anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has a role as an antigen. It is a thiocarboxamide and a glycosphingolipid. It derives from a 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine.
The molecule C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin.
The molecule CCOC(=O)O[C@H](C)[C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
The molecule C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-lysine. Its functional parent is L-threonine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .
The molecule C1=CC(=C(C(=C1)Cl)COCCOCCCCCC[NH2+]C[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.
The molecule O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO is an L-talofuranose in which the anomeric carbon has alpha configuration. It is also related to or classified as L-talofuranose  .
The molecule C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.
The molecule C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid.
The molecule C1=CC(=CC=C1C(=O)O)O is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.
The molecule O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C is A beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is also related to or classified as beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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=C(ON=C3C)C)[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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1 O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1 is A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has the role of epitope . Its functional parent is benzonitrile . It is also related to or classified as secondary alcohol  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triazoles .
The molecule C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O is A pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
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=CC=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)S(=O)(=O)C3=CC=CC=C3 is N-[[(3R,9S,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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](/C=C/C(=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]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA.
The molecule C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).
The molecule CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
The molecule N[C@@H]([C@@H](O)C(O)=O)C(O)=O N[C@@H]([C@@H](O)C(O)=O)C(O)=O is (3R)-3-hydroxy-L-aspartic acid. It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(2-) . It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(1-) . It is also related to or classified as 3-hydroxy-L-aspartic acid  .
The molecule O=C1C2=C(O)C=CC3=C2C(=C4C5=C(C(O)=CC=C5)[C@@H]([C@@H]([C@@H]34)OC)OC)CC1 O=C1C2=C(O)C=CC3=C2C(=C4C5=C(C(O)=CC=C5)[C@@H]([C@@H]([C@@H]34)OC)OC)CC1 is 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one. It is also related to or classified as phenylpropanoid .
The molecule COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC is N-(4,5-dihydrothiazol-2-yl)-3-(2,4-dimethoxyphenyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCN=C(N)N)N)O)N is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3 is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.
The molecule C[NH+](C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).
The molecule C(=O)(C(=O)O)NC(=O)N is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate.
The molecule [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C is 17alpha-hydroxywithaferin A.  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , 27-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .
The molecule S(CCC(N)C(O)=O)(C)(=O)=O S(CCC(N)C(O)=O)(C)(=O)=O is A methionine derivative in which the sulfur has been oxidised to the corresponding sulfone.  It is also related to or classified as sulfone  . It is also related to or classified as methionine derivative , non-proteinogenic alpha-amino acid .
The molecule C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-asparagine. Its functional parent is L-threonine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .
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=CN(C=N3)C 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=CN(C=N3)C is N-[[(3S,9S,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,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C is 4-hydroxybenzoic acid [2-oxo-3-(1,3,3-trimethyl-2-indolylidene)propyl] ester. It is also related to or classified as 4-hydroxybenzoate ester  .
The molecule O[Mo](=O)(=O)[O-] is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.
The molecule COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+] is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-).
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).
The molecule C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).
The molecule CC(=CC[C@H](CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=CC=C3O)O)O)OC)C(=C)C)C is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
The molecule CCCCCC/C=C\\CCCCCCCC(=O)O is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dUMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O is 2,3-diacetyloxybenzoic acid.   It is also related to or classified as carboxylic ester  . It is also related to or classified as benzoic acids , salicylates .
The molecule C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-] is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.
The molecule C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CBr)CC(=O)O)CC(=O)O is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
The molecule CC(C(=O)C)C(=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-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.
The molecule CC(C)CCCCCCCNS(=O)(=O)O is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate.
The molecule CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO is A monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is hydratropic acid . It is also related to or classified as ketoxime  . It is also related to or classified as monocarboxylic acid .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.
The molecule C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3 C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3 is LSM-36770. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.
The molecule C[C@@H]1C[C@H](CC(C1=O)(C)C)O is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite.
The molecule C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).
The molecule C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl is LSM-36769. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O is A pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
The molecule c1c[nH+]c[nH]1 c1c[nH+]c[nH]1 is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of 1H-imidazole . It is also related to or classified as imidazolium ion .
The molecule C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])[NH3+])N is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.
The molecule C/C(=C\\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
The molecule C1=C(NC(=C1)O)C(=O)[O-] is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid.
The molecule CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.
The molecule C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3 C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3 is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has the role of C-X-C chemokine receptor type 4 antagonist . It has the role of antineoplastic agent . It has the role of immunological adjuvant . It has the role of anti-HIV agent . Its functional parent is 1,4,8,11-tetraazacyclotetradecane . It is also related to or classified as benzenes , crown amine , azacycloalkane , secondary amino compound , tertiary amino compound , azamacrocycle .
The molecule Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1 Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1 is A stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .
The molecule CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O is LSM-36830.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .
The molecule C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl is N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.
The molecule C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+] is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).