anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=C(C=CC=C1OS(=O)(=O)[O-])O is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a 2-methoxyresorcinol sulfate.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5 is Quercetin 3-(6''-ferulylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
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(O2)O)O)O)O)O)O)O)O is a glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has a role as a plant metabolite.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5 is Petunidin 3-(6''-p-coumaroyl-glucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid.
The molecule CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.
The molecule CCC/C=C\\CCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.
The molecule C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C(/C(=C1)/C)O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO is LSM-37790. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO is methyl prednisolone-16-carboxylate. Its functional parent is prednisolone-16-carboxylic acid . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , steroid acid ester .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C(=O)O)O)O is a (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. It derives from a (R)-malic acid. It is a conjugate acid of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
The molecule CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC is A tetrapeptide that is an IAP antagonist. It has the role of IAP antagonist . It is also related to or classified as methyl ester  . It is also related to or classified as tetrapeptide  .
The molecule OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 is A gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has the role of plant metabolite . It is also related to or classified as gallate ester , galloyl alpha-D-glucose .
The molecule CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)[O-] is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 10-PAHSA(1-).
The molecule C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4 C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4 is 1-cyclopentyl-3-[[(2S,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC is LSM-37832. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)O[P@](=O)(C)F is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an enantiomer of a (S)-sarin.
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.
The molecule CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-] is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).
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)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)O)O)O)O)N is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. It is a nucleotide-sugar and a hemisuccinate. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-succinyl-ADP-D-ribose(3-).
The molecule [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C is red chlorophyll catabolite. Its functional parent is biladiene-ab . It is a conjugate acid of red chlorophyll catabolite(2-) . It is also related to or classified as biladienes .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)O is a monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO is Quercetin 3-(2'''-feruloylsophoroside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.
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)Cl)[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=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC is 4-chloro-N-[(3S,9S,10S)-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin.
The molecule C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).
The molecule C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5 C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5 is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2 C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2 is (4S,7S)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CN(C(=O)NC1=O)C2C([C@@H]([C@H](O2)CO)O)(F)F is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO is Pseudobaptigenin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule COC1=C(C=C(C=C1)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a cinnamate ester and a C-glycosyl compound. It derives from an isovitexin and an isoferulic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
The molecule C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.
The molecule CCCCCCCCCNS(=O)(=O)O is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a nonylsulfamate.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 is N-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]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-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4 CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4 is [(8S,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2[O-])O)O1)O is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin.
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)C(=O)CC4=CC=CC=C4 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)C(=O)CC4=CC=CC=C4 is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CNC(=S)NC1=O is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It derives from a uracil.
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](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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](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](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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino octasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the beta-D-GlcNAc residue at the reducing end is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](COP(=O)(O)O)O)O)O is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).
The molecule CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)C(=O)N[C@@H](NC(=O)CNC1=O)C(C)C CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)C(=O)N[C@@H](NC(=O)CNC1=O)C(C)C is brachystemin C. It has the role of metabolite . It is also related to or classified as peptide  .
The molecule C1=C(NC=N1)C[C@@H](CO)[NH3+] is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinol.
The molecule S(=O)(CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C S(=O)(CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C is Cyclo(L-Pro-L-OMet). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O([C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O O([C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O is A steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta.   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule C1CN1C2=CC(=O)C(=CC2=O)N3CC3 is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has a role as a mutagen and an alkylating agent. It is a member of 1,4-benzoquinones and a member of aziridines.
The molecule CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.
The molecule CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C(=O)NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N1)[C@@H](C)O CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C(=O)NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N1)[C@@H](C)O is rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe). It has the role of metabolite . It is also related to or classified as peptide  .
The molecule CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)CO is a macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a 5-O-mycaminosyltylonolide(1+).
The molecule C[C@@H]1O[C@@H](OC[C@H]2OC(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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[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]2OC(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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[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 oligosaccharide derivative derived from a dodecasaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked (1->4) and (1->4), to the D-mannosyl residue of which are glycosidically linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units [linked (1->3) and (1->6)] and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit [linked (1->4)], while the terminal N-acetyl-D-glucosamine carries an alpha-L-fucosyl residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C CCC(=O)N1C[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-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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 O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has the role of plant metabolite . Its functional parent is alpha-D-galacturonic acid . It is a conjugate acid of 1-phosphonato-alpha-D-galacturonate(3-) . It is also related to or classified as uronic acid phosphate .
The molecule CC\C=C/CC(O)=O CC\C=C/CC(O)=O is A 3-hexenoic acid having the cis configuration. It is also related to or classified as 3-hexenoic acid  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)C)C)C)CO)O)O)O)O)O is a triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a primulagenin A.