anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C is Kaempferol 3-rhamnosyl-(1->4)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has the role of metabolite . It is also related to or classified as 7-hydroxyisoflavones  .
The molecule CC1=CC2=C(C=C1C=O)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate.
The molecule [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2 [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2 is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. Its functional parent is typhasterol . It is also related to or classified as sterol  . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 23-hydroxy steroid , 22-hydroxy steroid .
The molecule S(C1=CC=2C(C(=O)NC2C=C1)=O)(N3CCCCC3)(=O)=O S(C1=CC=2C(C(=O)NC2C=C1)=O)(N3CCCCC3)(=O)=O is 5-(Piperidin-1-ylsulfonyl)-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O is A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence.  It is also related to or classified as oligosaccharide  . It is also related to or classified as (1->3)-beta-D-glucan .
The molecule CCCCCCC/C=C\\CCCCCCCC(=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 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-heptadecenoyl-CoA. It is a conjugate base of a (9Z)-heptadecenoyl-CoA.
The molecule O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C is A bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of anti-HIV-1 agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as bisbenzylisoquinoline alkaloid , aromatic ether .
The molecule C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
The molecule C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.
The molecule COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC is A bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinolines , aromatic ether , tertiary amino compound .
The molecule O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C([C@]24[C@@H](O[C@@H](C4)C(O)(C)C)[C@@]5([C@@]1(O)C(O)=C(C(=O)C5)C(=O)C)O)=O O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C([C@]24[C@@H](O[C@@H](C4)C(O)(C)C)[C@@]5([C@@]1(O)C(O)=C(C(=O)C5)C(=O)C)O)=O is Seragakinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C is A organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent , organic heterohexacyclic compound .
The molecule O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O is 12S-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .
The molecule O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O is A flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has the role of plant metabolite . Its functional parent is isoscoparin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
The molecule O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C is 5beta-hydroxybufotalin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .
The molecule CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4 is a chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has a role as an antineoplastic agent and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of benzothiazoles, a member of chromones, a member of piperidines and a member of phenols.
The molecule [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2 is A 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. Its functional parent is teasterone . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as brassinosteroid , 23-hydroxy steroid , 22-hydroxy steroid .
The molecule [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O is A digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-) . It is also related to or classified as digalacturonic acid .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C is A cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has the role of human metabolite . It is a conjugate acid of 7alpha-hydroxy-3-oxo-4-cholestenoate .  It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , steroid acid , cholestanoid .
The molecule CC1(N(CC(O1)C2=CC=CO2)C(=O)C(Cl)Cl)C is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide.
The molecule CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.
The molecule CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has a role as a hallucinogen, a serotonergic agonist and a dopamine agonist. It is an ergoline alkaloid, an organic heterotetracyclic compound and a monocarboxylic acid amide. It derives from a lysergamide.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4 is N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O [C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O is major microspecies at pH 7.3. It is also related to or classified as C-glycosyl compound , hydroxyflavone , phenolate anion .
The molecule C1=C(C=NC=C1)CO.OC([C@@H]([C@H](C(O)=O)O)O)=O C1=C(C=NC=C1)CO.OC([C@@H]([C@H](C(O)=O)O)O)=O is nicotinyl alcohol tartrate. It is also related to or classified as pyridines , tartrate salt .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CC(OC1)N2C=NC3=C(N=CN=C32)N is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine.
The molecule [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 is A pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has the role of surfactant . It has the role of antiseptic drug . It is also related to or classified as organic chloride salt , chloride salt .
The molecule O=C1OC(=O)C2=C1[C@@H](O)[C@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC O=C1OC(=O)C2=C1[C@@H](O)[C@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC is ( -)-1-hydroxybybetaochlamic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC([C@@H](CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC([C@@H](CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (2R)-2-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as (R)-2-hydroxy-long-chain-fatty acyl-CoA(4-)  . It is also related to or classified as 2-hydroxystearoyl-CoA(4-)  .
The molecule OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC is (12E)-9-hydroxy-10-oxo-12-octadecenoic acid. It is also related to or classified as hydroxy monounsaturated fatty acid , oxo fatty acid .
The molecule [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-] [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-] is A carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as digalacturonate , carbohydrate acid anion .
The molecule C1CCN[C@H](C1)CC(=O)C[C@H]2CCCCN2 is a piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has a role as a plant metabolite. It is a piperidine alkaloid and a ketone.
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C is A steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCO)O is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-18-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-18-hydroxyoctadecenoyl-CoA.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCC(C)CC)O is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
The molecule Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 is A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .
The molecule O1C23C(C(OC(=O)C)CC(C4(C1CC(OC(=O)C)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3O)C=5C=COC5)C O1C23C(C(OC(=O)C)CC(C4(C1CC(OC(=O)C)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3O)C=5C=COC5)C is 6-Hydroxysandoricin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has the role of Mycoplasma genitalium metabolite . Its functional parent is cis-vaccenic acid . It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as diacylglycerol 36:2  .
The molecule CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O is A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .
The molecule CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
The molecule O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)C(O)=CC(OC)=C2OC O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)C(O)=CC(OC)=C2OC is Gossypetin 3,7,8,4'-tetramethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O is A flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has the role of plant metabolite . Its functional parent is luteolin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as polyphenol , disaccharide derivative , flavone C-glycoside .
The molecule [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2 is A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. Its functional parent is cathasterone . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C28-steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid .
The molecule C1(=CC=C(C=C1O)[N+]([O-])=O)[O-] C1(=CC=C(C=C1O)[N+]([O-])=O)[O-] is A phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as phenolate anion .
The molecule [C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H] [C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H] is A furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzodioxoles , furofuran .
The molecule OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O is a single-stranded DNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.
The molecule CC(=O)NCC1=CC(=O)C=C(N1)C2=CC=CC=N2 is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.