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](O)[C@@H](CO)O[C@@]1([H])O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@]2(C)CC[C@H](O2)C(C)(C)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</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](O)[C@@H](CO)O[C@@]1([H])O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@]2(C)CC[C@H](O2)C(C)(C)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</smiles> is Majonoside-R1. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleic acid.


The molecule <smiles>CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is also related to or classified as piperidinecarboxamide , tertiary amino compound , aromatic amide .


The molecule <smiles>C1=C(ONC1=O)CN</smiles> is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a primary amino compound and an alkaloid.


The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])[NH3+])O</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.


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](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]2([H])[C@]([H])(CC[C@@]32C)C(\C)=C\CC=C(C)C)C1(C)C</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](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]2([H])[C@]([H])(CC[C@@]32C)C(\C)=C\CC=C(C)C)C1(C)C</smiles> is Ginsenoside Rg5. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O</smiles> is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.


The molecule <smiles>O.Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>O.Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of dextrobupivacaine hydrochloride. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate  .


The molecule <smiles>C[C@@H]([C@H](P(=O)([O-])[O-])SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is an organophosphonate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate.


The molecule <smiles>CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O</smiles> is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is (20S)-protopanaxadiol .   It is also related to or classified as glycoside  . It is also related to or classified as tetracyclic triterpenoid , ginsenoside .


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


The molecule <smiles>[I-]</smiles> is a halide anion and a monoatomic iodine. It has a role as a human metabolite. It is a conjugate base of a hydrogen iodide.


The molecule <smiles>O.Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>O.Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has the role of local anaesthetic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of adrenergic antagonist . It has the role of amphiphile . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate  .


The molecule <smiles>C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. It is a 26-oxo steroid, a cholestanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.


The molecule <smiles>O(C=1C=CC2=C(C1)C(=NC(=C2O)C(NCC(O)=O)=O)C)C=3C=CC=CC3</smiles> <smiles>O(C=1C=CC2=C(C1)C(=NC(=C2O)C(NCC(O)=O)=O)C)C=3C=CC=CC3</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has the role of EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor . It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor . It is also related to or classified as N-acylglycine  . It is also related to or classified as isoquinolines , aromatic ether .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C</smiles> is A ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant . It has the role of plant metabolite .   It is also related to or classified as glycoside  . It is also related to or classified as tetracyclic triterpenoid , ginsenoside .


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


The molecule <smiles>C[C@H](C(=O)[O-])[NH2+][C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine.


The molecule <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O</smiles> <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O</smiles> is A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. Its functional parent is avermectin B1b . It is also related to or classified as macrocyclic lactone , spiroketal .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp.


The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively.  It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 50:1  .


The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)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>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)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 ginsenoside found in Panax ginseng and Panax japonicus var. major that is ginsenoside Rd in which the beta-D-glucopyranoside group at position 20 is replaced by a beta-D-glucopyranosyl-beta-D-glucopyranoside group. It has the role of anti-inflammatory drug . It has the role of radical scavenger . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of anti-obesity agent . It has the role of plant metabolite . Its functional parent is ginsenoside Rd .   It is also related to or classified as glycoside  . It is also related to or classified as tetracyclic triterpenoid , ginsenoside .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O</smiles> is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(1-).


The molecule <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O</smiles> <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O</smiles> is A macrocyclic lactone that is avermectin B1a in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the major component of ivermectin. Its functional parent is avermectin B1a . It is also related to or classified as macrocyclic lactone , spiroketal .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N</smiles> is a dipeptide composed of L-leucine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC(=O)C2=CC=CC=C2N)C3=CC=C(C=C3)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and a substituted aniline.


The molecule <smiles>CC(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCCCN)C(O)=O</smiles> is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has the role of human metabolite . It is also related to or classified as acetyl-L-lysine .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of vulnerary . It has the role of plant metabolite . Its functional parent is (20S)-ginsenoside Rg3 . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , ginsenoside .


The molecule <smiles>CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has the role of plant metabolite . It is also related to or classified as fenchane monoterpenoid .


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprised of four D-arabinose residues connected by alpha(1->5) linkages. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a 12(R)-HPETE and a methyl arachidonate. It is an enantiomer of a 12(S)-HPETE methyl ester.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Oleanolic acid 28-O-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC</smiles> is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine.


The molecule <smiles>C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> <smiles>C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. Its functional parent is D-galactopyranose . It is also related to or classified as monocarboxylic acid , monosaccharide derivative .


