mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has the role of antihypertensive agent. It has the role of prodrug. It has the role of angiotensin receptor antagonist. Its functional parent is azilsartan. It is a conjugate acid of azilsartan medoxomil(1-).      It is also related to or classified as carboxylic ester . It is also related to or classified as benzimidazoles, aromatic ether, dioxolane, 1,2,4-oxadiazole, cyclic carbonate ester.
The molecule <smiles>CC[NH2+]CC</smiles> is a secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of a diethylamine.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3CCOC3=O)CCC=C2C(=O)O)C</smiles> is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a diterpenoid, a carbobicyclic compound, a gamma-lactone, a monocarboxylic acid and a member of octahydronaphthalenes.
The molecule <smiles>O=C1NC(C(=O)NC1C(C)C)C</smiles> is (3xi,6xi)-Cyclo(alanylvalyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(C(=O)c4cc(O)c(O)c(O)c4)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has the role of metabolite. It has the role of antiplasmodial drug. Its functional parent is gallic acid.  It is also related to or classified as alpha-L-arabinofuranoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has the role of epitope. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC(OC)=C(OC)C=C3)(O)(=O)=O</smiles> is Quercetin 7,3',4'-trimethyl ether 3-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has the role of metabolite. It has the role of antihypertensive agent. It is also related to or classified as galloyl beta-D-glucose, gallate ester.
The molecule <smiles>CCC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, all linked (1->3). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is a fatty amide conjugate of alpha-linolenic acid and aniline. It is an anilide and a fatty amide. It derives from an alpha-linolenic acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid.
The molecule <smiles>COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of  Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of antiplasmodial drug.     It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as monomethoxybenzene, polyphenol, resorcinols, ring assembly, methyl ketone, aromatic ketone.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A UDP-amino sugar having N-acetyl-beta-L-fucosamine as the amino sugar component. It is a conjugate acid of UDP-N-acetyl-beta-L-fucosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O</smiles> is A gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has the role of MRI contrast agent. It is also related to or classified as gadolinium coordination entity.
The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)[O-]</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
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/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as octaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid.
The molecule <smiles>Oc1ccccc1CC=C</smiles> is A member of the class of  phenols that is phenol carrying an allyl group at position 2. It has the role of antifungal agrochemical. It is also related to or classified as phenols .
The molecule <smiles>C[C@@H](O)[C@@H](O)\C=C\C=C\c1ncccc1C</smiles> is A diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as pyridines.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Cc1ncc(n1CCO)[N+]([O-])=O</smiles> is A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has the role of radiosensitizing agent. It has the role of antiamoebic agent. It has the role of antimicrobial agent. It has the role of antiparasitic agent. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of prodrug. It has the role of antitrichomonal drug. It has the role of environmental contaminant. It is also related to or classified as primary alcohol . It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O</smiles> is A carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has the role of anticonvulsant. It has the role of calcium channel blocker. It has the role of prodrug. Its functional parent is gamma-aminobutyric acid. Its functional parent is gabapentin.    It is also related to or classified as carboxylic ester . It is also related to or classified as carbamate ester, monocarboxylic acid, acetal.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCC(=O)N6</smiles> is a thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has a role as an apoptosis inhibitor, a neuroprotective agent and a human metabolite. It is a tautomer of a [Pyr1]apelin-13(2+).
The molecule <smiles>C(C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)N)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid.
The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1ccc2OCOc2c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as lignan . It is also related to or classified as oxolanes, benzodioxoles, dimethoxybenzene.
The molecule <smiles>NC(=O)c1cccc2nc3ccccc3nc12</smiles> is an  aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenazines, aromatic amide.
The molecule <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is a conjugate acid of alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-). It is also related to or classified as ribose triphosphate, organic phosphonate.
The molecule <smiles>CS(=N)(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfoximine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO</smiles> is an anthocyanidin glycoside that is pelargonidin in which the two phenolic hydrogens at positions 3 and 5 have been replaced by beta-D-glucosyl residues. It has the role of plant metabolite. Its functional parent is pelargonidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyphenol, anthocyanidin glycoside.
The molecule <smiles>COc1ccc(cc1OC)[C@@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc2OCOc2c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2S,3R,4R,5R stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as lignan . It is also related to or classified as oxolanes, benzodioxoles, dimethoxybenzene.
The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has the role of nonionic surfactant. It is a conjugate acid of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycolipid .
The molecule <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is also related to or classified as organophosphate oxoanion, organophosphonate oxoanion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/C)C</smiles> is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.
The molecule <smiles>C[C@H](CC(=O)O)O</smiles> is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has a role as a human metabolite, a pheromone and a fungal metabolite. It is a ketone body and a 3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutyrate. It is an enantiomer of a (S)-3-hydroxybutyric acid.
The molecule <smiles>CC(=O)NCC(O)=O</smiles> is an N-acylglycine where the acyl group is specified as acetyl. It has the role of human metabolite. It is a conjugate acid of N-acetylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as N-acetyl-amino acid.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is A lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from  the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes, methoxybenzenes.
The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CP([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is also related to or classified as organophosphonate(2-) .
The molecule <smiles>CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
The molecule <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H](C4)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two dAMP residues. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.
The molecule <smiles>CN(CC(=O)[O-])C(=O)C[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine.
The molecule <smiles>OC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1</smiles> is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. It has the role of anti-HSV-1 agent. It is also related to or classified as furans, acetylenic fatty acid.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)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)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. It is a N-glycosylpyrrolopyrimidine, a ribonucleotide and a nucleoside 3',5'-cyclic phosphate. It derives from a tubercidin.
The molecule <smiles>CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a conjugate acid of alpha-D-ribose 1-methylphosphonate 5-phosphate(3-). It is also related to or classified as ribose monophosphate, organic phosphonate.
The molecule <smiles>CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO</smiles> is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N</smiles> is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a heptadecanoic acid and a hexadecasphing-4-enine.
The molecule <smiles>CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2CC(Oc12)C(C)(C)O</smiles> is A hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has the role of metabolite. It has the role of anti-estrogen. It is also related to or classified as tertiary alcohol . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)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)C(N)=O)C([O-])=O</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)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)CCCC(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, a medium-chain fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 5-oxohexanoic acid.