The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is A derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. Its functional parent is (Kdo)2-lipid A (E. coli) . It is a conjugate acid of phosphoethanolamine-Kdo2-lipid A(6-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a cholestanoid that is 5alpha-cholesta-8,14-dien-3beta-ol bearing two additional methyl substituents at position 4. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.


The molecule <smiles>C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O</smiles> is a 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-7,8-dihydrobiopterin.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)C</smiles> is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O</smiles> is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from a cis-vaccenic acid.


The molecule <smiles>CC[C@H](C)CCCCCO</smiles> is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8S,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=C(C=C2)F)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4</smiles> <smiles>C1CCC(C1)NC(=O)C(C2=CC=C(C=C2)F)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4</smiles> is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4</smiles> is N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide.   It is also related to or classified as sulfonamide  . It is also related to or classified as 1,4-naphthoquinones , piperidines .


The molecule <smiles>CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-).


The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]</smiles> is the hydrochloride salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug and a local anaesthetic. It is a hydrochloride and an organoammonium salt. It contains a diphenhydramine.


The molecule <smiles>C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.


The molecule <smiles>Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12</smiles> <smiles>Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12</smiles> is A organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound , polycyclic heteroarene , indole alkaloid .


The molecule <smiles>ClCC(=O)N(NC(=O)NC1=CC=CC=C1)C2=CC=CC=C2</smiles> <smiles>ClCC(=O)N(NC(=O)NC1=CC=CC=C1)C2=CC=CC=C2</smiles> is 2-(Chloroacetyl)-N,2-diphenylhydrazinecarboxamide. It has the role of anticoronaviral agent . It is also related to or classified as ureas .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-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>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)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)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,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-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C1CC[NH+](CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.


The molecule <smiles>COC(=O)/C(=C/C(=O)[O-])/CC(=O)[O-]</smiles> is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2E)-3-(methoxycarbonyl)pent-2-enedioic acid.


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)Cl.[I-]</smiles> is halogenated cyanine compound that binds nucleic acids. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylethanolamine  .


The molecule <smiles>S(CC(=O)NC1=NON=C1[N+]([O-])=O)C=2N=CC=CC2</smiles> <smiles>S(CC(=O)NC1=NON=C1[N+]([O-])=O)C=2N=CC=CC2</smiles> is N-(4-Nitro-1,2,5-oxadiazol-3-yl)-2-pyridin-2-ylsulfanylacetamide. It has the role of anticoronaviral agent . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-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>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O</smiles> is a thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has a role as a human metabolite. It derives from a thromboxane B2. It is a conjugate acid of an 11-dehydro-thromboxane B2(1-).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).


The molecule <smiles>BrC1=CC=C(C(=O)CN2N=NC=3C2=CC=CC3)C=C1</smiles> <smiles>BrC1=CC=C(C(=O)CN2N=NC=3C2=CC=CC3)C=C1</smiles> is 2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone. It has the role of anticoronaviral agent . It is also related to or classified as aromatic ketone .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a trihydroxyflavone and a sophoroside.


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.


The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)[O-])O</smiles> is the conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid. It derives from a propionate. It is a conjugate base of a (R)-3-(5-benzyloxyindol-3-yl)lactic acid.


The molecule <smiles>C1=CC(=CC=C1/C=C\\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)[O-])O</smiles> is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E.


The molecule <smiles>Oc1c(Cl)c(Cl)cc(Cl)c1Cl</smiles> <smiles>Oc1c(Cl)c(Cl)cc(Cl)c1Cl</smiles> is the 2,3,5,6-isomer of tetrachlorophenol. It is a conjugate acid of 2,3,5,6-tetrachlorophenolate . It is also related to or classified as tetrachlorophenol .


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> is A 9-octadecenoic acid and the trans-isomer of oleic acid. It has the role of food component . It is a conjugate acid of Octadec-9-enoic acid anion . It is a conjugate acid of elaidate . It is also related to or classified as octadec-9-enoic acid  .