The molecule <smiles>CC(=O)OCC[C@@H](N)C(O)=O</smiles> <smiles>CC(=O)OCC[C@@H](N)C(O)=O</smiles> is the O-acetyl derivative of D-homoserine. Its functional parent is D-homoserine . It is also related to or classified as O-acetylhomoserine  .


The molecule <smiles>CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O</smiles> is a hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has a role as a siderophore and a bacterial metabolite. It is a hydroxamic acid and a 2-hydroxy carboxylic acid. It derives from a citric acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It is a conjugate acid of dATP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)F</smiles> <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)F</smiles> is A 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OC</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OC</smiles> is Pseudoginsenoside RT1 methyl ester. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is a member of quinazolines, a member of pyrrolidines and a member of pyridines.


The molecule <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> is A phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine  . It is also related to or classified as 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]</smiles> is a quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It is a quaternary ammonium salt and an organic chloride salt.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</smiles> is Pseudoginsenoside RT1. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CNC(=O)C1=CN=CC=C1</smiles> is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It derives from a nicotinamide.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyoctadecatrienoate, a hydroperoxy polyunsaturated fatty acid anion and a (2R)-2-hydroperoxy fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroperoxy-alpha-linolenic acid.


The molecule <smiles>N1(C(N(C(S1)=O)CC=2C=CC=CC2)=O)C</smiles> <smiles>N1(C(N(C(S1)=O)CC=2C=CC=CC2)=O)C</smiles> is A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as benzenes , thiadiazolidine .


The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)(O)O)O)O)O)O</smiles> is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-).


The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Chikusetsusaponin-Ib. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCCCCC/C=C(\\CCCCCCCC(=O)O)/[N+](=O)[O-]</smiles> is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid.


The molecule <smiles>CC(C)C(O)C([O-])=O</smiles> <smiles>CC(C)C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C(C(=O)[O-])(Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid.


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](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</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](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</smiles> is Chikusetsusaponin-V. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O[C@@]2([C@H]([C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)O)C(=O)O</smiles> is a disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides.


The molecule <smiles>COC(=O)CCC(=O)CN</smiles> <smiles>COC(=O)CCC(=O)CN</smiles> is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of prodrug . Its functional parent is 5-aminolevulinic acid . It is also related to or classified as delta-amino acid ester .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)[O-]</smiles> is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic CMP.


The molecule <smiles>CC(C)C(=C)C\C=C(\C)C=O</smiles> <smiles>CC(C)C(=C)C\C=C(\C)C=O</smiles> is A hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer). It is also related to or classified as hexadienal .


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])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@H]1O[C@]1([H])O[C@@H](CO)[C@H](O)[C@H]1O)C(O)=O</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])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@H]1O[C@]1([H])O[C@@H](CO)[C@H](O)[C@H]1O)C(O)=O</smiles> is Stipuleanoside R2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base.


The molecule <smiles>[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1</smiles> <smiles>[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1</smiles> is A pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist .  It is also related to or classified as carboxamidine  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.


The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> <smiles>CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of anti-allergic agent . It has the role of gastrointestinal drug . It has the role of antipruritic drug .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidines .


The molecule <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl</smiles> <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazoles , aromatic amide .


The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=O)C=CC(=O)C5=C4)(OC2)O)C</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from a 1,4-naphthoquinone.


The molecule <smiles>COCC(=O)N([C@@H](C)C(=O)OC)c1c(C)cccc1C</smiles> <smiles>COCC(=O)N([C@@H](C)C(=O)OC)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O)N</smiles> is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-).


The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\\[O-])/Cl)Cl</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid. It is a conjugate base of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N</smiles> is A cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. Its functional parent is validamine . It is a conjugate acid of validamine 7-phosphate(1-) . It is also related to or classified as cyclitol phosphate , amino cyclitol .


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC</smiles> is Chikusetsusaponin-IVa butyl ester. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C=1C=C(S(=O)(C2=NC(=CC=C2[N+](=O)[O-])OC)=O)C=CC1</smiles> <smiles>C=1C=C(S(=O)(C2=NC(=CC=C2[N+](=O)[O-])OC)=O)C=CC1</smiles> is 2-(Benzenesulfonyl)-6-methoxy-3-nitropyridine. It has the role of anticoronaviral agent . It is also related to or classified as sulfonic acid derivative .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.


The molecule <smiles>COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C</smiles> <smiles>COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C</smiles> is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group.  It is also related to or classified as methyl ester  . It is also related to or classified as ether  . It is also related to or classified as carboxamide  . It is also related to or classified as alanine derivative , aromatic amide .


The molecule <smiles>C(CSSCCN)N</smiles> is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine.


The molecule <smiles>CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is A fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4.  It is also related to or classified as enone  . It is also related to or classified as fenchane monoterpenoid .


The molecule <smiles>C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C</smiles> <smiles>C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is succinate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 2-isopropylmalate .


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> is Chikusetsusaponin-IVa methyl ester. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 36:2(1-)  .


The molecule <smiles>[O-]C(=O)\C=C/C(=CC([O-])=O)/C=C\C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C(=CC([O-])=O)/C=C\C([O-])=O</smiles> is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N</smiles> is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion.


The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O</smiles> is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is Chikusetsusaponin-IVa. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1(=NC(N(C=C1)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O)=O)N</smiles> <smiles>C1(=NC(N(C=C1)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O)=O)N</smiles> is A triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of DNA synthesis inhibitor . It has the role of apoptosis inducer . It is also related to or classified as primary allylic alcohol  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has a role as a mouse metabolite. It is a sphingomyelin 44:0 and a N-acylsphinganine-1-phosphocholine.


The molecule <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6</smiles> <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6</smiles> is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has the role of cofactor . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(O)=O</smiles> <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(O)=O</smiles> is Chikusetsusaponin-IV. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C</smiles> is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.


The molecule <smiles>Cc1c(CCC(O)=O)c2C=c3c(\C=C\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2C=c3c(\C=C\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O</smiles> is A ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a conjugate acid of ferroheme d1(4-) .   It is also related to or classified as diketone  . It is also related to or classified as tetracarboxylic acid , ferroheme , metallochlorin .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O</smiles> is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifungal agrochemical. It is an antibiotic antifungal drug, an antibiotic fungicide and a member of streptomycins. It derives from a streptidine. It is a conjugate base of a streptomycin(3+).


The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OCCCC</smiles> <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OCCCC</smiles> is Taibaienoside I. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


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


The molecule <smiles>C(CC(=O)C(=O)[O-])CN=C(N)N</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-guanidino-2-oxopentanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-).


The molecule <smiles>C1([C@H](Br)[C@H](O)CC(=C)[C@]12C=CC(=O)CC2)(C)C</smiles> <smiles>C1([C@H](Br)[C@H](O)CC(=C)[C@]12C=CC(=O)CC2)(C)C</smiles> is A sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has the role of marine metabolite . It has the role of algal metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as organobromine compound  . It is also related to or classified as sesquiterpenoid , spiro compound , olefinic compound .


The molecule <smiles>[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic lithium salt .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OCCCC</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OCCCC</smiles> is Pseudoginsenoside RT1 butyl ester. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C=1C=C(C=CC1Cl)S(=O)(=O)C=2C(=NC(=NC2)N)N</smiles> <smiles>C=1C=C(C=CC1Cl)S(=O)(=O)C=2C(=NC(=NC2)N)N</smiles> is 5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine. It has the role of anticoronaviral agent . It is also related to or classified as sulfonic acid derivative .


The molecule <smiles>CCC(C)CCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is dodecanoic acid (lauric acid) substituted by a methyl group at position 10. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)O.[Fe+2]</smiles> is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxaspiro compound, a tertiary alcohol, a monocarboxylic acid and a metallochlorin. It derives from a heme d cis-diol. It is a conjugate acid of a cis-heme d hydroxychlorin gamma-spirolactone(1-).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@@](C)(O)CC\C=C(\C)CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@@](C)(O)CC\C=C(\C)CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</smiles> is Panajaponol A, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is lucifer yellow dye. It has the role of fluorochrome . Its functional parent is 4-amino-1,8-naphthalimide . It is also related to or classified as organic lithium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]C)CO)O)O</smiles> is a monosaccharide derivative that is N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has a role as a human xenobiotic metabolite. It is an organoselenium compound and a monosaccharide derivative. It derives from a methyl N-acetyl-beta-D-galactosaminide.


The molecule <smiles>Cc1nc2c([n-]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> <smiles>Cc1nc2c([n-]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> is an organic anion anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer) by removal of a proton from the nitrogen at position 1. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has a role as a fluorochrome.


The molecule <smiles>C=1(C=C(Cl)C=NC1)OC(C2=CC=C(O2)C3=CC=C(C=C3)Cl)=O</smiles> <smiles>C=1(C=C(Cl)C=NC1)OC(C2=CC=C(O2)C3=CC=C(C=C3)Cl)=O</smiles> is 5-Chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-carboxylate. It has the role of anticoronaviral agent . Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCC/C=C/CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9E)-octadecadienoyl-CoA(4-).


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is A cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has the role of bacterial metabolite . It is a conjugate acid of validoxylamine A 7'-phosphate(1-) . It is also related to or classified as cyclitol phosphate , secondary amino compound , amino cyclitol .


The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2)[C@H](O)[C@H]1O</smiles> is (-)-6-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxytetrahydro-2H-pyran-2-yloxy)-8-hydroxy-3-methyl-1H-isochromen-1-one. It has the role of metabolite . It is also related to or classified as isocoumarins .


The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC</smiles> is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.


The molecule <smiles>[111Cd]</smiles> <smiles>[111Cd]</smiles> is the stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as cadmium atom  .


The molecule <smiles>CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3</smiles> is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It derives from a (-)-noscapine hemiacetal.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid.


The molecule <smiles>COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is A benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. Its functional parent is reticuline . It is also related to or classified as benzylisoquinoline alkaloid , organic cation .


The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2OC)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2OC)[C@H](O)[C@H]1O</smiles> is (-)-6,8-Dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside). It has the role of metabolite . It is also related to or classified as isocoumarins .


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]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1. It has a role as an epitope.


The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(CCC([O-])=O)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(CCC([O-])=O)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is A cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has the role of cofactor . It is also related to or classified as tetracarboxylic acid anion , cyclic tetrapyrrole anion .


The molecule <smiles>[57Fe]</smiles> <smiles>[57Fe]</smiles> is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as iron atom  .


The molecule <smiles>C1CC1O</smiles> <smiles>C1CC1O</smiles> is A cyclopropane in which a hydrogen atom is replaced by a hydroxy group. It is also related to or classified as aliphatic alcohol  . It is also related to or classified as cyclopropanes .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has the role of antibiotic insecticide . It has the role of animal metabolite . It has the role of bacterial metabolite . It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor . Its functional parent is validamine . It is also related to or classified as secondary amino compound , amino cyclitol .


The molecule <smiles>Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1</smiles> <smiles>Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1</smiles> is resorufin bis-arsenide. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)Cc3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)Cc3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> is ES-242-1. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CCCCC</smiles> <smiles>CCCCC</smiles> is A straight chain alkane consisting of 5 carbon atoms. It has the role of non-polar solvent . It has the role of refrigerant .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose.


The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O</smiles> is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has a role as a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols and a primary alcohol. It derives from a ferruginol.


The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c(OC)cc(OC)c4c(O)c5CO[C@@H](C)[C@@H](OC(C)=O)c5cc34)c2c1</smiles> <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c(OC)cc(OC)c4c(O)c5CO[C@@H](C)[C@@H](OC(C)=O)c5cc34)c2c1</smiles> is (3S,3'S,4S,4'S,6'S)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-bibenzo[g]isochromene-4,4'-diyl diacetate. It has the role of metabolite . It is also related to or classified as lignan  .


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


The molecule <smiles>CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C</smiles> is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.


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]1O[C@@H]1O[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)CCCCCCCCCCCCCC</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]1O[C@@H]1O[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)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-)  .


The molecule <smiles>O(C(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> <smiles>O(C(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> is A triglyceride having stearoyl (octadecanoyl) groups at positions 1 and 3 and a palmitoyl (hexadecanoyl) group at position 2. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as triglyceride  .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O</smiles> is the open chain form of D-glucose. It is a D-glucose and an aldehydo-glucose. It is an enantiomer of an aldehydo-L-glucose.


The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2</smiles> is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.


The molecule <smiles>NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> is (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O</smiles> is a member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is a member of carbazoles, an organobromine compound, a secondary alcohol and a tertiary amino compound.


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]1O[C@@H]1O[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)CCCCCCCCCCCCCC</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]1O[C@@H]1O[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)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-)  .


The molecule <smiles>[6Li]</smiles> <smiles>[6Li]</smiles> is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1. It is also related to or classified as lithium atom  .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)([O-])[O-]</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is a conjugate base of a 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil.


The molecule <smiles>OCCO</smiles> <smiles>OCCO</smiles> is A 1,2-glycol compound produced via reaction of ethylene oxide with water. It has the role of metabolite . It has the role of toxin . It has the role of solvent . It has the role of mouse metabolite . It is also related to or classified as glycol  . It is also related to or classified as ethanediol .


The molecule <smiles>N1=PN=PN=P1</smiles> <smiles>N1=PN=PN=P1</smiles> is an inorganic heteromonocyclic compound that is 1,3,5-triazine in which the carbon atoms have been replaced by phosphorus atoms. It was one of a series of compounds which was being developed for use as a fire-resistant hydraulic fluid. It is also related to or classified as inorganic heteromonocyclic compound , phosphorus molecular entity , inorganic aromatic compound , nitrogen molecular entity .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC</smiles> is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of (14S)-HDoHE(1-) . It is also related to or classified as 14-HDoHE  .


The molecule <smiles>S(OC1=C(C=2CCC(OC2C(=C1C)C)(CCC(O)=O)C)C)(O)(=O)=O</smiles> <smiles>S(OC1=C(C=2CCC(OC2C(=C1C)C)(CCC(O)=O)C)C)(O)(=O)=O</smiles> is alpha-CEHC sulfate. Its functional parent is alpha-CEHC . It is also related to or classified as aryl sulfate .


The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]</smiles> is a N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a C-nitro compound and a N-oxide.


The molecule <smiles>O(C(=O)C1=C(O)C=CC=C1O)C</smiles> <smiles>O(C(=O)C1=C(O)C=CC=C1O)C</smiles> is Methyl 2,6-dihydroxybenzoate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is 5-methyltetrahydropteroyltri-L-glutamic acid. It is a conjugate acid of 5-methyltetrahydropteroyltri-L-glutamate(4-) . It is also related to or classified as tetrahydropteroyltri-L-glutamate .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14-HDoHE(1-)  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)O</smiles> is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)OCC(CO)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins D, an alicyclic ketone, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin D2.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-glucosyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[O-]C(=O)C1=CNC(=O)CC1</smiles> <smiles>[O-]C(=O)C1=CNC(=O)CC1</smiles> is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CC)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of (14R)-HDoHE(1-) . It is also related to or classified as 14-HDoHE  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)N</smiles> is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine.


The molecule <smiles>CC(Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16.


The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a conjugate acid of 5-hydroxymethyldeoxycytidylate(2-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-alanine derivative.


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O</smiles> is A polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxydocosahexaenoate , hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has the role of metabolite . Its functional parent is D-ribose . It is also related to or classified as thioribose .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of isopenicillin N. It is also related to or classified as penicillinate anion  .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)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)C)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.


The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1C(O)C</smiles> <smiles>O=C1N2C(CCC2)C(=O)NC1C(O)C</smiles> is 3-(1-Hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>OC(=O)CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC</smiles> <smiles>OC(=O)CCCCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC</smiles> is 12-NO2-CLA. It is also related to or classified as octadecadienoic acid , nitro fatty acid .


The molecule <smiles>CC(C)CC1=CC=C(C=C1)C(C)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CC)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CC)O</smiles> is A 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14-HDoHE(1-)  .


The molecule <smiles>C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).


The molecule <smiles>C=C[C@H]1CN2CC[C@H]1CC2C(C3=CC=NC4=CC=CC=C34)O</smiles> is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O</smiles> is conjugate base of (2S)-2-hydroxyphytanic acid. Its functional parent is hexadecanoic acid . Its functional parent is hexadecanoate . It is also related to or classified as isoprenoid  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion  .


The molecule <smiles>CCOC(C[NH+]1CC[NH+](CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an eprazinone.


The molecule <smiles>C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(\[H])(=C(\[H])/C(=O)O)/C(=O)O</smiles> <smiles>C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(\[H])(=C(\[H])/C(=O)O)/C(=O)O</smiles> is pERHEXILINE MALEATE is a small molecule drug with a maximum clinical trial phase of IV that was first approved in 1974. It was withdrawn in at least one region. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is a conjugate acid of adenosine 5'-pentaphosphate(6-) . It is also related to or classified as adenosine 5'-phosphate , nucleoside pentaphosphate .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)O</smiles> is A HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has the role of rat metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 13-HETE(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HETE .


