anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N is 4-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O is A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2Z,4E)-configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate(2-) . It is also related to or classified as 2-hydroxy-6-oxonona-2,4-dienedioic acid  .
The molecule C1=CC(=C2C=CC=C2)C=C1 is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.
The molecule NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is A  C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has the role of reagent . It is also related to or classified as phenylhydrazines , C-nitro compound .
The molecule C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+] is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione.
The molecule Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is also related to or classified as azobenzenes  . It is also related to or classified as resorcinols , C-nitro compound .
The molecule C(C(=O)O)C(=O)O is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-).
The molecule C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3 C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3 is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N is 4-[4-[(1S,5R)-3-[cyclohexyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H] N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H] is pyridine-d5. It has the role of NMR solvent . It is also related to or classified as pyridines , mancude organic heteromonocyclic parent , monocyclic heteroarene , azaarene , deuterated compound .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O is A polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-) . It is also related to or classified as polyprenyl glycosyl phosphate .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-).
The molecule NNC(=O)c1ccc(cc1)[N+]([O-])=O NNC(=O)c1ccc(cc1)[N+]([O-])=O is A C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as C-nitro compound .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)N is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine.
The molecule [H]C(=O)c1ccccc1[N+]([O-])=O [H]C(=O)c1ccccc1[N+]([O-])=O is benzaldehyde substituted at the ortho-position with a nitro group. It is also related to or classified as benzaldehydes , C-nitro compound .
The molecule C1CN(CCN1CCO)CCS(=O)(=O)O is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 ℃. It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O)O is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule [O-][N+](=O)c1ccc(C=O)cc1 [O-][N+](=O)c1ccc(C=O)cc1 is A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is also related to or classified as benzaldehydes , C-nitro compound .
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O is a nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
The molecule C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N is 3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion. It is also related to or classified as arenesulfonic acid , C-nitro compound .
The molecule C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@H]5C4=C3CCC5 is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+).
The molecule C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N is 3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O is A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite . It is also related to or classified as purine ribonucleoside 5'-tetraphosphate , xanthosine 5'-phosphate .
The molecule OC(=O)COc1ccccc1[N+]([O-])=O OC(=O)COc1ccccc1[N+]([O-])=O is A monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is also related to or classified as monocarboxylic acid , aromatic ether , C-nitro compound .
The molecule [O-]S(=O)(=O)[O] is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).
The molecule [NH3+]CC(O)=O [NH3+]CC(O)=O is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has the role of fundamental metabolite . It is a conjugate acid of glycine . It is also related to or classified as alpha-amino-acid cation .
The molecule Cn1cc[nH]c1=S=O Cn1cc[nH]c1=S=O is the S-oxide of methimazole. Its functional parent is methimazole . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  . It is also related to or classified as sulfone  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.
The molecule CCCCCCCCCCCC(O)CC(O)=O CCCCCCCCCCCC(O)CC(O)=O is A 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of 3-hydroxytetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .
The molecule COC1=C(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)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O COC1=C(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)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O is 3-demethylubiquinone-9. It is a conjugate acid of 3-demethylubiquinone-9(1-) . It is also related to or classified as ubiquinones  . It is also related to or classified as monohydroxy-1,4-benzoquinones  .
The molecule [H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O [H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O is Euphodendrophane C, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule c1ccc2c(c1)[nH]c1cnccc21 c1ccc2c(c1)[nH]c1cnccc21 is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as mancude organic heterotricyclic parent , beta-carbolines .
The molecule CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)[O-])O)O is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate.
The molecule C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.
The molecule NC(CO)C(O)=O NC(CO)C(O)=O is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has the role of fundamental metabolite . It is a conjugate acid of serinate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  .
The molecule CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
The molecule BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+] BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+] is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has the role of dye . Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as organic sodium salt .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.
The molecule CCCC/C=C/CCCCCCCCCCCC(=O)O is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.
The molecule [H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O [H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O is Euphodendrophane B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC1=NC=C(C(=C1O)C(=O)O)C=O is a pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a pyridinecarbaldehyde, a monohydroxypyridine, a pyridinemonocarboxylic acid and a member of methylpyridines. It is a conjugate acid of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate.
The molecule COC1=CC=C(C=C1)CC2=NN=C(O2)C3=CC=C(S3)C4=CC=CS4 is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes.
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)CNC 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)CNC is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)[O-] is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z)-hexacosenoic acid.
The molecule C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC is A tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has the role of metabolite . It has the role of anti-estrogen . Its functional parent is tamoxifen . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as aromatic ether .
The molecule O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC is A triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  .
The molecule [H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O [H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O is Euphodendrophane A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O is A glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule C1=CC(=CC=C1C(=O)O)C(=O)OCCO is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=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)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate  .
The molecule O(C(=O)C=CC=CCCCCCCCCCCCCC)C O(C(=O)C=CC=CCCCCCCCCCCCCC)C is Octadecadienoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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)NC(C)C 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)NC(C)C is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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[C@@H](O)CCC\C=C\C=C\C(O)=O C[C@@H](O)CCC\C=C\C=C\C(O)=O is Ieodomycin D. It has the role of metabolite . It is also related to or classified as hydroxy fatty acid .
The molecule CCCCCCCCCCCCCCCC(=O)CC(=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 CCCCCCCCCCCCCCCC(=O)CC(=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 is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .
The molecule C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO is 4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.
The molecule CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite.