jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O
The molecule is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.
SMILES: C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C)C)C)\\C
The molecule 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 an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O
The molecule is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).
SMILES: CCCCCC(=O)N[C@H](C(=O)[O-])O
The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.
SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
The molecule is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.
SMILES: C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O
The molecule is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.
SMILES: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC
The molecule is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.
SMILES: CCC(C)(CCCC(C)C)O
The molecule is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N
The molecule is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.
SMILES: CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O
The molecule is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.
SMILES: CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O
The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.
SMILES: C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C
The molecule is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.
SMILES: C[C@H]([C@H](C(=O)O)N)O
The molecule is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.
SMILES: C1CC(NCC1O)C(=O)O
The molecule is a piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has a role as a metabolite. It derives from a pipecolic acid.
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])NO
The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O
The molecule is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O
The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.
SMILES: C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
SMILES: CCC(C)CCCCCCCCCCCCCCC=C
The molecule is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.
SMILES: C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O
The molecule is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.
SMILES: C[C@@H](C(=O)O)NC(=O)CNC(=O)CN
The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.
SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC
The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.
SMILES: C1=CC=C2C(=C1)C(=O)C(=CN2)C=O
The molecule is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.
SMILES: NP(O)O
The molecule is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)O)O)O)O
The molecule is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
SMILES: C[C@@]\\1([C@@H](/C/2=C/C3=NC(=C(C3CC(=O)[O-])CCC(=O)[O-])CC4=C(C(=C([N-]4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.
SMILES: C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br
The molecule is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).
SMILES: C=CC#CC1=CC=C(S1)C2=CC=CS2
The molecule is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.
SMILES: C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a benzyl ester. It derives from a 2,5-dihydroxybenzoic acid.
SMILES: CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C
The molecule is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
SMILES: C1=CN(C(=NCCCCN=C(N)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. It derives from an agmatine.
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-]
The molecule is a quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a quinaldic acid.
SMILES: C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
The molecule is a carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-beta-D-muramic acid.
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[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)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)CO)O)O)O
The molecule is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).
SMILES: CCCCCCCC/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
The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.
SMILES: C1=CC(=CC=C1/C=C(/C(=O)O)\\N)O
The molecule is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2]
The molecule is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).
SMILES: CC1=CC2=C(C=N1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O
The molecule is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.
SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]
The molecule is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
SMILES: CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)C
The molecule is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.
SMILES: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)Br)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)NC5=CC=C(C=C5)Br
The molecule is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.
SMILES: COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC.[Cl-]
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
The molecule is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).
SMILES: [Li+].[Br-]
The molecule is a lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt. It is a bromide salt and a lithium salt.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is a lipid A derivative, comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues with the terminal KDO carrying a (2-aminoethyl)phosphoryl group at position 7. It derives from a lipid IVA. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-).
SMILES: COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O
The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.
SMILES: CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
The molecule is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.
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@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O
The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)O)O
The molecule is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.
SMILES: C/C(=C\\C=O)/CC/C=C(\\C)/CO
The molecule is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.
SMILES: C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.
SMILES: CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O
The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O
The molecule is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).
SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-]
The molecule is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.
SMILES: CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\CCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.
SMILES: CC(C)([C@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S
The molecule is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).
SMILES: C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2
The molecule is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.
SMILES: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.