anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2 [Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2 is A hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has the role of antiviral agent . It has the role of dopamine agonist . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .
The molecule [O-]C(=O)[C@H]1CCC=N1 [O-]C(=O)[C@H]1CCC=N1 is A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is also related to or classified as 1-pyrroline-5-carboxylate  .
The molecule C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)O)Cl)Cl is a phenylureathat is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.
The molecule [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2 [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2 is 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid .
The molecule O=C1OC2=C(C=CC(=C2)OC3OC(C(OC)C(C3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(OC)=C(O)C=C5)O O=C1OC2=C(C=CC(=C2)OC3OC(C(OC)C(C3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(OC)=C(O)C=C5)O is Declovanillobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O is Grandiflorone.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .
The molecule C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
The molecule OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O is carbazochrome. Its functional parent is semicarbazide . It is also related to or classified as indoles .
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)CC3=CC=NC=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)CC3=CC=NC=C3 is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3 CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3 is 3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C is 1-[(3S,9R,10R)-9-[(dimethylamino)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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C=C(C=C1)CC(=O)O)OC is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.
The molecule O(C(=O)CCCC/C=C/CC)C O(C(=O)CCCC/C=C/CC)C is formyl 6E-nonenoate. It is also related to or classified as fatty acid methyl ester  .
The molecule C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-] C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-] is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has the role of biomarker . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is heptadecanoic acid . It is also related to or classified as O-acylcarnitine .
The molecule C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (S)-NADHX(1-).
The molecule O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C is Linalool oxide III. It is also related to or classified as linalool oxide pyranoside  .
The molecule COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F is A member of the class of azepanes that is azepane substituted by (pyridin-4-ylcarbonylamino and [4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]oxy groups at positions 3 and 4 (the 3R,4R-stereoisomer). It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as phenols  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , pyridinecarboxamide , benzoate ester , azepanes , aromatic ketone .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as diester  . It is also related to or classified as methanesulfonate salt .
The molecule O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C is Qinimycin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] is A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 2-hydroxy-17beta-estradiol . It is a conjugate acid of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 2-hydroxy steroid .
The molecule C1CCNC(=O)C1 is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.
The molecule CC1(C)C2CC(=O)C1(C)CC2O CC1(C)C2CC(=O)C1(C)CC2O is A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. Its functional parent is camphor . It is also related to or classified as bornane monoterpenoid , cyclic monoterpene ketone .
The molecule C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.
The molecule C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is major microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .
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)CCCCCCCC=C)O is a monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a dec-9-enoic acid. It is a conjugate acid of a 9-decenoyl-CoA(4-).
The molecule CCCCCC(=O)SCCC CCCCCC(=O)SCCC is A thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol. It has the role of plant metabolite . Its functional parent is hexanoic acid . Its functional parent is propane-1-thiol . It is also related to or classified as thioester  .
The molecule Oc1ccc(\C=C/C([O-])=O)cc1O Oc1ccc(\C=C/C([O-])=O)cc1O is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC is Desmosflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O is 1-[2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .
The molecule [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C is ponasterone A.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid .
The molecule C1COCC[NH+]1CCS(=O)(=O)[O-] is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.
The molecule COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C(=C1)OC is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.
The molecule [H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C [H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as zwitterion  .
The molecule O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@H]6OC(=O)C[C@H]6O[C@@H]5C O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@H]6OC(=O)C[C@H]6O[C@@H]5C is Qinimycin A. 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)N)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC is (3S,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)O)C is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate.
The molecule C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C(=CC=C6)Cl is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is an organochlorine compound, an indolocarbazole and an organic heterohexacyclic compound.
The molecule CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .
The molecule [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O is poststerone.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 6-oxo steroid , 20-oxo steroid .
The molecule C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC is A primary fatty amide resulting from the formal condensation of the carboxy group of arachidonic acid with ammonia. It has the role of cannabinoid receptor agonist . Its functional parent is arachidonic acid . It is also related to or classified as primary fatty amide  .
The molecule C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O is A prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has the role of bronchoconstrictor agent . It has the role of vasoconstrictor agent . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is prostaglandin E2 . It is also related to or classified as diol  . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]([C@H](C(=O)[O-])O)C(=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 is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. Its functional parent is cholic acid . It is also related to or classified as trihydroxy-5beta-cholanic acid .
The molecule O=C(O)C1=C(O)C=C(O)C=C1[C@@H](O)C(=O)C O=C(O)C1=C(O)C=C(O)C=C1[C@@H](O)C(=O)C is C10 acid 2,4-dihydroxy-6-(1-hydroxyacetonyl) benzoic acid. It is also related to or classified as hydroxybenzoic acid .
The molecule [H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34 [H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34 is ergotaman. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O is Brocazine F.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .
The molecule [H]C(\C=C\C#CC#CC#CC#C)=C([H])C(O)CCCCC(O)=O [H]C(\C=C\C#CC#CC#CC#C)=C([H])C(O)CCCCC(O)=O is A bacterial polyyne with four conjugated triple bonds. It is a natural product found in the carnation pathogenBurkholderia caryophylli with strong antibacterial activity. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid , polyunsaturated fatty acid .
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])[NH3+] is a peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is a conjugate base of a DSGEGDFLAEGGGVR.
The molecule [Bi] [Bi] is bismuth atom.  It is also related to or classified as pnictogen  . It is also related to or classified as post-transition metal atom .
The molecule C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O is A HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has the role of rat metabolite . Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is also related to or classified as HEPE .
The molecule C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4 C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4 is N-cyclopentyl-2-[2-oxolanylmethyl-(1-oxo-2-thiophen-2-ylethyl)amino]-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COc1cc(CCc2ccc(O)cc2)cc(OC)c1O COc1cc(CCc2ccc(O)cc2)cc(OC)c1O is A stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group.  It is also related to or classified as phenols  . It is also related to or classified as stilbenoid .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C is A steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has the role of human urinary metabolite . Its functional parent is hyocholic acid . It is a conjugate acid of hyocholate 6-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .
The molecule C1[C@@H]([C@H](COC1(C(=O)[O-])O)O)O is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid.
The molecule O=C(O)C=C(C=C(CCCCCC[C@H](O)[C@@H](C(=O)O)CO)C)C O=C(O)C=C(C=C(CCCCCC[C@H](O)[C@@H](C(=O)O)CO)C)C is Fusaridioic acid B. It is also related to or classified as long-chain fatty acid  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C is 3-methyl-N-[(4-methylphenyl)methyl]-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .