anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO is A branched amino ologosaccharide that is an amino undecasaccharide consisting of a linear heptasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid unit via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino oligosaccharide .
The molecule C1=CC2=C(C=C1N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.
The molecule CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid.
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO is 3-cyclohexyl-1-[[(8R,9S)-6-[(2R)-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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule ClC=1C=C(N2C(=O)C3C(C2=O)CCC(C3)C)C(OC(=O)C=4OC=CC4)=CC1 ClC=1C=C(N2C(=O)C3C(C2=O)CCC(C3)C)C(OC(=O)C=4OC=CC4)=CC1 is 4-Chloro-2-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-furoate. It has the role of anticoronaviral agent . It is also related to or classified as pyrrolidines .
The molecule C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)O)/C)CCCC(C)C is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-).
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-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 CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
The molecule CCC(=O)OP(=O)(O)O is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-).
The molecule [Cr+3] [Cr+3] is chromium(3+). It has the role of environmental contaminant . It is also related to or classified as monoatomic trication  . It is also related to or classified as chromium cation .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(\\C)/CC/C=C/C(C)(C)CCC(=C)C/C=C(\\C)/CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(CCC6=O)O)O)O)O is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)CO)O)O)O is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
The molecule Br/C=C\C#CCCCCCCCC/C=C/CCCC(=O)O Br/C=C\C#CCCCCCCCC/C=C/CCCC(=O)O is 18-bromo-(5E,17Z)-octadeca-5,7-diene-15-ynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .
The molecule C[C@H](CCCCCCCCCC[C@H](CC(=O)O)O)O is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.
The molecule OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O is Fulvyne F.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .
The molecule CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)O is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group.
The molecule C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-).
The molecule C1=CC=C2C(=C1)C=NC3=CC=CC=C23 is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2R)-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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Clc1[nH]cc[nH+]1 Clc1[nH]cc[nH+]1 is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of 2-chloroimidazole . It is also related to or classified as imidazolium ion .
The molecule CC(N(CCSP(OCC)(=O)C)C(C)C)C CC(N(CCSP(OCC)(=O)C)C(C)C)C is A organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin . It is also related to or classified as organic thiophosphate , tertiary amino compound .
The molecule C/C/1=C\\CC[C@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol.
The molecule NC(Cc1c[nH]c2cccc(O)c12)C(O)=O NC(Cc1c[nH]c2cccc(O)c12)C(O)=O is A hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has the role of human urinary metabolite . It is also related to or classified as hydroxytryptophan .
The molecule C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C(O)=C(C([C@@]4(O)C3=O)=O)C(N)=O)N(C)C)[H])([C@]2(C)O)[H])O)=O)O C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C(O)=C(C([C@@]4(O)C3=O)=O)C(N)=O)N(C)C)[H])([C@]2(C)O)[H])O)=O)O is A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has the role of bacterial xenobiotic metabolite . Its functional parent is tetracycline . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .
The molecule C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C is Carnosifloside III.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)N)O)O)O)O is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
The molecule CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. It has a role as a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of piperidines, a member of phenylureas and a nitrile.
The molecule CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
The molecule [C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO [C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has the role of Brassica napus metabolite . Its functional parent is tuberonic acid . It is a conjugate acid of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as fatty amide , N-acyl-L-alpha-amino acid , L-isoleucine derivative .
The molecule CCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester.
The molecule [S-]/C(=N\OS([O-])(=O)=O)/CC=1C=CC=CC1 [S-]/C(=N\OS([O-])(=O)=O)/CC=1C=CC=CC1 is (Z)-phenyl-N-(sulfonatooxy)methanimidothioate. Its functional parent is glucotropeolin(1-) . It is also related to or classified as imidothioate  .
The molecule C([C@@H](C(=O)O)N)SS is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a 3-disulfanyl-L-alanine zwitterion.
The molecule COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O is a polynucleotide comprised of 2'-deoxyguanosine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyguanosine 5'-monophosphate residue, a dGMP 5'-end residue and a dGMP 3'-end residue.
The molecule C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.
The molecule O=C1[C@]2([C@](O)(C(C)(C)[C@H]3[C@@H]1O3)CC[C@@]4([C@@H]2CC=5C(=O)C[C@H](OC5O4)C)C)C O=C1[C@]2([C@](O)(C(C)(C)[C@H]3[C@@H]1O3)CC[C@@]4([C@@H]2CC=5C(=O)C[C@H](OC5O4)C)C)C is Talarolutin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion  .
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO is 1-[[(8R,9S)-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]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-).
The molecule CNC(=O)NC1=CC(=C(C=C1)Cl)Cl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
The molecule O=C1C2=C(O)C=3C(=CC([C@@H](OC(=O)C)C)=CC3)C(=C2C(=O)C=4C1=C(OC(=O)C)C=CC4)O O=C1C2=C(O)C=3C(=CC([C@@H](OC(=O)C)C)=CC3)C(=C2C(=O)C=4C1=C(OC(=O)C)C=CC4)O is 4,13-O-diacetyl-bisanhydro-4-O-demethyl-13-dihydrodaunomycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O is Fulvyne G.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule CCC[C@@H](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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO [C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate  .
The molecule CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.
The molecule [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)O)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)O)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of (R)-2-hydroxyglutaryl-CoA(5-) . It is also related to or classified as 2-hydroxyglutaryl-CoA  .
The molecule Oc1cccc2ccccc12 Oc1cccc2ccccc12 is A naphthol carrying a hydroxy group at position 1. It has the role of genotoxin . It has the role of human xenobiotic metabolite . It is also related to or classified as naphthol  .
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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O is a polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue attached to the beta-D-Glcp residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups.