mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a heptadecanoic acid.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC(=O)[O-])C)\C)=C(C)C(CC1)=O</smiles> is 4-keto-all-trans-13,14-dihydroretinoic acid anion(1-). Its functional parent is all-trans-13,14-dihydroretinoate. It is also related to or classified as retinoid anion.
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is A cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. Its functional parent is hydrogenobyrinic acid. It is a conjugate acid of cob(II)yrinate(6-). It is also related to or classified as cobyrinic acid, cobalt-corrinoid heptacarboxylic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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)OS(=O)(=O)O)O)O</smiles> is a monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. It derives from a beta-D-glucose.
The molecule <smiles>CSC([C@@H](C(=O)O)N)C(=O)O</smiles> is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a methylthio group. It is a sulfur-containing amino acid, a L-aspartic acid derivative, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and a methyl sulfide. It derives from a 3-thio-L-aspartic acid. It is a conjugate acid of a 3-methylthioaspartate(1-).
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C)C</smiles> is a withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an enone, an organic heterotetracyclic compound, a withanolide and an acetate ester.
The molecule <smiles>CCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxydecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydecanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxydecanoyl-CoA.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybehenic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 2-hydroxybehenoyl-CoA(4-).
The molecule <smiles>C([C@H]([C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol.
The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C</smiles> is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O</smiles> is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
The molecule <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is all-trans-13,14-dihydroretinoic acid. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-13,14-dihydroretinoate.  It is also related to or classified as retinoid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramic acid.
The molecule <smiles>C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. It is an epoxide, a C-nitro compound and an aromatic ether. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-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=CC=C(C(=C1)C=O)C(=O)O</smiles> is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a secondary alcohol and a hydroxy carboxylic acid. It is a conjugate acid of a cochalate. It derives from a hydride of an oleanane.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=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 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group. It is a penamcarboxylate and a monocarboxylic acid anion. It is a conjugate base of a 6-formamidopenicillanic acid.
The molecule <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A retinoid anion that is the conjugate base of all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as retinoid anion.
The molecule <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope. Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of a 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-).
The molecule <smiles>[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1</smiles> is cyclo-nonaoxidotritungstate(2-). It is also related to or classified as inorganic aromatic compound, tungsten oxide.
The molecule <smiles>C(=C/[N+](=O)[O-])\\C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-nitroacrylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has a role as a human metabolite and a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)[O-])C(=O)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin.
The molecule <smiles>C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O</smiles> is a glucuronolactone. It has a role as a human metabolite and a mouse metabolite. It derives from a D-glucuronic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CC=O)C)\C)=C(C)CCC1</smiles> is all-trans-13,14-dihydroretinal. Its functional parent is all-trans-13,14-dihydroretinol. It is also related to or classified as retinals.
The molecule <smiles>CC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has the role of cofactor. It has the role of fundamental metabolite. Its functional parent is propionic acid. It is a conjugate acid of pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is a N-acylphytosphingosine and a N-palmitoyl-sphingoid base.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO</smiles> is 3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O.N.N.[Pt+2]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pApG), coordinated to platinum through the adenine and guanine N(7) atoms. It contains a 5'-d(pApG)-3'.
The molecule <smiles>C=CCCC(=O)O</smiles> is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.
The molecule <smiles>CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C.Cl</smiles> is a hydrochloride obtained by combining telavancin and hydrochloric acid. The composition of the compound is telavancin.nHCl where n = 1-3. Used for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It contains a telavancin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides.
The molecule <smiles>[H]C(O)(C=1C=CC=CC1)CC([H])(N=C(O)CCCCCCCCCCC)CO</smiles> is HPA-12. It has the role of EC 2.7.11.* (protein-serine/threonine kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H](O[C@H]7[C@H](O)[C@H](O[C@@H](O[C@H]8[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]9CO[C@@H]%10O[C@H]([C@@H](O)[C@@H](O)[C@@H]%10O)C)O)[C@H]7O)CO[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O[C@@H]%12O[C@@H]([C@@H](O[C@@H]%13O[C@@H]([C@H](O)[C@H](O[C@]%14(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%14)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%13O)CO)[C@H](O)[C@H]%12NC(=O)C)CO)CO[C@@H]%15O[C@@H]([C@@H](O[C@@H]%16O[C@@H]([C@H](O)[C@H](O[C@]%17(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%17)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%16O)CO)[C@H](O)[C@H]%15NC(=O)C)CO)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is A polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is also related to or classified as polysaccharide . It is also related to or classified as N-acetylneuraminic acids, polysaccharide sulfate.
The molecule <smiles>CC(=O)NC1=CC=CC=C1C(=O)N</smiles> is a member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a member of benzamides and a member of acetamides.
The molecule <smiles>CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of sedative. It has the role of environmental contaminant.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>CCCC(=O)OP(=O)(O)O</smiles> is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-).
The molecule <smiles>CC(CCC(=O)C)O</smiles> is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>[O-][N+]#Cc1ccccc1</smiles> is benzonitrile oxide. Its functional parent is benzonitrile. It is also related to or classified as nitrile oxide .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. It derives from a L-phenylalanine and a L-lysine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is a conjugate base of a GDP-L-galactose.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)C</smiles> is a 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has a role as an EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is a 3beta-sterol and a cholestanoid.
The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(C)=O)OC)O)O</smiles> is this is compound 6 in pmid:31045362.  It is also related to or classified as phenols . It is also related to or classified as naphtho-alpha-pyrone, heptaketide.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N</smiles> is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.
The molecule <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)O)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)OC(=O)CCCCCCC/C=C\\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl)-lipid IVA.
The molecule <smiles>CC1=C(C)C(C)=C(C(C)=C1C)C1=NCC(=O)N(C2=CC=C(Cl)C=C12)C(C)(C)C</smiles> is A deuterated compound that is diazepam in which all eight hydrogen atoms of the methyl and phenyl groups are replaced by deuterium. Its functional parent is diazepam. It is also related to or classified as deuterated compound.
The molecule <smiles>C(CC(=O)O)CC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a glutarate. It is a conjugate base of a glutaric acid. It is a conjugate acid of a glutarate(2-).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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 glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]</smiles> is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zinc dichloride and a fast blue B.
The molecule <smiles>Cl[W-](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachlorotungstate(1-). It is also related to or classified as tungsten coordination entity, perchlorometallate anion.
The molecule <smiles>O=C(O)C(C(O)=O)(C)C</smiles> is A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has the role of fatty acid synthesis inhibitor. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC</smiles> is a diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a polyether, a diterpene alkaloid, a secondary alcohol, an organic heteropolycyclic compound, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has the role of mouse metabolite. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as 1,2-dioleoylglycerol .