The molecule <smiles>COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O</smiles> <smiles>COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O</smiles> is A fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as xanthenes .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> is N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(=C[NH+]([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-).


The molecule <smiles>CCCCCCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. It has a role as a human metabolite. It is a medium-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of an undecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. Its functional parent is beta-D-xylose . It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as glycoside  . It is also related to or classified as glycosylxylose .


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1(CC2=C(CO1)SC3=NC(=NC(=C23)NCCN(C)C)SC)C</smiles> <smiles>CCC1(CC2=C(CO1)SC3=NC(=NC(=C23)NCCN(C)C)SC)C</smiles> is N-[6-ethyl-6-methyl-2-(methylthio)-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O</smiles> is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a (1R,2R,3R)-prephytoene diphosphate.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)O)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a diol.


The molecule <smiles>O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> <smiles>O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)\C=C(/O)C(O)=O</smiles> <smiles>OC(=O)\C=C(/O)C(O)=O</smiles> is A dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group. Its functional parent is butenedioic acid . It is a conjugate acid of enol-oxaloacetate .  It is also related to or classified as enol  . It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as dicarboxylic fatty acid , C4-dicarboxylic acid , dicarboxylic acid .


The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol.


The molecule <smiles>NC1(CC1)C([O-])=O</smiles> <smiles>NC1(CC1)C([O-])=O</smiles> is an alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxytetradecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a (S)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1[C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)O)C(C)C)C)O)C</smiles> is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>CC(C)=CCCC(=O)CC(O)=O</smiles> <smiles>CC(C)=CCCC(=O)CC(O)=O</smiles> is A monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position.    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , branched-chain fatty acid , 3-oxo monocarboxylic acid , oxo fatty acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N12C(=CC(=NC1=CC=N2)COC)N(C[C@@H](CO)O)C</smiles> <smiles>N12C(=CC(=NC1=CC=N2)COC)N(C[C@@H](CO)O)C</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine carrying a methoxymethyl substituent at C-5 and a [(2S)-2,3-dihydroxypropyl](methyl)amino group at C-7. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist . It is also related to or classified as pyrazolopyrimidine .


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)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.


The molecule <smiles>OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1</smiles> <smiles>OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1</smiles> is A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is also related to or classified as lactol  . It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5</smiles> is a neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has a role as a plant metabolite. It is a bridged compound, a member of benzodioxoles, an organic heterotricyclic compound, an enol ether, an enone, a neolignan, a cyclic ketone and a ring assembly.


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)O)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.


The molecule <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(OC)=CC=CC3</smiles> <smiles>BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(OC)=CC=CC3</smiles> is 4-Bromo-2-[3-(2-methoxyphenyl)acryloyl]phenyl 2-furoate. It has the role of anticoronaviral agent . It is also related to or classified as aromatic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO</smiles> is Spinacetin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSC[C@H]([C@H]([C@H](C=O)O)O)O</smiles> is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)OC)N</smiles> is a ribonucleoside 5'-monophosphate having methyl (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoate as the nucleobase. It is a ribonucleoside 5'-monophosphate and a methyl ester. It derives from a guanosine.


The molecule <smiles>C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C=CC(=O)OCC(=O)NC1=NC=C(C=C1)Cl</smiles> <smiles>CCOC(=O)C=CC(=O)OCC(=O)NC1=NC=C(C=C1)Cl</smiles> is 2-butenedioic acid O4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester O1-ethyl ester. It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\\C#N)/C(=O)NCCCC2=CC=CC=C2</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.


The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2S,4aS,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F</smiles> is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aminopyridine, an organochlorine compound, an aromatic ether, a monocarboxylic acid and an organofluorine compound.


The molecule <smiles>COC1=C(C=CC(=C1)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc2c1OC(=O)C2=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc2c1OC(=O)C2=C(C)C</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . 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 1-benzofurans .


The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)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\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)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 dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. Its functional parent is gentiobiose . Its functional parent is crocetin . It is a conjugate acid of beta-D-gentiobiosyl crocetin(1-) . It is also related to or classified as glycoside  . It is also related to or classified as dicarboxylic acid monoester , disaccharide derivative .


The molecule <smiles>[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. Its functional parent is malonamate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(=O)([C@@H]([NH3+])C)N1[C@H](C(=O)[O-])CCC1</smiles> <smiles>C(=O)([C@@H]([NH3+])C)N1[C@H](C(=O)[O-])CCC1</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). It is a N-acylglycine and a fatty amide. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadecatrienoylglycinate.


The molecule <smiles>C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> <smiles>C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> is A  cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has the role of metabolite . It has the role of anti-allergic agent . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as aliphatic nitrile  . It is also related to or classified as cyanogenic glycoside , monosaccharide derivative .


The molecule <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. Its functional parent is beta-D-glucose . Its functional parent is crocetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diester  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a trihydroxyflavone and a secondary alcohol.


The molecule <smiles>CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> is A carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has the role of antiviral agent . It has the role of metabolite . It has the role of anti-allergic agent .  It is also related to or classified as carboxylic ester  . It is also related to or classified as enol  . It is also related to or classified as hydroxy-1,4-naphthoquinone , benzodioxoles .


The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1</smiles> is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.


The molecule <smiles>CCCCCCCCCC(=O)CC1=CC(=C(C(=C1C=O)O)C)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde and a ketone.


The molecule <smiles>C\C=C(/C)CC\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> <smiles>C\C=C(/C)CC\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as enol  . It is also related to or classified as enoate ester  . It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. Its functional parent is beta-D-glucose . Its functional parent is crocetin . It is a conjugate acid of beta-D-glucosyl crocetin(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)O</smiles> is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has a role as a bacterial metabolite. It is an aza-steroid, a steroid acid and a 17-oxo steroid. It is a conjugate acid of a pyridinestrone-3-carboxylate.


The molecule <smiles>CC1(C)Oc2cc3oc4c(O)c5OC(C)(C)C=Cc5cc4c(=O)c3c(O)c2C=C1</smiles> <smiles>CC1(C)Oc2cc3oc4c(O)c5OC(C)(C)C=Cc5cc4c(=O)c3c(O)c2C=C1</smiles> is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has the role of antiviral agent . It has the role of metabolite . It is also related to or classified as polyphenol , cyclic ether , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=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)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-) . It is also related to or classified as beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp  .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is anthranilate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[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)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)C)[C@@H](C)CC</smiles> <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)C)[C@@H](C)CC</smiles> is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as benzamides , formamides .


The molecule <smiles>[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C</smiles> <smiles>[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C</smiles> is A tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is also related to or classified as sesquiterpene  . It is also related to or classified as tricyclic hydrocarbon .


The molecule <smiles>[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> <smiles>[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> is 2-N,6-O-disulfo-D-glucosamine. It is a conjugate acid of 2-N,6-O-disulfonato-D-glucosamine(2-) . It is also related to or classified as N-sulfoglucosamine  . It is also related to or classified as glucosamine sulfate .


The molecule <smiles>C(=O)(CNC(=O)C[NH3+])N[C@H](C(=O)[O-])[C@H](CC)C</smiles> <smiles>C(=O)(CNC(=O)C[NH3+])N[C@H](C(=O)[O-])[C@H](CC)C</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>C1=CC(=O)NC=C1O</smiles> is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite.


The molecule <smiles>COc1cc(OC)c2nc3occc3c(OC)c2c1</smiles> <smiles>COc1cc(OC)c2nc3occc3c(OC)c2c1</smiles> is Maculosidine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C[C@H](CCC=C(C)C)C1=CCC(C)=CC1</smiles> <smiles>C[C@H](CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A beta-curcumene that has R configuration at the chiral centre. It has the role of plant metabolite . It is also related to or classified as beta-curcumene  .


The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](O)C([O-])=O)O</smiles> <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](O)C([O-])=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 3-phenylpropionate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .


The molecule <smiles>[C@]12([C@@]([C@](OC1)(C3=CC(=C(C=C3)O)OC)O)(CO[C@@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@](OC1)(C3=CC(=C(C=C3)O)OC)O)(CO[C@@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> is A member of the class of pinoresinols that is (+)-pinoresinol carrying a hydroxy group at position 1S. It is also related to or classified as pinoresinol .


The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It derives from an oxacillin. It is a conjugate acid of a cloxacillin(1-).


The molecule <smiles>CC1CCCCOC1=O</smiles> <smiles>CC1CCCCOC1=O</smiles> is A epsilon-lactone that is  hexano-6-lactone substituted by a methyl group at position 3. Its functional parent is hexano-6-lactone . It is also related to or classified as epsilon-lactone .


The molecule <smiles>CC(CCC=C(C)C)C1=CCC(C)=CC1</smiles> <smiles>CC(CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is also related to or classified as sesquiterpene  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>NCCCCCC(=O)NCCCCCC([O-])=O</smiles> <smiles>NCCCCCC(=O)NCCCCCC([O-])=O</smiles> is N-(6-aminohexanoyl)-6-aminohexanoate. Its functional parent is hexanoate . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>[H]C(=CC(=O)NCCCCNC(N)=N)C1=CC=C(O)C=C1</smiles> <smiles>[H]C(=CC(=O)NCCCCNC(N)=N)C1=CC=C(O)C=C1</smiles> is A member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. Its functional parent is agmatine . Its functional parent is 4-coumaric acid .   It is also related to or classified as phenols  . It is also related to or classified as cinnamamides , guanidines .


The molecule <smiles>CC(C)C(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(C)O)C(=CC(=O)O2)C4=CC=CC=C4</smiles> is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.


The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)CC</smiles> <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)CC</smiles> is A cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .   It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as benzamides , formamides .


The molecule <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2</smiles> is an alpha-bergamotene that has (1S,5S,6R)-configuration. It is also related to or classified as alpha-bergamotene  .


The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6</smiles> <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6</smiles> is bis(molybdopterin)tungsten cofactor. It has the role of cofactor . It is also related to or classified as W-molybdopterin cofactor .


The molecule <smiles>C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O</smiles> <smiles>C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O</smiles> is coenzyme B. It has the role of coenzyme . It is a conjugate acid of coenzyme B(3-) . It is also related to or classified as L-threonine derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C(\\C)/C1=CC(=C(C(=O)O1)C)OC</smiles> is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone.


The molecule <smiles>C1(C2=C(O[C@@H](C1)C3=C(C=C(C=C3)O)O)C(=C(C=C2O)O)C[C@@H](CCC(=C)C)C(=C)C)=O</smiles> <smiles>C1(C2=C(O[C@@H](C1)C3=C(C=C(C=C3)O)O)C(=C(C=C2O)O)C[C@@H](CCC(=C)C)C(=C)C)=O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>CC1=CCC2C3C1C2(C)CCCC3(C)C</smiles> <smiles>CC1=CCC2C3C1C2(C)CCCC3(C)C</smiles> is A bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound .


The molecule <smiles>CCCCCCCC/C=C\\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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA It is a conjugate base of a (17Z)-hexacosenoyl-CoA.


The molecule <smiles>C1=C[C@H]([C@@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.


The molecule <smiles>C1(C2=C(O[C@@H](C1)C3=CC=C(C=C3)O)C(=C(C=C2O)O)C[C@@H](CCC(=C)C)C(=C)C)=O</smiles> <smiles>C1(C2=C(O[C@@H](C1)C3=CC=C(C=C3)O)C(=C(C=C2O)O)C[C@@H](CCC(=C)C)C(=C)C)=O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[H][C@@]12CC=C(C)[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]23C</smiles> <smiles>[H][C@@]12CC=C(C)[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]23C</smiles> is the (1R,2S,7R,8R)-enantiomer of alpha-longipinene. It has the role of metabolite . It is also related to or classified as alpha-longipinene  .


The molecule <smiles>CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-hydroxybutan-2-yl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of heptadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a heptadecanoyl-CoA.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@@H]3OC(=O)\C=C\C=C/[C@H](OC(=O)c4ccccc4)C4CCC(CC4)C[C@@](C)(O)[C@]4(O)[C@H]5O[C@]6(O[C@@H]4[C@]([H])([C@@H]4O[C@]4(CO)[C@@H](O)[C@@]13O)[C@]2(O6)[C@@H]5C)c1ccccc1</smiles> <smiles>[H][C@@]12C[C@H](C)[C@@H]3OC(=O)\C=C\C=C/[C@H](OC(=O)c4ccccc4)C4CCC(CC4)C[C@@](C)(O)[C@]4(O)[C@H]5O[C@]6(O[C@@H]4[C@]([H])([C@@H]4O[C@]4(CO)[C@@H](O)[C@@]13O)[C@]2(O6)[C@@H]5C)c1ccccc1</smiles> is A diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .   It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , terpene lactone .


The molecule <smiles>[H][C@]12CC=C(C)[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]23C</smiles> <smiles>[H][C@]12CC=C(C)[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]23C</smiles> is the (1S,2R,7S,8S)-enantiomer of alpha-longipinene. It has the role of metabolite . It is also related to or classified as alpha-longipinene  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It derives from a 7-oxoheptanoic acid and a hexadecanoic acid.


The molecule <smiles>CC[C@H](C)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of D-alloisoleucine; major species at pH 7.3. It is an enantiomer of a L-alloisoleucine zwitterion. It is a tautomer of a D-alloisoleucine.


The molecule <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\C=C\C=C/[C@H]1OC(=O)c1ccccc1)c1ccccc1)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\C=C\C=C/[C@H]1OC(=O)c1ccccc1)c1ccccc1)[C@@H]2C</smiles> is A diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has the role of insecticide . It has the role of metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .   It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , terpene lactone .


The molecule <smiles>OC(=O)OON=O</smiles> <smiles>OC(=O)OON=O</smiles> is A carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals. It is a conjugate acid of nitrosoperoxycarbonate(1-) . It is also related to or classified as organic peroxide , carbon oxoacid , nitroso compound .


The molecule <smiles>CN(C)c1ccc(N)cc1</smiles> <smiles>CN(C)c1ccc(N)cc1</smiles> is N,N-dimethyl-1,4-phenylenediamine. It is also related to or classified as diamine  . It is also related to or classified as substituted aniline .


The molecule <smiles>C[C@@H](NCC(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NCC(O)=O)C(O)=O</smiles> is A derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of N-(carboxylatomethyl)-D-alanine . It is also related to or classified as D-alanine derivative .


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)O)O</smiles> is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is an amino sugar, an amino disaccharide, a glucosamine oligosaccharide and a member of acetamides.


The molecule <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\C=C\C=C/[C@H]1OC(=O)CC(C)C)c1ccccc1)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\C=C\C=C/[C@H]1OC(=O)CC(C)C)c1ccccc1)[C@@H]2C</smiles> is A diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has the role of insecticide . It has the role of metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .  It is also related to or classified as ortho ester  . It is also related to or classified as terpene lactone .


The molecule <smiles>CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O</smiles> <smiles>CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. Its functional parent is uracil . It is also related to or classified as aliphatic sulfide , pyrimidone .


The molecule <smiles>C([C@@H](C(=O)O)O)C(=O)O</smiles> is an optically active form of malic acid having (S)-configuration. It is a conjugate acid of a (S)-malate(2-). It is an enantiomer of a (R)-malic acid.


The molecule <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\C=C\C=C/[C@H]1OC(=O)c1ccccc1)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\C=C\C=C/[C@H]1OC(=O)c1ccccc1)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C</smiles> is A diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has the role of acaricide . It has the role of metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .   It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , terpene lactone .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. It is also related to or classified as triterpene  . It is also related to or classified as apo carotenoid triterpenoid , polyene .


The molecule <smiles>COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(2-methoxyethyl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CC[N+](C)(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C</smiles> is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion.


