mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1CC2=C(C(=CC=C2)O)C(=O)O1</smiles> is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin.
The molecule <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is DY-782. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin D3 methyl ester. Its functional parent is tetracenomycin D3. It is also related to or classified as methyl ester . It is also related to or classified as tetracenecarboxylate ester, tetracenequinones.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O)OC[C@@H](O)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->2)-beta-D-Xylp. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(C)CCCC(C)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C(=O)CC(=O)O</smiles> is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl)NC(=O)CCC(=O)OC</smiles> is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. It is a beta-D-glucoside, a monosaccharide derivative, an indolyl carbohydrate and an indolyl carboxylate ester. It derives from an indole-3-butyric acid.
The molecule <smiles>[C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of SAICAr; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <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]4[C@H]5CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/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</smiles> is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones.
The molecule <smiles>C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has the role of radioopaque medium. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCOCCCOC(=O)C</smiles> is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether.
The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. Its functional parent is trans-cinnamic acid. It is also related to or classified as nitrile . It is also related to or classified as anthemis glycoside, O-acyl carbohydrate, disaccharide derivative.
The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic and an antiinfective agent. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a benzoate ester, a tertiary alcohol, a tertiary amino compound and a tetrol. It derives from a hydride of an aconitane.
The molecule <smiles>Nc1cc(Cl)ccc1Cl</smiles> is A dichloroaniline carrying chloro groups at positions 2 and 5. Its functional parent is 1,4-dichlorobenzene. It is also related to or classified as dichloroaniline .
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O</smiles> is A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group.  It is also related to or classified as terpenoid . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>C(CCCCC(=O)O)CCCCO</smiles> is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
The molecule <smiles>CCC(C1=CC=CC=C1)[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 1-phenylpropan-1-amine.
The molecule <smiles>CCCCCCCCCC(=O)OCCC</smiles> is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol.
The molecule <smiles>CC1=C(O)C(CO)=C(CO)C=N1</smiles> is A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as methylpyridines, vitamin B6, monohydroxypyridine, hydroxymethylpyridine.
The molecule <smiles>CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.
The molecule <smiles>N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O</smiles> is 2-Amino-4-hydroxy-6-pteridinecarboxylic acid. Its functional parent is alpha-amino acid. It is a conjugate acid of 2-amino-4-oxo-6-pteridinecarboxylate(1-). It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C</smiles> is 1-(5-Phenyl-2-pyrrolidin-1-yl-1H-pyrrol-3-yl)ethanone. It has the role of anticoronaviral agent. It is also related to or classified as pyrroles.
The molecule <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO</smiles> is Momorcharaside A.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1</smiles> is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.
The molecule <smiles>CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(O)=O</smiles> is Rac1 Inhibitor W56. It has the role of EC 3.6.5.2 (small monomeric GTPase) inhibitor. It is also related to or classified as polypeptide .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O</smiles> is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine.
The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O</smiles> is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside.
The molecule <smiles>CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O</smiles> is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is also related to or classified as lactam . It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>CC(=O)C(=O)[C@H](COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate.
The molecule <smiles>OC(=O)CCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of sebacate. It is a conjugate acid of sebacate(2-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14548. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide consisting of a sequence of two N-acetyl-alpha-neuraminic acid residues, a beta-D-galactose residue, an N-acetyl-beta-D-galactosamine residue, a further beta-D-galactose residue abd a beta-D-glucose residue linked in sequence (2->8), (2->3), (1->3), (1->4) and (1->4). The oligosaccharide of ganglioside GD1c. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol.
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis. It is a conjugate base of a dTDP-4-dehydro-beta-L-rhamnose.
The molecule <smiles>C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4</smiles> is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)O</smiles> is Rhizovarin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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)COP(=O)(OCCN)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)NC(=O)C[C@@H](C)O)O)C)O)O)O)O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a ternatin C5(2-).
The molecule <smiles>C(CCCCNC(/C=C/CCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> is wortmanamide A(1-). It is also related to or classified as secondary alcohol . It is also related to or classified as octaketide .
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O</smiles> is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).
The molecule <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]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-mannose.
The molecule <smiles>CC(C)([C@@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S[Hg]C3=CC=C(C=C3)C(=O)O</smiles> is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury. It is a monocarboxylic acid, an arylmercury compound and a benzylpenicillenic acid.
The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-14561. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](C[C@](/C=C/C[C@@](/C=C1)(C)O)(C)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
The molecule <smiles>N#CC=1C=CC=CC1CC(N)C(=O)O</smiles> is 2-cyano-L-phenylalanine. It is also related to or classified as nitrile . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O1C=2C(CC=C(C)C)=C(OC)C=C(OC)C2C=C[C@H]1C3=CC=CC=C3</smiles> is Tephrowatsin B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=C(C[C@H](C1(C)C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid.
The molecule <smiles>O=C(NC1CCCC(C(=O)NC2=NC=C(Cl)C(=C2)C=3C=NN4C3CC(C)(C)C4)C1)C</smiles> is aZD4573 is a potent and highly selective CDK9 inhibitor (IC50 of less than 4 nM) that enables transient target engagement for the treatment of hematologic malignancies. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C</smiles> is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone.
The molecule <smiles>O=C1OC(=C(C)C2=C1C=C3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Ochraceopone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.
The molecule <smiles>CC(=CCC1=C(C=C(C(=C1[O-])C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C</smiles> is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O</smiles> is a deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid.