anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1 C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1 is A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is bufanolide .   It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as steroid aldehyde , 11alpha-hydroxy steroid , 14beta-hydroxy steroid , 19-oxo steroid , 5beta-hydroxy steroid , monosaccharide derivative , bufadienolide glycoside .
The molecule [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin F2alpha . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as pentol  .
The molecule CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).
The molecule [Ho] [Ho] is holmium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .
The molecule O=C1C2=C(O)C3=C(CC(O)(C)OC3)C=C2[C@H](O)[C@@H](C1)OC O=C1C2=C(O)C3=C(CC(O)(C)OC3)C=C2[C@H](O)[C@@H](C1)OC is Chrysanthone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-] C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-] is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , tricarboxylic acid dianion , peptide anion .
The molecule N(CC([O-])=O)C(CCCCC)=O N(CC([O-])=O)C(CCCCC)=O is A monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .
The molecule CN(C)N=NC1=C(NC=N1)C(=O)N is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CN)C(=O)[O-] is a beta-amino-acid anion that is the conjugate base of beta-alanine. It has a role as a fundamental metabolite. It is a conjugate base of a beta-alanine.
The molecule COc1cc(ccc1O)C(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 COc1cc(ccc1O)C(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 tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin I2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as diol  . It is also related to or classified as prostaglandins I  .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1(C)C2CCC(=C)C1C2 CC1(C)C2CCC(=C)C1C2 is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has the role of plant metabolite . It is also related to or classified as pinene  .
The molecule O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C is 8'-hydroxyzearalanone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA.
The molecule CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1 CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1 is A member of the class of piperidines that is TEMPO carrying a methacryloyloxy group at position 4. It has the role of polymerisation monomer . Its functional parent is TEMPO .   It is also related to or classified as enoate ester  . It is also related to or classified as piperidines , aminoxyls .
The molecule C(NCC(O)=O)(=O)C1=C(C=CC=C1)I C(NCC(O)=O)(=O)C1=C(C=CC=C1)I is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a conjugate acid of 2-iodohippurate . It is also related to or classified as N-acylglycine  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzamides .
The molecule CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.
The molecule O=C/1NC(CC(=O)N)C(\C1=C\2/OC(C(C)C=C2)C(C)C)=O O=C/1NC(CC(=O)N)C(\C1=C\2/OC(C(C)C=C2)C(C)C)=O is Bripiodionen. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(OC)C(O)=C(OC)C2 O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(OC)C(O)=C(OC)C2 is Apuleirin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC2=C(C(=C1)O)C(=C(C=C2O)O)O is a naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol. It is a naphthalenetetrol and a naphthohydroquinone.
The molecule CCC(CC)CC CCC(CC)CC is an alkane that is pentane substituted by an ethyl group at position 3. It has the role of bacterial metabolite . It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .
The molecule CCCCCCCC\C=C/CC(O)=O CCCCCCCC\C=C/CC(O)=O is the cis-isomer of 3-dodecenoic acid. It is also related to or classified as 3-dodecenoic acid  .
The molecule OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O is A flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a  beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is also related to or classified as flavanone 7-O-beta-D-glucoside , monosaccharide derivative .
The molecule OCCCl OCCCl is A chloroethanol carrying a chloro substituent at position 2. It has the role of xenobiotic metabolite . It is also related to or classified as chloroethanol .
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O is A glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .
The molecule C(C(F)(F)F)(Cl)Br is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound.
The molecule CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C is 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .
The molecule C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O is A fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has the role of antimicrobial agent . It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .
The molecule [NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O [NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of His-Gly; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule C(C(C(O)=O)O)C(C)C C(C(C(O)=O)O)C(C)C is A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has the role of metabolite . Its functional parent is valeric acid . It is a conjugate acid of 2-hydroxy-4-methylvalerate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as branched-chain fatty acid .
The molecule C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.
The molecule O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)CC(C)CC6C=C5C=C4O)=C(O)C=C3C2)C O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)CC(C)CC6C=C5C=C4O)=C(O)C=C3C2)C is Aschernaphthopyrone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C is published in: Muhlecker W, Krautler, B, Moser D, Matile P and Hortensteiner S (2000) Breakdown of Chlorophyll: A Fluorescent Chlorophyll Catabolite from Sweet Pepper (Capsicum annuum). Helv. Chem. Acta. 83(1):278-286. There is a DOI but it includes characters I cannot enter. It is also related to or classified as primary fluorescent chlorophyll catabolite  .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O is an abscisic acid  anion derived from (+)-abscisic acid.  It is also related to or classified as 2-cis-abscisate  . It is also related to or classified as apo carotenoid sesquiterpenoid .
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C)O is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O is A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as trisaccharide derivative .
The molecule [In+3] [In+3] is indium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as monoatomic indium .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C is mogroside IVA. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .
The molecule [H]C(CCC(C)=C([H])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)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])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)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. Its functional parent is coenzyme A . Its functional parent is farnesoic acid . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .
The molecule C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-] is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid.
The molecule OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C is (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. It is also related to or classified as organic molecular entity .
The molecule [O-]C(=O)c1ccc([Hg])cc1 [O-]C(=O)c1ccc([Hg])cc1 is p-mercuribenzoate. Its functional parent is benzoate . It is also related to or classified as mercuribenzoate .
The molecule C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-] C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-] is A docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, 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 docosanoid anion .
The molecule N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O is A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has the role of immunogen . It has the role of Escherichia coli metabolite . It is a conjugate acid of O(4)-phosphonato-L-tyrosine(2-) .  It is also related to or classified as O(4)-phosphotyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .
The molecule C(C(C([O-])=O)O)C(C)C C(C(C([O-])=O)O)C(C)C is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . Its functional parent is valeric acid .  It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.
The molecule C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.
The molecule [O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O [O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O is the hexacarboxylate anion of mellitic acid. It is also related to or classified as hexacarboxylic acid anion .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose.
The molecule OC(=O)CCc1ccc(O)c(O)c1 OC(=O)CCc1ccc(O)c(O)c1 is A monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has the role of antioxidant . It has the role of human xenobiotic metabolite . Its functional parent is 3-phenylpropionic acid . It is a conjugate acid of 3-(3,4-dihydroxyphenyl)propanoate . It is also related to or classified as (dihydroxyphenyl)propanoic acid .
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+).
The molecule NC(=O)NC(O)=O NC(=O)NC(O)=O is A member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of urea-1-carboxylate . It is also related to or classified as ureas .