anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] is A steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has the role of mouse metabolite . Its functional parent is 2-methoxy-17beta-estradiol . It is a conjugate acid of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , aromatic ether .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCN)NC4=NC=CC(=N4)C5=CN=CC=C5 is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.
The molecule [Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 [Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as hydrochloride .
The molecule [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has the role of Escherichia coli metabolite . Its functional parent is D-allose . It is a conjugate acid of D-allose 6-phosphate(2-) . It is also related to or classified as allose phosphate .
The molecule CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+] is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium.
The molecule CC(CCC=C(C)C)CCO is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F is N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.
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)/C=C/SC)O is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA.
The molecule O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO is Isoastragaloside II.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose.
The molecule CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43 is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).
The molecule [H]C(=O)CCO [H]C(=O)CCO is 3-hydroxypropanal.  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as propanals .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=2C(C(C)C(N1)=O)=CC=CC2 C1=2C(C(C)C(N1)=O)=CC=CC2 is A member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group.  It is also related to or classified as methylindole  . It is also related to or classified as oxindoles .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
The molecule OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O is A tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is also related to or classified as benzoic acids , tetracarboxylic acid .
The molecule C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-] C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-] is major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.
The molecule CC(=O)OC1=CC=CC=C1C(=O)[O-] is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It derives from a salicylate. It is a conjugate base of an acetylsalicylic acid.
The molecule C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.
The molecule OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is sucrose 6(F)-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is sucrose . It is a conjugate acid of sucrose 6(F)-phosphate(2-) . It is also related to or classified as disaccharide phosphate .
The molecule [H][N+]([H])([H])[H].OP(O)([O-])=O [H][N+]([H])([H])[H].OP(O)([O-])=O is the ammonium salt of phosphoric acid (molar ratio 1:1). It has the role of fertilizer . It is also related to or classified as ammonium salt .
The molecule CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.
The molecule C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])[O-])[NH+](C)C is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule OC(=O)c1cc(O)cc(=O)c(O)c1 OC(=O)c1cc(O)cc(=O)c(O)c1 is A derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of stipitatate(2-) . It is a conjugate acid of stipitatate(1-) . It is also related to or classified as monocarboxylic acid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4 is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3 is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)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 is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA.
The molecule CCCCCCCCCCCCCC(=O)[C@H](CO)N is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate.
The molecule OC(CC1=CC(OC)=C(O)C=C1)C(=O)C OC(CC1=CC(OC)=C(O)C=C1)C(=O)C is 3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O is D-arabinono-1,4-lactone. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is D-arabinonic acid . It is also related to or classified as arabinono-1,4-lactone .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid.
The molecule C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4 is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.
The molecule C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](/C(=C/C(=N1)C(=C2CC(=O)O)CCC(=O)O)/N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of a precorrin-6Y(6-).
The molecule [I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12 [I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12 is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as quinolines , cyanine dye , ammonium salt , organic iodide salt , 1,3-benzoxazoles .
The molecule C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate.
The molecule [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-).
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an apigenin. It is a conjugate acid of an apigenin 7-O-beta-D-glucoside(1-). It is an enantiomer of an apigenin 7-O-beta-L-glucoside.
The molecule O=C/1N[C@@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C\C)C)CC=3NC=NC3)[C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C)C)CCC(=O)N O=C/1N[C@@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(N[C@@H](C(N[C@@H](C(N\C1=C\C)=O)CC2=CC=C(O)C=C2)=O)[C@H](O)C)=O)NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C\C)C)CC=3NC=NC3)[C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C)C)CCC(=O)N is Sch 20562. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .
The molecule C\C(CC(O)=O)=C/C(=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)N1C=NC2=C1N=CN=C2N C\C(CC(O)=O)=C/C(=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)N1C=NC2=C1N=CN=C2N is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . Its functional parent is (E)-3-methylglutaconic acid . It is a conjugate acid of trans-3-methylglutaconyl-CoA(5-) . It is also related to or classified as glutaconyl-CoA .
The molecule CSCCCN CSCCCN is A derivative of propylamine having a methylmercapto group at the 3-position. Its functional parent is 3-aminopropane-1-thiol . Its functional parent is propylamine . It is also related to or classified as organic sulfide  . It is also related to or classified as primary amino compound .
The molecule C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.
The molecule O[Se](=O)(=O)[O-] is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.
The molecule CC(CCCCCCCCCCCCCCCCCC(=O)O)O is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate.
The molecule OC(C1=C(O)C=C(OC)C=C1)C(O)=O OC(C1=C(O)C=C(OC)C=C1)C(O)=O is 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34 CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34 is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has the role of fluorochrome . It is also related to or classified as organoammonium salt , organic heteroheptacyclic compound .
The molecule C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5 C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5 is A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule OC(=O)\C=C\[N+]([O-])=O OC(=O)\C=C\[N+]([O-])=O is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. Its functional parent is acrylic acid . It is a conjugate acid of 3-nitroacrylate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .
The molecule CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene.
The molecule [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O is A hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .
The molecule CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)[O-])O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate.
The molecule CC1=CC(=C(C(=C1C(=O)O)[O-])C)O is a dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 3-methylorsellinic acid.
The molecule CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2 CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2 is 2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones.
The molecule [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of aldehydo-D-arabinose 5-phosphate(2-) . It is also related to or classified as D-arabinose 5-phosphate .