The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.


The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is FADH2. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of FADH2(2-) . It is also related to or classified as flavin adenine dinucleotide .


The molecule <smiles>C(=O)(NC(=O)O)NC(=O)O</smiles> is a member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(2-).


The molecule <smiles>CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2SCCOC4=CC=CC=C4</smiles> <smiles>CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2SCCOC4=CC=CC=C4</smiles> is MEPB. It has the role of hormone receptor modulator . It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=CC=C(C=C1)[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a lactol.


The molecule <smiles>CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O</smiles> <smiles>CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O</smiles> is an optically active 5-oxo-1,2-campholide having (-)-(1R,5R)-configuration. Its functional parent is (-)-1,2-campholide . It is also related to or classified as 5-oxo-1,2-campholide  .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)C</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)C</smiles> is Isorhamnetin 3-(6'''-acetylglucosyl)(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as HETE anion .


The molecule <smiles>C1CCNC1</smiles> is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.


The molecule <smiles>C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. Its functional parent is glycerol . It is also related to or classified as 1,2-diacylglycerol 3-diphosphate  .


The molecule <smiles>O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Shogaol.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O</smiles> <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O</smiles> is A HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has the role of rat metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 7-HETE(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HETE .


The molecule <smiles>OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> <smiles>OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> is 1-[6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.


The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O</smiles> is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as HETE anion .


The molecule <smiles>C1=CC(=O)C(=O)C=C1/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.


The molecule <smiles>C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br.[Cl-]</smiles> is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound.


The molecule <smiles>OC(=O)[C@H]1CCC(=O)N1</smiles> <smiles>OC(=O)[C@H]1CCC(=O)N1</smiles> is the D-enantiomer of 5-oxoproline. It has the role of metabolite . It is a conjugate acid of 5-oxo-D-prolinate . It is also related to or classified as 5-oxoproline  . It is also related to or classified as D-proline derivative .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).


The molecule <smiles>C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O</smiles> is A HODE that is linoleic acid carrying a single hydroxy substituent at position 11. Its functional parent is linoleic acid . It is a conjugate acid of (9Z,12Z)-11-hydroxyoctadecadienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HODE .


The molecule <smiles>O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C</smiles> <smiles>O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C</smiles> is Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]methyl]-2,3,6,7-tetrahydro-, (S)-. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is A flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has the role of cofactor . It has the role of prosthetic group . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of FAD(3-) . It is also related to or classified as vitamin B2 , flavin adenine dinucleotide .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\[O-])/C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+]</smiles> is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A.


The molecule <smiles>[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O</smiles> <smiles>[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O</smiles> is pyrroloquinoline semiquinone. It is also related to or classified as semiquinone  . It is also related to or classified as pyrroloquinoline cofactor , tricarboxylic acid .


The molecule <smiles>CN1CCN(CCCN2C3=CC=CC=C3SC=4C=CC(=CC42)Cl)CC1.C(CS(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>CN1CCN(CCCN2C3=CC=CC=C3SC=4C=CC(=CC42)Cl)CC1.C(CS(O)(=O)=O)S(O)(=O)=O</smiles> is prochlorperazine Edisylate is the edisylate salt form of prochlorperazine, a derivative of phenothiazine with antipsychotic and antiemetic properties. Prochlorperazine edisylate blocks postsynaptic dopamine receptors in cortical and limbic areas of the brain, thereby preventing the excess of dopamine in the brain. This leads to a reduction in psychotic symptoms, including hallucinations and delusions. Prochlorperazine edisylate appears to exert its antiemetic activity by blocking the dopamine and histamine receptors in the chemical trigger zone (CTZ) in the brain, thereby relieving nausea and vomiting. It is also related to or classified as organic molecular entity .


The molecule <smiles>OCCCCC([O-])=O</smiles> <smiles>OCCCCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate . It is also related to or classified as HODE(1-) .


The molecule <smiles>O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C</smiles> <smiles>O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C</smiles> is Camellimidazole D. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O</smiles> is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.


The molecule <smiles>C=1C=C(C=CC1CN2C=3C=CSC3C(CS2(=O)=O)=O)F</smiles> <smiles>C=1C=C(C=CC1CN2C=3C=CSC3C(CS2(=O)=O)=O)F</smiles> is 1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.


The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.


The molecule <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> is triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is idramantone . It is also related to or classified as organic salt .