic acid , benzoxazine .


The molecule <smiles>[H][C@@]1(CC[C@H](O)[C@H](C)O1)O[C@@]12CO[C@]3(CC(=O)O[C@@]13C(=O)c1c(O)c3c4CN(C)C(=O)c4c(O)cc3cc1C2=O)OC</smiles> <smiles>[H][C@@]1(CC[C@H](O)[C@H](C)O1)O[C@@]12CO[C@]3(CC(=O)O[C@@]13C(=O)c1c(O)c3c4CN(C)C(=O)c4c(O)cc3cc1C2=O)OC</smiles> is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . Its functional parent is L-rhodinose . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterohexacyclic compound , trideoxyhexose derivative .


The molecule <smiles>[H]C(=O)C1=CC(OC)=C(O)C=C1</smiles> <smiles>[H]C(=O)C1=CC(OC)=C(O)C=C1</smiles> is A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has the role of antioxidant . It has the role of flavouring agent . It has the role of anticonvulsant . It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , monomethoxybenzene .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, an organic iodide salt, an ammonium salt, a cyanine dye and a member of quinolines. It contains a Yo-Pro-3(2+).


The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[NH+](C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CC[NH+]9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , tetrol , cyclic terpene ketone .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.


The molecule <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1</smiles> <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1</smiles> is 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It is a conjugate acid of 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(2-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate , aminopyrimidine , hydroxypyrimidine .


The molecule <smiles>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@H](C=C1C)O)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC2=C(O)C(=C(OC)C(C2=O)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@H](C=C1C)O)OC)OC(=O)N)C)C)C</smiles> is Geldanamycin D. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N2</smiles> <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . Its functional parent is D-glyceric acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as macrocycle  .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxododecanoyl)homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxododecanoyl)-D-homoserine lactone.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-CoA(4-).


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Oc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4O</smiles> <smiles>Oc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4O</smiles> is A berberine alkaloid that is  berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has the role of metabolite . Its functional parent is berbine . It is also related to or classified as berberine alkaloid , polyphenol , organic heterotetracyclic compound .


The molecule <smiles>C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN</smiles> is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2</smiles> <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . Its functional parent is D-glyceric acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as macrocycle  .


The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O</smiles> <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O</smiles> is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a member of the class of dihydrochalcones that is the 2-C-beta-D-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, Aspalathus linearis (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity. It has a role as a hypoglycemic agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor, an antioxidant and a plant metabolite. It is a C-glycosyl compound, a catechol, a member of dihydrochalcones, a polyphenol and a polyketide.


The molecule <smiles>CN1C(=O)C=C(S1)Cl</smiles> is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.


The molecule <smiles>C12=C(C(C=3[C@@]4([C@](O[C@@H](C3C1=O)C)(CC(O4)=O)[H])[H])=O)C=CC(=C2O)[C@@]5(O[C@@H]([C@H]([C@@H](C5)N(C)C)O)C)[H]</smiles> <smiles>C12=C(C(C=3[C@@]4([C@](O[C@@H](C3C1=O)C)(CC(O4)=O)[H])[H])=O)C=CC(=C2O)[C@@]5(O[C@@H]([C@H]([C@@H](C5)N(C)C)O)C)[H]</smiles> is Medermycin.  It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as p-quinones .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.


The molecule <smiles>C[C@@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)[O-]</smiles> is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate base of a (S)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyrate.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , tetrol , cyclic terpene ketone .


The molecule <smiles>CC(N)CCC(N)C(O)=O</smiles> <smiles>CC(N)CCC(N)C(O)=O</smiles> is 2,5-diaminohexanoic acid. Its functional parent is hexanoic acid . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2</smiles> is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.


The molecule <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2CC=CC=CC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2CC=CC=CC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> is Heronamide D. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite . Its functional parent is D-glyceric acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as macrocycle  .


The molecule <smiles>C[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a L-rhamnulose 1-phosphate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate.


The molecule <smiles>CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CO</smiles> is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane.


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO</smiles> is A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has the role of schistosomicide drug . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>CC(C)NC1=NC(=NC(=N1)SC)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.


The molecule <smiles>[H][C@@]12CCc3cc(C(C)C)c(O)cc3C[C@@]1(O)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCc3cc(C(C)C)c(O)cc3C[C@@]1(O)CCCC2(C)C</smiles> is A diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of diphenylacetic acid and the hydroxy group of 4-hydroxy-N-methylpiperidine. It has a role as a muscarinic antagonist. It is a carboxylic ester, a member of piperidines and a tertiary amino compound.


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CS)N</smiles> is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine.


The molecule <smiles>CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O</smiles> is a serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension It has a role as a prodrug, a vasoconstrictor agent and an antihypertensive agent. It is a catechol and a L-tyrosine derivative.