anonymous041/ChEBI-Augmented huggingface dataset:
The molecule N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O is A member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as isoquinolines , N-sulfonyldiazepane .
The molecule [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H] [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H] is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is a conjugate acid of 17-hydroxylupanine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C is glycerol monoalkyl glycerol tetraether (GMGT) lipids are diglycerol tetraether lipids in which the two C40 isoprenoid chains are connected via a C-C bond. Its functional parent is GDGT0 . It is also related to or classified as ether lipid .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O is A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of ursodeoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O is A 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion .
The molecule C[C@@H](O)CC[C@@H](C)O C[C@@H](O)CC[C@@H](C)O is A hexane-2,5-diol with R-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol  .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc  .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a conjugate acid of aminodeoxyfutalosinate . It is also related to or classified as adenosines , benzoic acids .
The molecule CC(O)CCC(C)O CC(O)CCC(C)O is A glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  .
The molecule CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 is an optically active form of 1-hydroxylimonen-2-one having (1S,4R)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO is Rothindin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C\C(C=O)=C/CCC(C)(O)C=C C\C(C=O)=C/CCC(C)(O)C=C is A monoterpenoid that is linalool bearing an oxo substituent at position 8.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .
The molecule CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of hexadecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as hexadecanoate ester  .
The molecule C=C([C@H]1CC(OC(CC1)(C)O)=O)C C=C([C@H]1CC(OC(CC1)(C)O)=O)C is A 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 4. It is also related to or classified as 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .
The molecule CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide A . It is also related to or classified as erythromycin .
The molecule [O-]C(=O)C1=CC=C(C=C1O)Cl [O-]C(=O)C1=CC=C(C=C1O)Cl is 4-chlorosalicylate. Its functional parent is salicylate . It is also related to or classified as chlorobenzoate , monohydroxybenzoate .
The molecule O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3 O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3 is Isomucronulatol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 is an optically active form of 1-hydroxylimonen-2-one having (1R,4S)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one  .
The molecule CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of erythromycin C . It is also related to or classified as erythromycin cation .
The molecule O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1 O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1 is A member of the class of thianthrenes that is thianthrene substituted by a 6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl group at position 1. It is potent inhibitor of ATM kinase. It has the role of radiosensitizing agent . It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It is also related to or classified as 4-pyranones , morpholines , thianthrenes .
The molecule C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O is A phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of ditetradecanoyl phosphatidylglycerol(1-) . It is also related to or classified as phosphatidylglycerol  .
The molecule OC(=O)c1ccc2c(O)ccc(O)c2c1 OC(=O)c1ccc2c(O)ccc(O)c2c1 is A naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a conjugate acid of 1,4-dihydroxy-6-naphthoate .   It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenediols , monocarboxylic acid .
The molecule O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1 O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1 is A member of the class of thianthrenes that is thianthrene substituted by a 4-oxo-6-(piperidin-1-yl)-4H-pyran-2-yl group at position 1. It is a weakly active inhibitor of ATM kinase. It is also related to or classified as 4-pyranones , piperidines , thianthrenes .
The molecule [H]OP([O-])(=O)O[O] [H]OP([O-])(=O)O[O] is (dioxido)hydroxidodioxidophosphate(.1-). It is a conjugate acid of (dioxido)trioxidophosphate(.2-) . It is also related to or classified as phosphorus oxoanion , inorganic radical anion , monovalent inorganic anion .
The molecule Oc1ccc(O)c2cc(ccc12)C([O-])=O Oc1ccc(O)c2cc(ccc12)C([O-])=O is A monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H](O)CC[C@H](C)O C[C@H](O)CC[C@H](C)O is A hexane-2,5-diol with S-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol  .
The molecule COc1ccccc1 COc1ccccc1 is A monomethoxybenzene that is benzene substituted by a methoxy group. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene .
The molecule COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O is A 3-demethylubiquinol in which the polyprenyl chain contains 6 prenyl units. It is also related to or classified as 3-demethylubiquinol  .
The molecule N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O is A dipeptide formed from L-histidine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O is A benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is futalosinate . It is also related to or classified as benzoates .
The molecule CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of decanoic acid. It has the role of Arabidopsis thaliana metabolite . Its functional parent is decanoic acid . It is also related to or classified as fatty acid phytyl ester  .
