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 glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule OC(=O)C1CCCNC1 OC(=O)C1CCCNC1 is A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is also related to or classified as piperidinemonocarboxylic acid , beta-amino acid .
The molecule COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3 is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotetracyclic compound. It derives from a canthin-6-one.
The molecule Cn1c2ccccc2c(=O)oc1=O Cn1c2ccccc2c(=O)oc1=O is A 3,1-benzoxazin-1,4-dione having an N-methyl substituent. It is also related to or classified as benzoxazine .
The molecule C1C(OP(=O)(O1)O)CO is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C(CO)N(CCO)CCO.Cl is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has a role as a surfactant. It contains a triethanolammonium.
The molecule O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C[C@@H](O)[C@@H]3O)C)CO O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C[C@@H](O)[C@@H]3O)C)CO is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .
The molecule C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C=O)C)O)C)[H] C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C=O)C)O)C)[H] is A 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. Its functional parent is 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol . It is also related to or classified as 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid  .
The molecule C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H] C=1C=2[C@]3(CC[C@]4([C@]([C@@]3(CCC2C(=C(C1)O)OC)[H])(CC[C@@H]4O)[H])C)[H] is A 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as phenols  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as aromatic ether , 3-hydroxy steroid .
The molecule ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)/C=C\C=C\CCC)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)/C=C\C=C\CCC)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C is Ramoplanin A1. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .
The molecule Cc1ncc(COP([O-])([O-])=O)c(N)n1 Cc1ncc(COP([O-])([O-])=O)c(N)n1 is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
The molecule O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O is A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has the role of Escherichia coli metabolite . Its functional parent is carbamic acid . It is a conjugate acid of 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) . It is also related to or classified as 1-(phosphoribosyl)imidazole .
The molecule C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O is A member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. Its functional parent is rifampicin . It is a conjugate acid of 21-phosphorifampicin(2-) .  It is also related to or classified as hydrazone  .     It is also related to or classified as phosphate monoester  . It is also related to or classified as rifamycins , N-iminopiperazine , N-methylpiperazine , cyclic ketal , semisynthetic derivative .
The molecule C1=CC=C(C=C1)N2C(COC3=CC=CC=C3)=NN=C2SC=4C=CC(=C5C=CC=NC54)[N+]([O-])=O C1=CC=C(C=C1)N2C(COC3=CC=CC=C3)=NN=C2SC=4C=CC(=C5C=CC=NC54)[N+]([O-])=O is MIND4. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .
The molecule C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N is 4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule CC(C)CCCCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisoheptadecanoyl-CoA(4-).
The molecule C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(CO)C)O)C)[H] C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(CO)C)O)C)[H] is A 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. Its functional parent is 14-demethyllanosterol . It is also related to or classified as 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid  .
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 glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N is 2-[[(3-amino-4-carbamoyl-5-cyclohexylimino-2H-thiophen-2-yl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen 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\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O 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\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-) .
The molecule C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.
The molecule C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has the role of plant metabolite . It is also related to or classified as ent-kaurane diterpenoid .
The molecule OC1=C(CC=C)C=CC=C1C(O)=O OC1=C(CC=C)C=CC=C1C(O)=O is 3-allyl-2-hydroxybenzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C is a tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has a role as an antineoplastic agent and a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule O=C1C2=C(C(=O)C3=C1C(OC4C3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)C=7C8OC(=O)CC8OC(C7C(C6=C5)=O)C O=C1C2=C(C(=O)C3=C1C(OC4C3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)C=7C8OC(=O)CC8OC(C7C(C6=C5)=O)C is Crisamicin A. It is also related to or classified as lactone  . It is also related to or classified as lignan  .
The molecule [C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H] [C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H] is A 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  .
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(=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(=O)C1)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C is Outovirin C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C(CCNCCCNCCCN)CN is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+).
The molecule C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O is A member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has the role of antineoplastic agent . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin J3 . It is a conjugate acid of Delta(12)-prostaglandin J3(1-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as prostaglandins J  .
The molecule CNCCCCN CNCCCCN is an N-monosubstituted putrescine where the N-substituent is methyl. It has the role of mouse metabolite . It is also related to or classified as N-substituted putrescine .
The molecule [NH3+][C@@H](CS)C(O)=O [NH3+][C@@H](CS)C(O)=O is the L-enantiomer of cysteinium. It has the role of fundamental metabolite . It is a conjugate acid of L-cysteine . It is a conjugate acid of L-cysteine zwitterion . It is also related to or classified as cysteinium  .
The molecule O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3 O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3 is Sudachitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(C)=CCCC(O)(CC([O-])=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 CC(C)=CCCC(O)(CC([O-])=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 pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .
The molecule C1C[C@H](N(C1)C(=O)CN)C(=O)NC2=CC3=CC=CC=C3C=C2 is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3 O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3 is Sideritiflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C(=C(O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] is A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of estrogen . It has the role of genotoxin . It has the role of biomarker . It has the role of human metabolite . Its functional parent is estrone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , 3-hydroxy steroid .
The molecule C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3 C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3 is N-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
The molecule O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O is A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O is A dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate . It is also related to or classified as DiHDPE .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C is A N-acylglycinate that is the  conjugate base of glycodeoxycholic acid. It has the role of human metabolite . It is also related to or classified as N-acylglycinate  .
The molecule COC=1C=C(C=CC1/N=N/C=2C=CC=3C(=CC(=C(C3C2[O-])N)S(O)(=O)=O)S([O-])(=O)=O)C=4C=CC(=C(C4)OC)/N=N/C=5C=CC=6C(=CC(=C(C6C5[O-])N)S(O)(=O)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+] COC=1C=C(C=CC1/N=N/C=2C=CC=3C(=CC(=C(C3C2[O-])N)S(O)(=O)=O)S([O-])(=O)=O)C=4C=CC(=C(C4)OC)/N=N/C=5C=CC=6C(=CC(=C(C6C5[O-])N)S(O)(=O)=O)S([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+] is Chicago Sky Blue 6B. It has the role of vesicular glutamate transport inhibitor . It has the role of histological dye . It is also related to or classified as bis(azo) compound .
The molecule N[C@H](Cc1ccc([O-])cc1)C([O-])=O N[C@H](Cc1ccc([O-])cc1)C([O-])=O is the D-enantiomer of tyrosinate(2-). It has the role of Escherichia coli metabolite . It is also related to or classified as tyrosinate(2-)  .
The molecule CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4 CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4 is [(2R,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
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(=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(=O)C1)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] is A sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . It is also related to or classified as sphingomyelin  .
The molecule O[C@@H]([C@H](N)CC(O)=O)C O[C@@H]([C@H](N)CC(O)=O)C is L-beta-Homothreonine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4 C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4 is 6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tyrosine.