mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H](CSCC)(C([O-])=O)[NH3+]</smiles> is A S-alkyl-L-cysteine zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-ethyl-L-cysteine; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21</smiles> is 6beta-hydroxy-17beta-estradiol. Its functional parent is 17beta-estradiol. It is also related to or classified as 6beta-hydroxy steroid.
The molecule <smiles>O.O.[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> is A hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> is the (+)-isomer of helminthogermacrene. It has the role of plant metabolite. It is also related to or classified as helminthogermacrene .
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)O)O2</smiles> is a polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a monocarboxylic acid, a cyclic ether and a polycyclic cage.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside.
The molecule <smiles>C(CCCCCCCC(CC(=O)[O-])O)CCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 3,18-dihydroxyoctadecano (3,18-dihydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3,18-dihydroxyoctadecanoic acid.
The molecule <smiles>C1CNNC1</smiles> is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane.
The molecule <smiles>CC(C)NC(=O)N(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> is 1-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[K+].O=C1N=C([O-])C=2C=CC=CC12</smiles> is potassium phthalimide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.
The molecule <smiles>C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43C)O</smiles> is a 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a 9-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)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)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3.
The molecule <smiles>CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is a fatty acyl-AMP(1-) and a saturated fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.
The molecule <smiles>CC(C)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN3CCOCC3</smiles> is a dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has a role as a proteasome inhibitor and an antimalarial. It is a dipeptide, a sulfone, a member of morpholines and a member of indoles. It derives from a Trp-Leu.
The molecule <smiles>C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC</smiles> is a steroid acid ester, a methyl ester, an oxaspiro compound, a gamma-lactone, an organic heteropentacyclic compound, a 3-oxo-Delta(4) steroid and an epoxy steroid. It has a role as an aldosterone antagonist and an antihypertensive agent. It derives from a hydride of a pregnane.
The molecule <smiles>CC(=O)N(CCOC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(CC1=CN=C2C=3N=CN(C3N=CN21)C4OC(CO)C(O)C4)CCCCC</smiles> is A purine 2'-deoxyribonucleoside adduct formed by condensation of 4-oxo-2-nonenal with deoxyadenosine. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC=C5O)O)O2</smiles> is a polycyclic cage that is the decarboxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
The molecule <smiles>C[C@H](C(=O)O)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</smiles> is the (R)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (R)-methylmalonyl-CoA(5-).
The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O</smiles> is a pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. It is a nucleoside analogue, a pyrimidine nucleoside and a pyrimidone. It derives from a cytosine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 4-fluoro-N-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. 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[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4; beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end residue is beta. It has a role as an epitope.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O</smiles> is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound and an ent-kaurane diterpenoid. It is a conjugate acid of a steviol(1-).
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C</smiles> is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-phenylpyruvate. It is a tautomer of a keto-phenylpyruvic acid.
The molecule <smiles>C([C@H](CSC(C(CO)C)C)[NH3+])(=O)[O-]</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 2-methyl-3-sulfanylbutan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having a 3-sulfated N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide, amino sugar, oligosaccharide sulfate.
The molecule <smiles>CNCCCC(=O)C1=CN=CC=C1</smiles> is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O</smiles> is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. It derives from a prostaglandin F1alpha.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)=O)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo substituent at position 11. It has the role of androgen. It has the role of human metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid.
The molecule <smiles>OC(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> is A nitrobenzoic acid having the nitro group at the 3-position. It is a conjugate acid of 3-nitrobenzoate. It is also related to or classified as nitrobenzoic acid.
The molecule <smiles>OC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1</smiles> is A member of the class of benzophenones that is phenol substituted by a 4-fluorobenzoyl group at position 4. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzophenones.
The molecule <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. Its functional parent is (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>C[C@H](CCCCCCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#25. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>[C@@H](C1=CC=CC=C1)(CO)O</smiles> is (R)-styrene glycol. It is also related to or classified as ethanediol derivative . It is also related to or classified as styrenes.
The molecule <smiles>COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C4CCCCC4</smiles> is 5-bromo-3-[[2-(4-cyclohexyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCNCCNCC</smiles> is A diazaalkane consisting of octane having the two aza groups at the 3- and 6-positions. It is also related to or classified as diazaalkane.
The molecule <smiles>C[C@H](CCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of ascr#25(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(C(=O)N)O</smiles> is a monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a monocarboxylic acid amide and a secondary alcohol. It derives from a rac-lactic acid.
The molecule <smiles>[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> is the hydrochloride of bepridil. Its functional parent is bepridil. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]12NC(N)=N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O</smiles> is A pyrrolopurine that is saxitoxin carrying a hydroxy substituent on the nitrogen atom at position 5. It is a sodium channel blocker that is undergoing clinical trials as a prolonged-duration local anesthetic. It has the role of toxin. It has the role of local anaesthetic. It has the role of voltage-gated sodium channel blocker. It has the role of neurotoxin. It has the role of anti-inflammatory agent. It has the role of marine metabolite. It has the role of cyanotoxin. Its functional parent is saxitoxin. It is also related to or classified as paralytic shellfish toxin .    It is also related to or classified as alkaloid .  It is also related to or classified as ketone hydrate . It is also related to or classified as carbamate ester, hydroxylamines, pyrrolopurine, guanidines.
The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is A tertiary ammonium ion that is the conjugate acid of dilazep resulting from the protonation of the two amino groups of the diazepane moiety. It is a conjugate acid of dilazep. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C(=C/C(C/C=C\CCCCC)O)\C=C/C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1[C@H](CC)C)CCCC2</smiles> is Cyclo-(D-Pipecolinyl-L-isoleucine). It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H](CCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#25. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester.
The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C(OC)CC3=O)C)CC(C)C</smiles> is (9E)-5,6-Dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl</smiles> is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is also related to or classified as imidazoles, aromatic ether, monochlorobenzenes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(C(O)C3=O)C4=CC=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> is 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+][C@@H](CCS)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C\C(C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#24-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O</smiles> is an amino pentasaccharide consisting of three 2-acetamido-beta-D-glucopyranose residues, a 2-acetamido-alpha-D-glucopyranose residue and a further 2-acetamido-beta-D-glucopyranose residue joined in sequence by (1->4) glycosidic linkages. It is an amino pentasaccharide and a member of acetamides.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-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]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.