The molecule CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O is A hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a conjugate acid of (7Z,10Z,13Z)-hexadecatrienoate . It is also related to or classified as hexadecatrienoic acid , omega-3 fatty acid .
The molecule OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O is A oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. Its functional parent is futalosine . It is a conjugate acid of cyclic dehypoxanthinylfutalosinate(1-) . It is also related to or classified as benzoic acids , oxaspiro compound .
The molecule [H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O [H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O is A diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has the role of phytotoxin .  It is also related to or classified as ether  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboximide  . It is also related to or classified as diterpene alkaloid , benzoate ester , organic heteropolycyclic compound , pyrrolidinone , tertiary amino compound .
The molecule O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1 O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1 is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant . It is also related to or classified as hydrate .
The molecule CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of 11(R)-HETE(1-) . It is also related to or classified as 11-HETE  .
The molecule [Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O [Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O is an optically active form of monosodium glutamate having D-configuration. It is also related to or classified as monosodium glutamate  .
The molecule CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of dodecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as dodecanoate ester  .
The molecule CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O is A HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has the role of mouse metabolite . Its functional parent is icosa-5,8,12,14-tetraenoic acid . It is a conjugate acid of 11-HETE(1-) . It is also related to or classified as HETE .
The molecule [Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O [Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O is an optically active form of monosodium glutamate having L-configuration. It has the role of flavouring agent . It is also related to or classified as monosodium glutamate  .
The molecule CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of all-cis-7,10,13-hexadecatrienoic acid. It has the role of Arabidopsis thaliana metabolite . Its functional parent is all-cis-7,10,13-hexadecatrienoic acid . It is also related to or classified as fatty acid phytyl ester  .
The molecule [C@@]12([C@](C(C=3C(=C4C(=CC=CC4=C(C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H] [C@@]12([C@](C(C=3C(=C4C(=CC=CC4=C(C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H] is anhydrotetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .
The molecule [H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O [H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O is A 5,6,7,8-tetrahydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .
The molecule CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of tetradecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as tetradecanoate ester  .
The molecule NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O is A dipeptide formed from two L-lysine residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as dipeptide  .
The molecule [H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O [H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O is the conjugate base of Photinus luciferin; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 7,8-dihydrobiopterin  .
The molecule [NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1 [NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1 is A primary ammonium ion that is the conjugate acid of 3-iodothyronamine resulting from the protonation of the amino group; Major microspecies at pH 7.3. It is a conjugate acid of 3-iodothyronamine . It is also related to or classified as primary ammonium ion  .
The molecule [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone . It has the role of pheromone . It has the role of anticonvulsant . It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C19-steroid , androstanoid .
The molecule C\C(CC\C=C(/C)C=O)=C/C=O C\C(CC\C=C(/C)C=O)=C/C=O is A monoterpenoid that is geranial bearing an oxo substituent at position 8.   It is also related to or classified as enal  . It is also related to or classified as monoterpenoid , dialdehyde .
The molecule C\C(CO)=C/CC\C(C)=C\C=O C\C(CO)=C/CC\C(C)=C\C=O is A monoterpenoid that is geranial bearing a hydroxy substituent at position 8.  It is also related to or classified as prenols  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6 O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6 is Madreselvin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C\C(CC\C=C(/C)C=O)=C/CO C\C(CC\C=C(/C)C=O)=C/CO is A monoterpenoid that is geraniol bearing an oxo substituent at position 8.  It is also related to or classified as prenols  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .
The molecule OC(=O)C[C@@H](N)CC(C)C OC(=O)C[C@@H](N)CC(C)C is (S)-3-Amino-5-methylhexanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] [H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] is androstane-3alpha,17beta-diol. It is also related to or classified as androstane-3,17-diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  .
The molecule Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O is Napyradiomycin B7a. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C is Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule C(C#N)[C@@H](C(=O)O)N is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
The molecule O[C@@H](CS)[C@H](O)CS O[C@@H](CS)[C@H](O)CS is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has the role of reducing agent . It is also related to or classified as 1,4-dimercaptobutane-2,3-diol  .
The molecule C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO is N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .
The molecule C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.
The molecule Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O is A member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has the role of epitope . It is also related to or classified as hydroxypyrimidine , non-proteinogenic alpha-amino acid , L-arginine derivative .