The molecule <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\C=C\C=C/[C@H]1OC(=O)CC(C)C)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\C=C\C=C/[C@H]1OC(=O)CC(C)C)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C</smiles> is A diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has the role of insecticide . It has the role of metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .  It is also related to or classified as ortho ester  . It is also related to or classified as terpene lactone .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C</smiles> is A 4,4'-diapo-zeta-carotene in which the double bonds at positions 6, 8, 10, 12, 14, 16, and 18 have E- (trans-) geometry. It is also related to or classified as 4,4'-diapo-zeta-carotene  .


The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)C(=O)O</smiles> is a methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group. It is a methoxybenzoate and a hydroxybenzoate. It is a conjugate base of a syringic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C</smiles> is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite.


The molecule <smiles>C\C=C\C=C\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O</smiles> <smiles>C\C=C\C=C\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has the role of antibacterial agent . It has the role of Penicillium metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as polyene antibiotic .


The molecule <smiles>[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C</smiles> <smiles>[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is also related to or classified as triterpene  . It is also related to or classified as apo carotenoid triterpenoid , polyene .


The molecule <smiles>CN(C)(=O)c1ccccc1</smiles> <smiles>CN(C)(=O)c1ccccc1</smiles> is A member of the class of dimethylanilines that is N,N-dimethylaniline in which the tertiary amino group has been oxidised to give the corresponding N-oxide. Its functional parent is N,N-dimethylaniline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as dimethylaniline .


The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> is taurochenodeoxycholic acid-2,2,4,4-d4. It is also related to or classified as taurochenodeoxycholic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O</smiles> is a imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has a role as a metabolite. It is an imidazolidine-2,4-dione and a member of phenols. It derives from a hydantoin.


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CO[C@@]([H])(O[C@H]2[C@H](O)CO[C@@]([H])(O[C@H]3[C@H](C)O[C@@]([H])(O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O)[C@@](C)(C=O)[C@]7([H])CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CO[C@@]([H])(O[C@H]2[C@H](O)CO[C@@]([H])(O[C@H]3[C@H](C)O[C@@]([H])(O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O)[C@@](C)(C=O)[C@]7([H])CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the pentasaccharide derivative of quillaic acid. Isolated from the roots of Gypsophila oldhamiana, it exhibits immunomodulatory activity. It has the role of immunomodulator . It has the role of plant metabolite . Its functional parent is quillaic acid . It is also related to or classified as aldehyde  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , pentasaccharide derivative .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C</smiles> is A 4,4'-diapophytofluene in which the double bonds at positions 6, 8, 10, 12, 14, and 18 have E- (trans-) geometry. It is also related to or classified as 4,4'-diapophytofluene  .


The molecule <smiles>CC1=CC(=O)C(CC(O)=O)C1(C)C</smiles> <smiles>CC1=CC(=O)C(CC(O)=O)C1(C)C</smiles> is A 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. Its functional parent is acetic acid . It is a conjugate acid of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate . It is also related to or classified as 4-oxo monocarboxylic acid , cyclic ketone .


The molecule <smiles>C[C@@H]1C[C@H]2CC(=O)O[C@@]3(C1)[C@@]24CCCN3CCCC4=O</smiles> is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an anti-HIV-1 agent. It is an alkaloid, a lactone, a cyclic ketone, a bridged compound and an organic heterotetracyclic compound.


The molecule <smiles>COc1c2ccoc2nc2cc3OCOc3cc12</smiles> <smiles>COc1c2ccoc2nc2cc3OCOc3cc12</smiles> is Maculine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C</smiles> <smiles>[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is also related to or classified as triterpene  . It is also related to or classified as apo carotenoid triterpenoid , polyene .


The molecule <smiles>CN(C)c1ccccc1</smiles> <smiles>CN(C)c1ccccc1</smiles> is A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups.  It is also related to or classified as tertiary amine  . It is also related to or classified as dimethylaniline .


The molecule <smiles>CC(C)C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxy-4-methylpentanoic acid. It is a hydroxy fatty acyl-CoA, a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a (R)-2-hydroxy-4-methylpentanoic acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoyl-CoA(4-).


The molecule <smiles>C[C@@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O[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>C[C@@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O[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 quercetin O-glycoside that consists of quercetin  attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . Its functional parent is beta-D-allose . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as quercetin O-glycoside .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is A 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry. It is also related to or classified as 4,4'-diapophytoene  .


The molecule <smiles>CC(C)OC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has a role as an anti-estrogen and a human xenobiotic metabolite. It is a phthalic acid monoester and an isopropyl ester. It derives from a propan-2-ol.


The molecule <smiles>C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC([C@H](C2)O)(C)C)C</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has a role as a metabolite and an antiprotozoal drug. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A  quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A 4,4'-diapophytoene in which the double bonds at positions 6, 10, 12, 14, and 18 have E- (trans-) geometry. It is also related to or classified as 4,4'-diapophytoene  .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O</smiles> is N-acetyl-L-gamma-glutamyl phosphate. It has the role of Escherichia coli metabolite . Its functional parent is L-gamma-glutamyl phosphate . It is a conjugate acid of N-acetyl-L-gamma-glutamyl phosphate(3-) . It is also related to or classified as L-glutamic acid derivative .


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[C@H](CO)[C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)O[C@H](CO)[C@H]([C@H]3[C@@H]([C@H](CC(O3)(C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O</smiles> is A quercetin O-glycoside that consists of quercetin attached to a (2'',3''-digalloyl)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Euphorbia lunulata, it exhibits insulin-like activity. It has the role of plant metabolite . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as gallate ester , quercetin O-glycoside .


The molecule <smiles>[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C</smiles> <smiles>[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is also related to or classified as triterpene  . It is also related to or classified as apo carotenoid triterpenoid , polyene .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of stearic acid with the primary amino group of serotonin. It has been found in the jejunum and ileum of pigs and mice. It derives from an octadecanoic acid.


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-4-coumaric acid . It is also related to or classified as cinnamate ester , quercetin O-glucoside .


The molecule <smiles>[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O</smiles> <smiles>[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O</smiles> is A pentacyclic triterpenoid that is lupane in which the hydrogens at the 3beta and 20 positions are substituted by hydroxy groups.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O</smiles> is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoylanthranilate.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C2=CC=C(C=C2)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C2=CC=C(C=C2)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> is A quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-4-coumaric acid . It is also related to or classified as cinnamate ester , disaccharide derivative , quercetin O-glucoside .


The molecule <smiles>COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O</smiles> <smiles>COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O</smiles> is A hydroxyisoflavanone that is isoflavanone bearing  hydroxy groups at the 2 and 7  positions, and a methoxy group at the 4' position. It is also related to or classified as lactol  . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> <smiles>CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-methoxybutan-2-yl)isolongifol-5-ene. It has the role of fragrance . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>CCC(C)(CCCC(C)C=O)OC</smiles> <smiles>CCC(C)(CCCC(C)C=O)OC</smiles> is 6-methoxy-2,6-dimethyloctanal. It has the role of fragrance . It is also related to or classified as aldehyde  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, a member of resorcinols and an aromatic ether. It derives from a coumarin.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C=2C=CC(=C(C2)O)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C=2C=CC(=C(C2)O)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> is A quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from  Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has the role of metabolite . It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . Its functional parent is trans-caffeic acid . It is also related to or classified as cinnamate ester , disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> is A molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of molybdopterin adenine dinucleotide(3-) . It is also related to or classified as molybdopterin dinucleotide .


The molecule <smiles>CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3</smiles> <smiles>CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3</smiles> is 5-(2-hydroxyethyl)isolongifol-4-ene. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as isolongifolane sesquiterpenoid .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is A cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has the role of bacterial metabolite . Its functional parent is cholest-4-en-3-one .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 25-hydroxy steroid , cholestanoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCC</smiles> is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid.


The molecule <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has the role of antimicrobial agent . It has the role of proteasome inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[O-]C(=O)CN(C(C[NH3+])=O)C</smiles> <smiles>[O-]C(=O)CN(C(C[NH3+])=O)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C(=O)([C@@H]([NH3+])CC(C)C)N1[C@H](C(=O)[O-])CCC1</smiles> <smiles>C(=O)([C@@H]([NH3+])CC(C)C)N1[C@H](C(=O)[O-])CCC1</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Pro. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 3-glucosiduronic acid.


