anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has the role of immunological adjuvant . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as ketoxime  .
The molecule NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes.
The molecule [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO is aldehydo-D-galactose. It is also related to or classified as D-galactose  . It is also related to or classified as aldehydo-galactose  .
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O is A CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. Its functional parent is aldehydo-D-ribose . It is a conjugate acid of CDP-D-ribose(2-) . It is also related to or classified as CDP-sugar  .
The molecule CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
The molecule CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O is A sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug .   It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid , bridged compound .
The molecule O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .
The molecule C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCS(=O)(=O)O)/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)O)(C)C is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-).
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC is LSM-38216. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O is A CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. Its functional parent is D-ribulose . It is a conjugate acid of CDP-D-ribulose(2-) . It is also related to or classified as CDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .
The molecule C(CC(=O)[O-])C(=O)C(C(=O)[O-])O is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid.
The molecule O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)C O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)C is Octacosanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .
The molecule CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45 is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.
The molecule N#C[Fe--](C#N)(C#N)C#N N#C[Fe--](C#N)(C#N)C#N is tetracarbonylferrate(2-). It is also related to or classified as iron coordination entity , metal carbonyl .
The molecule [H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O [H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O is A sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has the role of metabolite . It has the role of anti-HSV-1 agent . It is also related to or classified as organic peroxide , sesterterpenoid , terpene ketone , dioxo monocarboxylic acid , methyl ketone .
The molecule O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .
The molecule O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3 O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3 is 5,7-dihydroxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O is A polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , icosanoid anion .
The molecule C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has the role of bacterial metabolite . It is a conjugate acid of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate . It is also related to or classified as hydroxy seco-steroid , oxo seco-steroid , steroid acid .
The molecule C1=CSC(=C1)C=O is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
The molecule CC(C)C1(CC=C)C(=O)NC(=O)NC1=O CC(C)C1(CC=C)C(=O)NC(=O)NC1=O is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a  prop-1-en-3-yl group at position 5. It is also related to or classified as barbiturates  .
The molecule [H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO [H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO is dehydroascorbic acid having the L-configuration. It has the role of coenzyme . It has the role of mouse metabolite . Its functional parent is L-ascorbic acid . It is a conjugate acid of L-dehydroascorbate . It is also related to or classified as dehydroascorbic acid  . It is also related to or classified as vitamin C .
The molecule CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2 CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2 is 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1 COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1 is A biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , ring assembly , biflavonoid , hydroxyflavan , methoxyflavan .
The molecule O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O is A myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .
The molecule CSC1=NC(=NC2=C1NC=N2)N is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.
The molecule C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N is CMP-9-O-acetyl-3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate(2-). Its functional parent is 3-deoxy-D-glycero-beta-D-galacto-nonulosonate . It is also related to or classified as organic molecular entity .
The molecule CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 is albendazole S-oxide. Its functional parent is albendazole . It is also related to or classified as sulfoxide  .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
The molecule CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3 CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3 is [(2R,3R)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1 COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1 is A biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , ring assembly , biflavonoid , hydroxyflavan , methoxyflavan .
The molecule O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol tetrakisphosphate .
The molecule CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1 CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1 is 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile. Its functional parent is cyanazine . It is also related to or classified as chloro-1,3,5-triazine , 1,3,5-triazinylamino nitrile , diamino-1,3,5-triazine .
The molecule CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)[O-])C is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid.
The molecule CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane.
The molecule CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 is A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has the role of anthelminthic drug . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It is also related to or classified as aryl sulfide , benzimidazolylcarbamate fungicide , benzimidazoles , carbamate ester .
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[N+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3)C is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine.
The molecule C\C=C\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\C=C\[C@@H]1O C\C=C\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\C=C\[C@@H]1O is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .
The molecule C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N is 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent.
The molecule O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol tetrakisphosphate .
The molecule C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O is major microspecies at pH 7.3. Its functional parent is FMNH2(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C is N-(4-bromophenyl)-2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]benzamide. It is also related to or classified as thienopyrimidine  . It is also related to or classified as benzamides .
The molecule O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC is 5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/N is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-).
The molecule C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H] C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H] is A diterpene produced by a diterpene synthase from Micromonospora sp. It has the role of bacterial metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as bicyclic compound , eunicellin diterpenoid .
The molecule [C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C3=C(C=4N(C=N3)C=CN4)N=C2 [C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C3=C(C=4N(C=N3)C=CN4)N=C2 is A nucleobase adduct obtained by addition of an etheno group across positions 1 and N(6) of adenine. Its functional parent is adenosine . It is also related to or classified as purine nucleobase  .
The molecule C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-] C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-] is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has the role of biological pigment . It has the role of antibacterial agent . It has the role of virulence factor . It has the role of bacterial metabolite . It is also related to or classified as iminium betaine , phenazines .
The molecule C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/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)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-).
The molecule O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule BrC1=C(OC)C2=C3OC(=CC(C3=C(O)C(=C2C=C1OC)Br)=O)C BrC1=C(OC)C2=C3OC(=CC(C3=C(O)C(=C2C=C1OC)Br)=O)C is 6,9-dibromoflavasperone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\C=C\2 [H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\C=C\2 is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .
The molecule OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .
The molecule COc1nc(N)nc(N)n1 COc1nc(N)nc(N)n1 is 6-methoxy-1,3,5-triazine-2,4-diamine. Its functional parent is 2-methoxy-1,3,5-triazine . It is also related to or classified as methoxy-1,3,5-triazine .
The molecule CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2 is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.
The molecule CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.