anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .
The molecule C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O is conjugate base of (R)-S-lactoylglutathione. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion .
The molecule O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O is A hydrate that is the pentahydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .
The molecule C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)N)=C\CCCCCCCC C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)N)=C\CCCCCCCC is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-glutaminate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-glutamine derivative .
The molecule [Li+].CC(=O)[O-] is an acetate salt comprising equal numbers of acetate and lithium ions. It is an organic lithium salt and an acetate salt. It contains an acetate.
The molecule c1ccc2cc3ccccc3cc2c1 c1ccc2cc3ccccc3cc2c1 is an ortho-fused tricyclic hydrocarbon comprising three fused benzene rings. It is also related to or classified as acene  . It is also related to or classified as ortho-fused tricyclic hydrocarbon , anthracenes .
The molecule C(=CCCOC(=O)C)(C)C C(=CCCOC(=O)C)(C)C is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. Its functional parent is 4-methylpent-3-en-1-ol . It is also related to or classified as acetate ester  . It is also related to or classified as olefinic compound .
The molecule P(=O)([O-])([O-])O.[K+].[K+] P(=O)([O-])([O-])O.[K+].[K+] is A potassium salt that is the dipotassium salt of phosphoric acid. It has the role of buffer . It is also related to or classified as inorganic phosphate , potassium salt .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC=C(O)C=C4)=C2)CC O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC=C(O)C=C4)=C2)CC is 6-Hydroxykaempferol 3,6-dimethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H]C(=O)CC(C)CCC=C(C)C [H]C(=O)CC(C)CCC=C(C)C is A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as aldehyde  . It is also related to or classified as monoterpenoid .
The molecule C12=CC=CC=C1OC(=CC2=O)C=3C=CC=C(C3)OC C12=CC=CC=C1OC(=CC2=O)C=3C=CC=C(C3)OC is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has the role of plant metabolite . It is also related to or classified as 3'-methoxyflavones  .
The molecule [13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3] [13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3] is A (13)C-modified compound that is caffeine in which the carbon atoms of the three methyl groups at positions 1, 3 and 7 are replaced by (13)C isotopes. It is also related to or classified as (13)C-modified compound , oxopurine .
The molecule CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.
The molecule O=C1C2=C(O)C=C(OC)C=C2[C@@H]3O[C@]4(C[C@@H]3[C@@H]1CO4)C O=C1C2=C(O)C=C(OC)C=C2[C@@H]3O[C@]4(C[C@@H]3[C@@H]1CO4)C is Ulosporin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)C=C)=C(C2C)C=C C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)C=C)=C(C2C)C=C is divinylchlorophyll a' is the C13(2)-epimer of divinylchlorophyll a. It is also related to or classified as chlorophyll  .
The molecule O=C1N2[C@@](CCC2)(C(=O)N[C@H]1C)[H] O=C1N2[C@@](CCC2)(C(=O)N[C@H]1C)[H] is cis-Cyclo[L-Ala-L-Pro]. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 is A hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively. It is also related to or classified as hydroxyisoflavanone .
The molecule C(\CCCCCCCC(=O)N[C@H](C(O)=O)CO)=C\CCCCCCCC C(\CCCCCCCC(=O)N[C@H](C(O)=O)CO)=C\CCCCCCCC is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has the role of bone density conservation agent . It has the role of mouse metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-serinate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-serine derivative .
The molecule O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O is Caffeic Acid-13C9. It is also related to or classified as (13)C-modified compound , hydroxycinnamic acid .
The molecule OC[C@H]1O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O OC[C@H]1O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O is A hexose phosphate that is alpha-D-mannose phosphorylated on O-2 and O-4. It is also related to or classified as hexose phosphate .
The molecule CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3[C@@H]([C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)O)OC)(C)C is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide.
The molecule [H][As+]([H])([H])[H] [H][As+]([H])([H])[H] is arsonium. It is a conjugate acid of arsane . It is also related to or classified as arsenic hydride , onium cation , arsonium ion .
The molecule CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O is an L-cysteine derivative that results when maleimide reacts with the thiol group of L-cysteine forming a thioether bond. It is also related to or classified as organic sulfide  . It is also related to or classified as maleimides , L-cysteine derivative .
The molecule O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O is alpha-ketoglutaric acid-13C4. It is a conjugate acid of alpha-ketoglutarate-13C4 . It is also related to or classified as (13)C-modified compound , dicarboxylic acid .
The molecule C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CC1=CC=CC=C1)=O C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CC1=CC=CC=C1)=O is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-L-phenylalaninate .  It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as fatty amide .
The molecule CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as HPODE(1-) .
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having palmitoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule CCCCCCCC(=O)OCC CCCCCCCC(=O)OCC is A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  . It is also related to or classified as octanoate ester  .
The molecule CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.
The molecule [C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+] [C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+] is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate . It is also related to or classified as (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid  .
The molecule C1CSC1 is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.
