mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1</smiles> is A fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as cycloalkatriene . It is also related to or classified as macrocycle . It is also related to or classified as olefinic compound.
The molecule <smiles>OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OP(O)(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O</smiles> is A member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has the role of plant metabolite. Its functional parent is L-arabinopyranose. Its functional parent is beta-D-fructofuranose. It is also related to or classified as agrocinopine.
The molecule <smiles>CC(C)[C@@H](O)[C@H](O)C(=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NP(O)(=O)OC3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)ncnc12</smiles> is A nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It has the role of EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. Its functional parent is D-galactose. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as phosphoramidate ester, nucleotide conjugate, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid. It is also related to or classified as N-palmitoyl-sphingoid base . It is also related to or classified as N-acylhexadecasphinganine .
The molecule <smiles>CC(C)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13</smiles> is Podolide. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OP(O)(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has the role of plant metabolite. Its functional parent is sucrose. Its functional parent is D-glucopyranose. It is also related to or classified as agrocinopine.
The molecule <smiles>CSCCC(=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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid. It is also related to or classified as Cer(d34:0) . It is also related to or classified as N-acylhexadecasphinganine .
The molecule <smiles>CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O</smiles> is A dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has the role of anticoronaviral agent. It has the role of apoptosis inhibitor. It has the role of antileishmanial agent. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor. It has the role of EC 3.4.22.52 (calpain-1) inhibitor. It has the role of EC 3.4.22.53 (calpain-2) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as aldehyde . It is also related to or classified as carbamate ester.
The molecule <smiles>COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C</smiles> is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate.   It is also related to or classified as methyl ester . It is also related to or classified as carboxamide . It is also related to or classified as alanine derivative, furans, aromatic amide.
The molecule <smiles>OC[C@H]1OC(O)[C@H](OP(O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. It has the role of plant metabolite. It is also related to or classified as D-glucopyranose . It is also related to or classified as agrocinopine.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O</smiles> is A pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has the role of plant metabolite. Its functional parent is erythrodiol.  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxyaldehyde . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>COc1ccc(cc1)[C@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@H]1OC(C)=O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has the role of potassium channel blocker. It is a conjugate acid of ent-diltiazem. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O</smiles> is A triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has the role of antifungal agent. It has the role of marine metabolite. It is also related to or classified as lactone . It is also related to or classified as pentacyclic triterpenoid, oligosaccharide sulfate, triterpenoid saponin, tetrasaccharide derivative, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC</smiles> is A phytoceramide in which the N-acyl group is specified as octanoyl. Its functional parent is octanoic acid. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC</smiles> is A dihydroceramide in which the N-acyl group is specified as octanoyl. Its functional parent is octanoic acid. It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CSCCC(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. Its functional parent is 3-(methylthio)propionic acid. It is a conjugate acid of 3-(methylthio)propanoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CO[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](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](C(=C)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@@](C)(OC8=O)C(=O)CCC(C)=C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O</smiles> is A triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has the role of marine metabolite. It is also related to or classified as ketone . It is also related to or classified as lactone . It is also related to or classified as pentacyclic triterpenoid, oligosaccharide sulfate, triterpenoid saponin, tetrasaccharide derivative, olefinic compound.
The molecule <smiles>CC[C@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1</smiles> is A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that has  S configuration. It is also related to or classified as 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine .
The molecule <smiles>CCC(Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1</smiles> is A member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group.  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, aminopyrimidine, secondary amino compound.
The molecule <smiles>Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is also related to or classified as 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole .
The molecule <smiles>CCNc1nc(CC)c(s1)C(=O)N[C@@H](C#N)c1cccs1</smiles> is an N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide that is the (S)-enantiomer of ethaboxam. It is also related to or classified as N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide .
The molecule <smiles>Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (R)-enantiomer of eberconazole. It is also related to or classified as 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole .
The molecule <smiles>CC[C@@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1</smiles> is A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that is the (R)-enantiomer of diflumetorim. It is also related to or classified as 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine .
The molecule <smiles>CCNc1nc(CC)c(s1)C(=O)N[C@H](C#N)c1cccs1</smiles> is an N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide that is the (R)-enantiomer of ethaboxam. It is also related to or classified as N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide .
The molecule <smiles>Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is also related to or classified as 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole .
The molecule <smiles>Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is A 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is also related to or classified as 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>Fc1ccc(cc1)C(c1ccccc1)(c1ccccc1F)n1ccnc1</smiles> is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazole antifungal drug, imidazoles.
The molecule <smiles>Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is A 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has the role of non-steroidal anti-inflammatory drug. It has the role of antibacterial drug. It has the role of antipruritic drug. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is also related to or classified as 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole . It is also related to or classified as imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzamides, alpha-chloroketone.
The molecule <smiles>Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is A 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole. It is also related to or classified as 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is also related to or classified as 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole .
The molecule <smiles>CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1</smiles> is A member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as thiophenes, aromatic amine, 1,3-thiazoles, secondary amino compound, aromatic amide.
The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of tetradecasphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is A 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is also related to or classified as 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles, monochlorobenzenes.
The molecule <smiles>Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of tetradecaphytosphingosine. It is also related to or classified as sphingoid base(1+) . It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C14-analogue of phytosphingosine.   It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol, triol.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C</smiles> is A sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. Its functional parent is linoleic acid. It is also related to or classified as sterol ester . It is also related to or classified as 24-hydroxy steroid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a conjugate acid of (10Z,13Z,16Z)-docosatrienoate. It is also related to or classified as omega-6 fatty acid, docosatrienoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> is A long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosatrienoate .
The molecule <smiles>Nc1ccccc1C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group. It has the role of bacterial xenobiotic metabolite. Its functional parent is glyoxylic acid. It is a conjugate acid of 2-aminophenylglyoxylate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as substituted aniline.
The molecule <smiles>Nc1ccccc1C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a conjugate acid of 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-). It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate . It is also related to or classified as phosphatidic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) .
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)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which both phosphatidyl acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
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-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
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](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as 1,2-dicervonoylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). 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-dipalmitoylglycerol .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCC</smiles> is A fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has the role of human metabolite. Its functional parent is oleic acid. Its functional parent is butan-1-ol. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>CCC(CO)C(O)=O</smiles> is A branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has the role of human metabolite. It is a conjugate acid of 2-ethylhydracrylate.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain saturated fatty acid.
The molecule <smiles>CCc1cccc(OS(O)(=O)=O)c1</smiles> is an aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. It has the role of human xenobiotic metabolite. It is also related to or classified as benzenes, aryl sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is icosanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1</smiles> is A member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has the role of human xenobiotic metabolite. Its functional parent is pioglitazone. It is also related to or classified as pyridines, aromatic ether, thiazolidinediones.