The molecule <smiles>CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a prenyl group at position 3' and a 6-methyl-6-(4-methylpent-3-en-1-yl)-3,6-dihydro-2H-pyran ring fused across positions 5' and 6' It has a role as a plant metabolite. It is a member of chalcones, a chromenol and a polyphenol.


The molecule <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has the role of antimicrobial agent . It has the role of proteasome inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>[O-]C(=O)OON=O</smiles> <smiles>[O-]C(=O)OON=O</smiles> is A carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is also related to or classified as carbon oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is alpha-D-glucosamine 1-phosphate . It is a conjugate acid of N-acetyl-alpha-D-glucosamine 1-phosphate(2-) . It is also related to or classified as 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate  .


The molecule <smiles>C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is a tetrachlorobiphenyl and a dichlorobenzene.


The molecule <smiles>C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of piperidines, an organofluorine compound, an aminopyrimidine and a member of imidazoles.


The molecule <smiles>OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1OC(=O)CCc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1OC(=O)CCc1ccc(O)c(O)c1)C(O)=O</smiles> is Tungtungmadic acid. It has the role of metabolite . It is also related to or classified as quinic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as 2-hydroxydocosanoyl. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine  .


The molecule <smiles>C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)O)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CN(C(=O)C=C7)C)C</smiles> is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a member of methylpyridines, a pyridine alkaloid, a pyridone and a sesquiterpene alkaloid. It derives from an evonine.


The molecule <smiles>[H][C@@]12C=C(C)[C@]3([H])\C=C\C=C\[C@H](C)[C@@H](O)\C(=C\CCC[C@@H](C)OC(=O)[C@]3(C)[C@@]1([H])CC[C@H](C)[C@H]2O)C(O)=O</smiles> <smiles>[H][C@@]12C=C(C)[C@]3([H])\C=C\C=C\[C@H](C)[C@@H](O)\C(=C\CCC[C@@H](C)OC(=O)[C@]3(C)[C@@]1([H])CC[C@H](C)[C@H]2O)C(O)=O</smiles> is A 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1. It has the role of metabolite . It has the role of antitubercular agent . It has the role of antimicrobial agent . It is also related to or classified as macrolide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/2,3-OH-24:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>[H]C(=O)N(C)C</smiles> <smiles>[H]C(=O)N(C)C</smiles> is A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has the role of geroprotector . It has the role of polar aprotic solvent . It has the role of hepatotoxic agent . Its functional parent is formamide . It is also related to or classified as volatile organic compound , formamides .


The molecule <smiles>CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]</smiles> is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It contains a dodecyl(triphenyl)phosphonium.


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](C\C=C(\C)C(C)=C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](C\C=C(\C)C(C)=C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> is A  triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as acetate ester  . It is also related to or classified as triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/2-OH-24:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OCC=C(C)C)C</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCC(C)CCC1(C(CCC2C1CCCC2(C)C)C)C</smiles> is a diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is a diterpene and a terpenoid fundamental parent.


The molecule <smiles>COC(=O)CC1C(=O)CCC(C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> <smiles>COC(=O)CC1C(=O)CCC(C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> is A sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has the role of anti-HIV agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridines , sesquiterpene alkaloid , terpene lactone , macrocyclic lactone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide  compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/2-OH-26:0) . It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide  .


The molecule <smiles>CCCC/C(=C/C(=O)O)/Br</smiles> is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid.


The molecule <smiles>C(CCCCCCCCO)CCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid.


The molecule <smiles>COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cccnc3[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> <smiles>COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cccnc3[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> is A  sesquiterpene alkaloid  with anti-HIV activity isolated from Tripterygium hypoglaucum. It has the role of anti-HIV agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridines , sesquiterpene alkaloid , terpene lactone , macrocyclic lactone .