anonymous041/ChEBI-Augmented huggingface dataset:
The molecule Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1 Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1 is the dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate , pyrimidone , aminopyrimidine , organophosphate oxoanion .
The molecule COc1ccc2C3COc4cc(O)ccc4C3Oc2c1 COc1ccc2C3COc4cc(O)ccc4C3Oc2c1 is A member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has the role of phytoalexin . It is also related to or classified as pterocarpans  .
The molecule [H]C(=O)C(=C)C1CC=C(C)C1(C)C [H]C(=O)C(=C)C1CC=C(C)C1(C)C is 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde. Its functional parent is acrolein . Its functional parent is alpha-campholenaldehyde . It is also related to or classified as enal  .
The molecule O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCCCC O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCCCC is Nocardichelin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl is A member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic alcohol  . It is also related to or classified as pyrimidines .
The molecule CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)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=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=CCSC[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a S-allylcysteine.
The molecule O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4C[C@H]3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4C[C@H]3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O is Hexaricin H. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O is A C19-gibberellin, initially identified in Gibberella fujikuroi. It has the role of plant metabolite . It is a conjugate acid of gibberellin A1(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.
The molecule CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O is A glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has the role of human metabolite . It is a conjugate acid of gamma-Glu-Val(1-) . It is also related to or classified as glutamyl-L-amino acid .
The molecule CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31.Cl is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has a role as an adrenergic antagonist, a histamine antagonist, an antiparkinson drug and a muscarinic antagonist. It contains a profenamine.
The molecule O=c1[nH]c2[nH]ncc2c(=O)[nH]1 O=c1[nH]c2[nH]ncc2c(=O)[nH]1 is A  pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of drug metabolite . It is also related to or classified as pyrazolopyrimidine .
The molecule C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl is N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule OCCCCCC(C)C OCCCCCC(C)C is A primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has the role of mammalian metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound .
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)CC4=CC=NC=C4 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)CC4=CC=NC=C4 is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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 CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]3(C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.
The molecule O=C(OC1=C(OC)C(OC)=CC=C1C=C(C)C)C O=C(OC1=C(OC)C(OC)=CC=C1C=C(C)C)C is Trichorin B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-] C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-] is A peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .
The molecule C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4 is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.
The molecule C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a member of phytosterols, a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a mouse metabolite. It derives from a hydride of a campestane.
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)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)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1OC(CC1C2OOC(CCCCCCCC(OC)=O)C=C2)C(OO)CC O1OC(CC1C2OOC(CCCCCCCC(OC)=O)C=C2)C(OO)CC is methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate. It is also related to or classified as fatty acid methyl ester  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O is the carotenol formed by demethylation of the carotenoid ether spheroidene. It is also related to or classified as carotenol .
The molecule C(=C\\NC(=O)N)\\C(=O)O is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.
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)NC3=CC=CC=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)NC3=CC=CC=C3 is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is also related to or classified as D-hexose 6-phosphate(2-) .
The molecule CC[C@H](C)[C@H](N)C(=O)NCC(O)=O CC[C@H](C)[C@H](N)C(=O)NCC(O)=O is A dipeptide formed from L-isoleucine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
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)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has a role as an antibacterial drug, an allergen and an Escherichia coli metabolite. It is a conjugate base of a framycetin(6+).
The molecule N[C@@H](CCCCNC(N)=N)C(O)=O N[C@@H](CCCCNC(N)=N)C(O)=O is an L-lysine derivative that is the L-enantiomer of homoarginine. It has the role of biomarker . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of xenobiotic metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as homoarginine , L-lysine derivative , non-proteinogenic L-alpha-amino acid .
The molecule OC(=O)\C=C/C=C(C(O)=O)C(O)=O OC(=O)\C=C/C=C(C(O)=O)C(O)=O is 2-carboxy-cis,cis-muconic acid. It is a conjugate acid of 2-carboxylato-cis,cis-muconate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC [NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .
The molecule COc1ccccc1[N+]([O-])=O COc1ccccc1[N+]([O-])=O is A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has the role of carcinogenic agent . It is also related to or classified as 2-nitroanisoles  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z,13Z)-hexadecatrienoyl and (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
The molecule CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has the role of pyrethroid ether insecticide . Its functional parent is 2-(4-ethoxyphenyl)-2-methylpropan-1-ol . It is also related to or classified as aromatic ether .
The molecule O1C=2C(=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C)C(=O)C(OC)=C1C3=CC=CC=C3 O1C=2C(=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C)C(=O)C(OC)=C1C3=CC=CC=C3 is (2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid. 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)NS(=O)(=O)C3=CC=C(C=C3)C)[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)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C is N-[(3R,9S,10R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(CCO)CCC=C(C)C CC(CCO)CCC=C(C)C is A monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has the role of plant metabolite . It is also related to or classified as monoterpenoid .
The molecule CC1=C2[C@@H](C[C@H]3[C@]4([C@H](C[C@@H]([C@@]35[C@@H]2O5)OC(=O)C)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.
The molecule Cl[C@@H]1C([C@@H]([C@](O)(C)CC1)C[C@@]23OC([C@@H](O)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C Cl[C@@H]1C([C@@H]([C@](O)(C)CC1)C[C@@]23OC([C@@H](O)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C is 3-hydroxy-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2-dimethyl-3,10a-dihydro-2H-benzo[g]chromene-5,10-dione (MDN-0170). It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O is a disaccharide derivative that is beta-lactose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a glycoside, a C-nitro compound and a disaccharide derivative. It derives from a beta-lactose and a 4-nitrophenol.
The molecule [As](=O)(CCCCCCCCCCCCCCC(O)=O)(C)C [As](=O)(CCCCCCCCCCCCCCC(O)=O)(C)C is 15-dimethylarsinoyl pentadecanoic acid. It is also related to or classified as long-chain fatty acid  .
The molecule [C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC [C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC is A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of agonist . Its functional parent is 3',5'-cyclic AMP .   It is also related to or classified as butyrate ester  . It is also related to or classified as 3',5'-cyclic purine nucleotide , butanamides .
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)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)F)[C@H](C)CO)C)CNC is 1-(4-fluorophenyl)-3-[(3S,9S,10R)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F is 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61 COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61 is A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O is A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 34:2  .
The molecule CC(=O)C1=CC(C)=C(O)C=C1 CC(=O)C1=CC(C)=C(O)C=C1 is A monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has the role of insect attractant . It has the role of volatile oil component . Its functional parent is acetophenone . It is also related to or classified as hydroxytoluene  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone .
The molecule CCCCNC(=O)[C@H](CO)NC(=O)[C@@H](C1=CC=CC=C1)O is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-serine derivative.
The molecule S(OC1=CC2=C(C(OC(CCCC(=O)CCCC=C2)C)=O)C(O)=C1)(O)(=O)=O S(OC1=CC2=C(C(OC(CCCC(=O)CCCC=C2)C)=O)C(O)=C1)(O)(=O)=O is Zearalenone 4-sulfate. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .
The molecule C\C(=C/C(O)=O)C(O)=O C\C(=C/C(O)=O)C(O)=O is A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is fumaric acid . It is a conjugate acid of mesaconate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .
The molecule OC(Cc1ccc(O)cc1)C(O)=O OC(Cc1ccc(O)cc1)C(O)=O is A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is rac-lactic acid . It is a conjugate acid of 3-(4-hydroxyphenyl)lactate . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy carboxylic acid  .
The molecule C1[C@@H]([C@H](C(=O)O1)O)O is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.
The molecule C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-] C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-] is major microspecies at pH 7.3. Its functional parent is delphinidin(1-) . It is also related to or classified as anthocyanin cation  .
The molecule C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O is major microspecies at pH 7.3. Its functional parent is peonidin(1-) . It is also related to or classified as oxonium betaine .
The molecule Cl[H] Cl[H] is A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms. It has the role of mouse metabolite . It is a conjugate acid of chloride .  It is also related to or classified as hydrogen halide  . It is also related to or classified as gas molecular entity , chlorine molecular entity , mononuclear parent hydride .
The molecule Nc1ncnc2n(cnc12)[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 Nc1ncnc2n(cnc12)[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 an ADP-aldose in which the aldose component is specified as D-galactopyranose. It is also related to or classified as ADP-aldose  .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)CO)O)O is a linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule C[C@H](CCO)CCC=C(C)C C[C@H](CCO)CCC=C(C)C is A  citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is also related to or classified as citronellol  .
The molecule [H]P([O-])([O-])=O [H]P([O-])([O-])=O is A divalent inorganic anion obtained by removal of both protons from phosphonic acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .