anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C is an ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3beta,5alpha,8alpha,22E stereoisomer). Isolated from Ganoderma lucidum and Cordyceps sinensis, it exhibits antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an antimycobacterial drug and a trypanocidal drug. It is an organic peroxide, an ergostanoid, a 3beta-sterol and a member of phytosterols. It derives from an ergosterol.
The molecule C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)CO is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule C1=CC(=CN=C1)C(=O)CCC(=O)[O-] is a carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is a conjugate base of a 4-oxo-4-(pyridin-3-yl)butanoic acid.
The molecule CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of adenosines, a nucleoside triphosphate analogue, an organofluorine compound, an aryl sulfide, an organochlorine compound and a secondary amino compound. It is a conjugate acid of a cangrelor(4-).
The molecule OS(=O)[O-].[Na+] is an inorganic sodium salt and a sulfite salt. It has a role as a mutagen. It contains a hydrogensulfite.
The molecule C=1(C=CC(O)=CC1)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-] C=1(C=CC(O)=CC1)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-] is N-oleoyl-L-tyrosine(1-). Its functional parent is oleate . It is also related to or classified as N-(fatty acyl)-L-tyrosine(1-)  .
The molecule CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC2=C(N=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC=CO4)Cl is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has a role as a proteasome inhibitor and an antiparasitic agent. It is an oxazolopyridine, a member of furans, an aromatic amide, a ring assembly and a member of monochlorobenzenes. It derives from a 2-furoic acid.
The molecule C([C@H](C=O)O)[C@@H](C(=O)O)N is a glutamic semialdehyde that is L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has a role as a Saccharomyces cerevisiae metabolite, a mouse metabolite and a human metabolite. It derives from a L-glutamic 5-semialdehyde. It is a tautomer of a L-4-hydroxyglutamate semialdehyde zwitterion.
The molecule [29Si] is the stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)[O-] is a hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid.
The molecule C1(CSCCC1)C2CC(C(=C(C2)O)C(CCC)=NOCC(OC=3C=CC(=CC3)Cl)C)=O C1(CSCCC1)C2CC(C(=C(C2)O)C(CCC)=NOCC(OC=3C=CC(=CC3)Cl)C)=O is A cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has the role of herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as enol  .  It is also related to or classified as oxime O-ether  . It is also related to or classified as aromatic ether , organosulfur heterocyclic compound , cyclic ketone , monochlorobenzenes .
The molecule CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)NO is a sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide, a member of hydroxylamines and a tertiary amino compound.
The molecule CC(=O)C1=C(C=C(C=C1)O)O is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.
The molecule O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCC(CC)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCC(CC)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C is Diapolycopenedioic acid xylosyl ester B. It is also related to or classified as triterpenoid  .
The molecule C=C(C(=O)O)O[C@H]1C=C[C@@H]([C@H]([C@@H]1O)C(=O)O)C(=O)CCC(=O)O is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.
The molecule CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.
The molecule C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O is a linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. It has a role as a marine metabolite. It derives from a galactan.
The molecule CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound.
The molecule C(CCN(CCCN)CCCN)CN is a polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermidine. It is a conjugate acid of a N(4)-aminopropylspermidine(4+).
The molecule CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC is a triglyceride obtained by condensation of each of the three hydroxy groups of glycerol with hexanoic (caproic) acid. It has a role as an insect repellent. It is a triglyceride and a hexanoate ester.
The molecule C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)[NH3+])N C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)[NH3+])N is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has the role of bradykinin receptor agonist . It has the role of human urinary metabolite . It is a conjugate acid of [Hyp(3)]-bradykinin . It is also related to or classified as peptide cation .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule CC1=CCC[C@]2([C@H]1CC3=C(C2=O)OC=C3C)C is a sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has a role as a metabolite, an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agent. It is a sesquiterpenoid, an enone, a cyclic ether, an organic heterotricyclic compound, an aromatic ketone and a cyclic terpene ketone.
The molecule CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)S(=O)(=O)O is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-).
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4 is 1-cyclohexyl-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes.
The molecule CS(C1=CC(CNC2=NC(NC3=CC=C4N(C(CC4=C3)=O)C(C)C)=NC=C2C(F)(F)F)=CC=C1)(=O)=O CS(C1=CC(CNC2=NC(NC3=CC=C4N(C(CC4=C3)=O)C(C)C)=NC=C2C(F)(F)F)=CC=C1)(=O)=O is A member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is also related to or classified as sulfone  . It is also related to or classified as oxindoles , pyrimidines , secondary amino compound , (trifluoromethyl)benzenes .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4 is N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C is 1-[(5S,6S,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)OC)C(C)(CO)O)C)[C@@H]2C1)C)C(=O)O)CO is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.
The molecule CN1CCCC1CC(C)=O CN1CCCC1CC(C)=O is A methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is also related to or classified as N-alkylpyrrolidine , methyl ketone , tertiary amino compound .
The molecule COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 is Nutlin-3. It has the role of anticoronaviral agent . It is also related to or classified as Nutlin  . It is also related to or classified as piperazinone .
The molecule C(CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O)[C@@H](C(=O)[O-])[NH3+] is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-(5-deoxy-D-ribos-5-yl)-L-homocysteine.
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CCCC5)C)O4)C is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It derives from a hydride of a 5alpha-cholestane.
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid.
The molecule [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 7-[bis(3-sulfopropyl)amino]-2-tert-butyl-4-{5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}chromenium. It is also related to or classified as organosulfonate oxoanion  .
The molecule COC1OC(C)Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12 COC1OC(C)Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12 is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of Chaetomium metabolite .   It is also related to or classified as catechols  . It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound , cyclic ether , cyclic ketone .
The molecule CC1=C(C(=C(C=C1)C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP.
The molecule O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucitol which has been glycosylated at position 4 by a beta-D-mannopyranosyl group, which in turn has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is also related to or classified as acetamides , amino tetrasaccharide , mannooligosaccharide derivative .
The molecule COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of metabolite . Its functional parent is malvidin . It is a conjugate acid of malvidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as aromatic ether .
The molecule COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3[C@H](CC4=C(O3)C=C(C=C4)O)O)O is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a flavan glycoside. It derives from a robinetinidol.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3 is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a member of triazoles, a member of piperidines, an aromatic ether and a primary alcohol.
The molecule C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O is an O-acylcarnitine having glutaryl as the acyl substituent. It has a role as a metabolite. It derives from a glutaric acid.
The molecule NCC1(CCCC1)c1ccccc1 NCC1(CCCC1)c1ccccc1 is 1-(1-phenylcyclopentyl)methylamine. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as cyclopentanes .
The molecule C[C@H]1CCC[C@@]2(C)CCCC[C@]12O C[C@H]1CCC[C@@]2(C)CCCC[C@]12O is the (-)-stereoisomer of geosmin, having 4S,4aS,8aR configuration. It is also related to or classified as geosmin  .
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSCCCCCC(C(=O)O)NO is an N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N-hydroxytrihomomethioninate.
The molecule CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a xenobiotic, a rat metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a triol and a tertiary amino compound. It derives from a hydride of an aconitane.
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 A 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of (S)-2-trans-abscisate . It is also related to or classified as 2-trans-abscisic acid  .
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)C=4C=C(C(O)=C(C4)OC)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)C=4C=C(C(O)=C(C4)OC)OC)O is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-).
The molecule CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC(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)O is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 3-hydroxydecanoyl-CoA(4-).
The molecule BrC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@@H]7CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O BrC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@@H]7CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O is 6-Bromopenitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
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)CC5=CC=C(C=C5)OC 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)CC5=CC=C(C=C5)OC is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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 .