The molecule CC(C)(O)[C@@H](O)C([O-])=O CC(C)(O)[C@@H](O)C([O-])=O is (R)-2,3-dihydroxy-3-methylbutanoate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2,3-dihydroxy-3-methylbutanoate  .
The molecule C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C C=C([C@H]1CC(O[C@](CC1)(C)O)=O)C is A (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. Its functional parent is (1S,4R)-1-hydroxylimonen-2-one . It is also related to or classified as (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .
The molecule CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is also related to or classified as HPODE(1-) .
The molecule C1=CC=C(C(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-] is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone.
The molecule COP(N)(=S)Oc1ccccc1C(=O)OC(C)C COP(N)(=S)Oc1ccccc1C(=O)OC(C)C is isocarbophos. It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is isopropyl salicylate .   It is also related to or classified as isopropyl ester  . It is also related to or classified as organothiophosphate insecticide , salicylates , organic phosphonate , phosphonic ester .
The molecule C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C C=C([C@@H]1CC(O[C@@](CC1)(C)O)=O)C is A (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. Its functional parent is (1R,4S)-1-hydroxylimonen-2-one . It is also related to or classified as (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.
The molecule O[C@H](C=O)C(=O)COP(O)(O)=O O[C@H](C=O)C(=O)COP(O)(O)=O is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. Its functional parent is L-erythrose . It is also related to or classified as aldehyde  . It is also related to or classified as ketoaldose phosphate .
The molecule NCCCC(O)=O NCCCC(O)=O is A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has the role of neurotransmitter . It has the role of signalling molecule . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyric acid . It is a conjugate acid of gamma-aminobutyrate . It is also related to or classified as monocarboxylic acid , gamma-amino acid .
The molecule O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2 O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2 is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-[4-(cyclohexyloxy)butoxy]phenyl]propoxy]-. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C(NC1=CC=CC=C1)NN O=C(NC1=CC=CC=C1)NN is chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 5a. It is also related to or classified as ureas .
The molecule C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1 is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.
The molecule [C@@H]1(C2=CC=CC=C2)[C@@H](N)C1 [C@@H]1(C2=CC=CC=C2)[C@@H](N)C1 is A 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is also related to or classified as 2-phenylcyclopropan-1-amine  .
The molecule C[NH+](C)C C[NH+](C)C is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is a conjugate acid of trimethylamine . It is also related to or classified as ammonium ion derivative .
The molecule [C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-] [C@H](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)COP(OC[C@H](CO)O)(=O)[O-] is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .
The molecule [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=CC=CC=C2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)C2=CC=CC=C2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@]13[H])OC is A naturally occurring norditerpenoid alkaloid that is isolated from several species of Delphinium. It is a highly potent and selective antagonist of alpha7 nicotinic acetylcholine receptors (IC50 = 2 nM). It has the role of phytotoxin . It has the role of nicotinic antagonist . It has the role of plant metabolite .  It is also related to or classified as ether  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboximide  . It is also related to or classified as diterpene alkaloid , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .
The molecule C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .
The molecule C[N+]1(CCCCC1)CCCS([O-])(=O)=O C[N+]1(CCCCC1)CCCS([O-])(=O)=O is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. It is also related to or classified as ammonium betaine .
The molecule [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C is A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of Escherichia coli metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .
The molecule COP(=O)(OC)OC(Br)C(Cl)(Cl)Br COP(=O)(OC)OC(Br)C(Cl)(Cl)Br is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has the role of acaricide . It has the role of antibacterial agent . It has the role of agrochemical . It has the role of antifungal agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as dialkyl phosphate , organophosphate insecticide .
The molecule [C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+] [C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+] is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-).
The molecule CCC(O)CC(=O)C(O)=O CCC(O)CC(=O)C(O)=O is A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. Its functional parent is hexanoic acid . It is a conjugate acid of 4-hydroxy-2-oxohexanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as hydroxy fatty acid , 4-hydroxy monocarboxylic acid , oxo fatty acid .
The molecule C(CCCSSCCCC([O-])=O)([O-])=O C(CCCSSCCCC([O-])=O)([O-])=O is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-] C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-] is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has the role of bacterial metabolite . It is a conjugate acid of aurachin B(1-) . It is also related to or classified as quinoline N-oxide , heteroaryl hydroxy compound , olefinic compound , A-type aurachin .
The molecule C(C([O-])=O)(CO)(CO)[NH3+] C(C([O-])=O)(CO)(CO)[NH3+] is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol.
The molecule NC(CCO)C(O)=O NC(CCO)C(O)=O is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has the role of metabolite . It is a conjugate acid of homoserinate . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule SCCCC([O-])=O SCCCC([O-])=O is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule [K+].[H]C([O-])=O [K+].[H]C([O-])=O is the potassium salt of formic acid. It has the role of buffer . Its functional parent is formic acid . It is also related to or classified as potassium salt , one-carbon compound .
The molecule [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C is A C21-steroid that is cortisone in which the oxo group at position 20 is replaced by a hydroxy group. It has the role of human urinary metabolite . Its functional parent is cortisone .    It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .