jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-).
SMILES: CC1CC(=O)C2(C3=C(C=CC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O
The molecule is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has a role as an antibacterial agent. It is an angucycline antibiotic, a member of phenols, a member of p-quinones and a tertiary alpha-hydroxy ketone.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-])O
The molecule is a flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial agent, a non-steroidal anti-inflammatory drug and a metabolite. It is a conjugate base of an apigenin 7-O-beta-D-glucoside.
SMILES: CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C
The molecule is a hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group. A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts). It has a role as a thrombopoietin receptor agonist and a xenobiotic. It is a member of hydrazines, a member of pyrazoles and a member of benzoic acids.
SMILES: C/C(=C\\C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C
The molecule is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has a role as a plant metabolite and a plant growth retardant. It is an enal, an apo carotenoid sesquiterpenoid and an epoxide.
SMILES: C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
The molecule is a monoterpene glycoside with formula C23H28O11, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite and a neuroprotective agent. It is a benzoate ester, a gamma-lactone, a beta-D-glucoside, a monoterpene glycoside, a secondary alcohol and a bridged compound.
SMILES: C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O
The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has a role as a plant growth regulator and a fungicide. It is a dichlorobenzene, a member of cyclopropanes, an anilide and a monocarboxylic acid.
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(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O
The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-sulfo-D-quinovose.
SMILES: CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]
The molecule is a cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of a cobalt-precorrin-7(7-).
SMILES: COC1=CC=CC(=C1)C(C(=O)NCC2=CC=CO2)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
The molecule is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It derives from a 1,2,3,4-tetrachlorobenzene.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)/C)/C
The molecule is a retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. It derives from a hexadecanoic acid and a palmitoleic acid.
SMILES: C[C@H]([C@@H](C1=CC=CC=C1)O)N
The molecule is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations. It has a role as a sympathomimetic agent and a nasal decongestant.
SMILES: C1=CC=C2C(=C1)N=CC3=NOC(=O)N23
The molecule is a member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has a role as an EC 4.6.1.2 (guanylate cyclase) inhibitor.
SMILES: COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
The molecule is the conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',5'-di-O-methyltricetin.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
The molecule is a sulfonamide resulting from the formal condensation 4-chloro-3-(trifluoromethyl)benzenesulfonic acid with 2-chloro-4-nitroaniline. A fungicide, it is used to control Plasmodiophora brassicae in brassicas and Polymyxa betae in sugarbeet. It has a role as an antifungal agrochemical. It is a sulfonamide, a C-nitro compound, a member of (trifluoromethyl)benzenes, a member of monochlorobenzenes and a sulfonanilide fungicide.
SMILES: C(=C\\SC(=N)N)\\C(=O)O
The molecule is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has a role as a metabolite. It is an imidothiocarbamic ester and a monocarboxylic acid.
SMILES: C/C(=C\\CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/CC/C=C(\\C)/CO
The molecule is a terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate It is a polyprenyl diphosphate, a terpenyl phosphate, an olefinic compound and a primary alcohol. It derives from a 2-trans,6-trans-farnesyl diphosphate. It is a conjugate acid of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-).
SMILES: C/C=C\\C=C(\\C(=O)O)/[O-]
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is a conjugate base of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.
SMILES: C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O
The molecule is a phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a phlorotannin, an organic heteropentacyclic compound and an oxacycle. It derives from a phloroglucinol.
SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O
The molecule is a monohydroxyflavanone in which the hydroxy group is located at position 3'. It has a role as a metabolite. It is a monohydroxyflavanone and a member of 3'-hydroxyflavanones.
SMILES: C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a xanthone glycoside that is norathyriol attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It has a role as a plant metabolite. It is a polyphenol, a beta-D-glucoside, a monosaccharide derivative and a xanthone glycoside. It derives from a norathyriol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-).
SMILES: COC1=C(C=CC(=C1)S(=O)(=O)O)O
The molecule is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has a role as an expectorant. It is an arenesulfonic acid and a member of guaiacols. It derives from a guaiacol. It is a conjugate acid of a 4-hydroxy-3-methoxybenzene-1-sulfonate.
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
The molecule is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has a role as a hapten and a plant metabolite. It is a 3beta-sterol, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is a conjugate acid of a digoxigenin(1-). It derives from a hydride of a 5beta-cardanolide.
SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)OC)C
The molecule is a 7-hydroxyflavonol that is 3-O-methylgalangin substituted by a prenyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
SMILES: C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O
The molecule is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@@H]3CCC(=O)N3
The molecule is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).
SMILES: C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
SMILES: C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2
The molecule is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.
SMILES: CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O
The molecule is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C.Cl
The molecule is a hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as an antidepressant, an antiparkinson drug, a dopaminergic agent, a neuroprotective agent and a NMDA receptor antagonist. It contains a memantinium(1+).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)[O-])O)O)O)O)O)O)O
The molecule is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.
SMILES: C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
The molecule is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.
SMILES: CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]
The molecule is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CCCCCCCCCCCCC(=O)[O-])O)O
The molecule is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3R)-hydroxyhexadecanedioyl-CoA.
SMILES: C1=CC=C(C=C1)/C=C\\2/C(=O)C3=CC=CC=C3O2
The molecule is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->6)-D-GlcNAcp and a beta-(1->6)-galactobiose.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)OC)OC)NC=O
The molecule is a glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]
The molecule is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
SMILES: CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
The molecule is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)O)O
The molecule is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and D-glucosyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
SMILES: C1=CC(=C(C=C1CC(C(=O)O)NC=O)C2=C(C=CC(=C2)CC(C(=O)O)NC=O)O)O
The molecule is a member of biphenyls and a N-formyl amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a dityrosine.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
SMILES: CC(C)([C@H](C(=O)[O-])O)O
The molecule is a 2,3-dihydroxy-3-methylbutanoate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-2,3-dihydroxy-3-methylbutanoic acid.
SMILES: C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
The molecule is a heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. It is a conjugate base of a tetrahydroalstonine(1+).
SMILES: CC1(C(N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]2NC(C(S2)(C)C)C(=O)O)NC(=O)CC3=CC=CC=C3)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]4NC(C(S4)(C)C)C(=O)O)NC(=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]6NC(C(S6)(C)C)C(=O)O)NC(=O)CC7=CC=CC=C7)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]8NC(C(S8)(C)C)C(=O)O)NC(=O)CC9=CC=CC=C9)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)O)N)NC(=O)CC1=CC=CC=C1)C(=O)O)C
The molecule is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.
SMILES: CC(C)C(=O)CC(=O)[O-]
The molecule is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-oxopentanoic acid.
SMILES: CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O
The molecule is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.
SMILES: C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
The molecule is an organic cation obtained by protonation of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a caldopentamine(4+).
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
The molecule is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.
SMILES: CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)O
The molecule is a hexacosenoic acid in which the double bond is located at position 9 and has Z configuration. It is a conjugate acid of a (17Z)-hexacosenoic acid.
SMILES: C1=C(C(=O)NC(=C1O)Cl)Cl
The molecule is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a conjugate acid of a 3,6-dichloropyridine-2,5-diol(1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 21, 24, 27, 30 and 33 (the 21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O)O
The molecule is conjugate base of prostaglandin I2. It has a role as a human metabolite. It is a conjugate base of a prostaglandin I2.