anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of algal metabolite . It is a conjugate acid of 11(R)-HEPE(1-) . It is also related to or classified as 11-HEPE  .
The molecule C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O is A member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has the role of human xenobiotic metabolite . It is a conjugate acid of prostaglandin H1(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound , organic peroxide , bridged compound .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has the role of human xenobiotic metabolite . It is a conjugate acid of 14-oxo-DoHE(1-) .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .
The molecule C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of bacteriochlorophyll g. It has the role of bacterial metabolite . It is a conjugate acid of bacteriochlorophyllide g(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .
The molecule C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O is A prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin H1 . It is a conjugate acid of 19-hydroxyprostaglandin H1(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxylipin , olefinic compound , organic peroxide , bridged compound .
The molecule C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N is A fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of plant metabolite . It has the role of collagen cross-linking inhibitor . It is also related to or classified as fumarate salt .
The molecule N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has the role of mutagen . It has the role of dye . It is also related to or classified as azobenzenes  . It is also related to or classified as substituted aniline , tertiary amino compound .
The molecule C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O is A polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate . It is also related to or classified as hydroxydocosapentaenoic acid .
The molecule N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O is A member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as C-nitro compound , substituted aniline , secondary amino compound , maleimides , monochlorobenzenes .
The molecule C(=O)(O)CCCN(CCCC)N=O C(=O)(O)CCCN(CCCC)N=O is A nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has the role of carcinogenic agent . Its functional parent is N-butyl-N-(4-hydroxybutyl)nitrosamine .  It is also related to or classified as nitrosamine  . It is also related to or classified as monocarboxylic acid .
The molecule C=1C(=C(C=CC1)N)C(C)=O C=1C(=C(C=CC1)N)C(C)=O is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has the role of bacterial metabolite . It is also related to or classified as acetophenones , substituted aniline .
The molecule C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O is A DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of 5(S),15(S)-DiHETE(1-) . It is also related to or classified as dihydroxyicosatetraenoic acid .
The molecule C(O)CCCN(CCCC)N=O C(O)CCCN(CCCC)N=O is A nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has the role of carcinogenic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as nitrosamine  .
The molecule C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O is A racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has the role of fluorescent probe . It is also related to or classified as racemate .
The molecule N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C is A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .  It is also related to or classified as diamine  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as cyanopyridine , imidazoles , aminopyridine , aminopyrimidine , secondary amino compound .
The molecule C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N is A member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as benzamides , imidazoles , pyridines , benzodioxoles .
The molecule C(C=1C=CC(=CC1)N(C)C)(=O)[H] C(C=1C=CC(=CC1)N(C)C)(=O)[H] is A member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has the role of chromogenic compound . It is also related to or classified as benzaldehydes , substituted aniline , tertiary amino compound .
The molecule C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has the role of chromogenic compound . Its functional parent is thymidine 3'-monophosphate . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 3'-monophosphate , chloroindole , bromoindole .
The molecule O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound . Its functional parent is 4-nitrophenol . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as C-nitro compound , monosaccharide derivative .
The molecule O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O is A beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as coumarins , monosaccharide derivative .
The molecule [C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C [C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has the role of plant growth retardant . It has the role of plant metabolite . It is also related to or classified as epoxide  .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid .
The molecule O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as coumarins , monosaccharide derivative .
The molecule [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O is A glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is also related to or classified as glycosylglucopyranuronic acid , carbohydrate acid .
The molecule O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O is A beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as coumarins , monosaccharide derivative .
The molecule C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is also related to or classified as amino aldehyde , quinolines , cyclic ketone , aromatic ketone .
The molecule [C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O [C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration.   It is also related to or classified as enal  . It is also related to or classified as enone  . It is also related to or classified as apo carotenoid sesquiterpenoid , cyclohexenones .
The molecule N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . Its functional parent is 3-methyleneoxindole . It is also related to or classified as monocarboxylic acid , pyrroles , oxindoles .
The molecule [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O is A trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1. It is also related to or classified as trisaccharide , carbohydrate acid .
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , oligosaccharide sulfate , carbohydrate acid derivative , amino nonasaccharide .
The molecule O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC is A 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has the role of human metabolite . It is also related to or classified as 1-alkylglycero-3-phosphocholine  .
The molecule C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C is A member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as butyrate ester  . It is also related to or classified as coumarins .
The molecule [C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C [C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has the role of plant metabolite . Its functional parent is beta-cryptoxanthin . It is also related to or classified as epoxycarotenol .
The molecule C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C is A chlorophyll that is the ester obtained by formal condensation between the carboxy group of bacteriochlorophyllide a and the hydroxy group of geranylgeraniol. Its functional parent is (E,E,E)-geranylgeraniol . Its functional parent is bacteriochlorophyllide a . It is also related to or classified as chlorophyll  . It is also related to or classified as carboxylic ester  .
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is also related to or classified as heparin tetrasaccharide , oligosaccharide sulfate , amino tetrasaccharide .
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , amino tetrasaccharide , carbohydrate acid derivative .
The molecule C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O is A member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid , beta-carboline alkaloid .
The molecule C(CCCCS(C)=O)CCCN=C=S C(CCCCS(C)=O)CCCN=C=S is A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of allelochemical . It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as isothiocyanate  .
The molecule [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside  . It is also related to or classified as C-nitro compound , amino tetrasaccharide , carbohydrate acid derivative .
The molecule C(CCCCS(C)=O)CCN C(CCCCS(C)=O)CCN is A primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as primary amino compound .
The molecule C(CCCCS(C)=O)CCC#N C(CCCCS(C)=O)CCC#N is A member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as aliphatic nitrile  .
The molecule CS(CCCCCCCCC(N)=O)=O CS(CCCCCCCCC(N)=O)=O is A monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . Its functional parent is nonanoic acid . It is also related to or classified as sulfoxide  . It is also related to or classified as monocarboxylic acid amide  .
The molecule C(CCCCS(C)=O)CCCC#N C(CCCCS(C)=O)CCCC#N is A member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as aliphatic nitrile  .
The molecule C(CCCCS(C)=O)CCCN C(CCCCS(C)=O)CCCN is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as primary amino compound .
The molecule C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is (15Z)-tetracosenoyl. Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  . It is also related to or classified as sphingomyelin 42:1  .
The molecule C(CCCCSC)CCCN C(CCCCSC)CCCN is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has the role of plant metabolite . It is also related to or classified as aliphatic sulfide , primary amino compound .
The molecule C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H] C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H] is A heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of plant metabolite . It is also related to or classified as heteroarenecarbaldehyde , hydroxyindoles .
The molecule O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has the role of plant metabolite . Its functional parent is indole-3-carboxylic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as indolyl carbohydrate , dicarboxylic acid , indolyl carboxylic acid .
The molecule C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC is an O-acylcarnitine in which the acyl group is specified as 2-octadecenoyl. It is also related to or classified as O-acylcarnitine .