anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.
The molecule C[C@H](CCC(=O)NCC(=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(CC[C@H](C4)OS(=O)(=O)O)C)O)C is a steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycochenodeoxycholic acid.
The molecule OC=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1 OC=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1 is Anigorufone. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.
The molecule [H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O [H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O is Eriocasin C. It has the role of metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .
The molecule CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C is Turnagainolide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O is A diterpenoid isolated from coffee silverskin. It inhibits cutaneous photoaging. It has the role of plant metabolite . It is also related to or classified as carbotetracyclic compound , dihydroxy monocarboxylic acid , ent-kaurane diterpenoid , tetracyclic diterpenoid .
The molecule FC(Cl)(Cl)Cl FC(Cl)(Cl)Cl is A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has the role of NMR solvent . It has the role of NMR chemical shift reference compound . It has the role of environmental contaminant . It has the role of refrigerant .  It is also related to or classified as halomethane  . It is also related to or classified as chlorofluorocarbon .
The molecule CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2 CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2 is 2-cyano-N-cyclohexyl-3-[4-(methylthio)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .
The molecule C1=CC2=C(C=CC(=C2C=C1C(=O)O)O)O is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydroxy-6-naphthoate.
The molecule CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule [H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC [H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC is curan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
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)CC3CC3 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)CC3CC3 is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)C/C=C(/C1=O)\\C)C)C is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.
The molecule CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1 CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1 is A tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of estrogen receptor antagonist . Its functional parent is tamoxifen . It is also related to or classified as phenols  . It is also related to or classified as tertiary amino compound .
The molecule CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)NNC(=O)C1=CC=NC=C1 is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide.
The molecule CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C is Turnagainolide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule [H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C [H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C is Eriocasin B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC is a glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate). It is a glycerophosphoinositol phosphate and an octanoate ester.
The molecule [H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C [H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C is A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent .
The molecule [H]C(=Cc1ccccc1O)C([O-])=O [H]C(=Cc1ccccc1O)C([O-])=O is A coumarate that is the conjugate base of 2-coumaric acid. It has the role of plant metabolite . It is also related to or classified as coumarate .
The molecule CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetracyclic compound and an alkaloid ester.
The molecule N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O is A topaquinone that has S configuration. It is also related to or classified as topaquinone  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
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)N)O)O)N)O)O)O is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose.
The molecule [H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2 [H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2 is (-)-gambogic acid. It has the role of metabolite . It is also related to or classified as pyranoxanthones .
The molecule CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1 CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1 is A member of the class of chromenes that is 4H-chromene substituted by amino, cyano, 3-nitrophenyl, and dimethylamino groups at positions 2, 3, 4 and 7, respectively. It exhibits anti-cancer activity. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as nitrile  . It is also related to or classified as benzenes , C-nitro compound , aminochromene , primary amino compound , tertiary amino compound .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O is conjugate base of 5beta-scymnol sulfate. It is also related to or classified as steroid sulfate oxoanion .
The molecule [H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC [H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC is any icosatetraenoic acid with the double bonds at positions 6, 8, 11 and 14. It is also related to or classified as icosatetraenoic acid  .
The molecule O=C(NCCCC([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC O=C(NCCCC([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC is A monocarboxylic acid anion that is the conjugate base of N-linoleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate  .
The molecule [H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O [H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O is Eriocatisin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O is a member of lipid As. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-).
The molecule [H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2 [H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2 is formosanan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
The molecule O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O is an N-hydroxysuccinimide ester derived from  5-(3-azidopropylamino)-5-oxopentanoic acid. Its functional parent is 5-(3-azidopropylamino)-5-oxopentanoic acid . It is also related to or classified as N-hydroxysuccinimide ester  .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is a conjugate base of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-).
The molecule C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O is L-fuconic acid. It is a conjugate acid of L-fuconate . It is also related to or classified as fuconic acid .
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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.
The molecule O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]1CO O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]1CO is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule [H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\C2=C/COC [H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\C2=C/COC is gardneramine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tropane alkaloid .
The molecule CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+).
The molecule COP(O)(=O)OCCNC(=N)NP(O)(O)=O COP(O)(=O)OCCNC(=N)NP(O)(O)=O is N'-phosphoguanidinoethyl methyl hydrogen phosphate. It is a conjugate acid of N'-phosphonatoguanidinoethyl methyl phosphate(2-) . It is also related to or classified as guanidinoethyl methyl phosphates .
The molecule [H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O [H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O is A linear hexasaccharide derivative consisting of six 3-O-methyl-alpha-L-rhamnose residues linked sequentially (1->4), with the residue at the reducing end linked glycosidically to the 2-oxygen of L-glyceraldehyde. It is also related to or classified as hexasaccharide derivative .
The molecule O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-linoleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-] CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-] is N-methyl-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@H]([C@H](OC([C@@H]6NC(=O)C)O)CO)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@]8(C[C@@H]([C@@H]([C@@H](O8)[C@H]([C@H](C)O)NC(=O)C)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)O)O)O)O)O)NC(=O)C)NC(=O)C)O is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749).
The molecule [H]C(Cl)(Br)C(F)(F)F [H]C(Cl)(Br)C(F)(F)F 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 the role of inhalation anaesthetic .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as haloalkane .
The molecule COc1cc(CC=C)c(OC)c(OC)c1OC COc1cc(CC=C)c(OC)c(OC)c1OC is allyltetramethoxybenzene. It has the role of metabolite . It is also related to or classified as benzenetriol .
The molecule [H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O [H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O is faropenem.  It is also related to or classified as penems  . It is also related to or classified as oxolanes .
The molecule COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3 COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3 is 2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester. It is also related to or classified as amino acid amide .
The molecule CC(C(=O)[O-])C(=O)[O-] is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It derives from a malonate(2-). It is a conjugate base of a methylmalonate(1-).
The molecule C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br is (6R,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@]12CC[C@H](C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule OC(=O)CCC(=O)C(O)=O OC(=O)CCC(=O)C(O)=O is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has the role of fundamental metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 2-oxoglutarate(1-) . It is also related to or classified as oxo dicarboxylic acid .
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
The molecule O1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-glucitol . It is also related to or classified as glycosyl alditol .
The molecule C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.
The molecule COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34 COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34 is Bussealin E. It has the role of metabolite . It is also related to or classified as dibenzofurans .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.