anonymous041/ChEBI-Augmented huggingface dataset:
The molecule S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N(C(N3C1)=N)O)O S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)N)N(C(N3C1)=N)O)O is Gonyautoxin-4. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .
The molecule CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule N=1C(=CNC1)C[C@@H]([NH2+]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] N=1C(=CNC1)C[C@@H]([NH2+]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] is (2S)-2-ammonio-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]ammonio}butanoate. Its functional parent is staphylopine(1-) . It is also related to or classified as organic molecular entity .
The molecule C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)C(CO)C3=CC=CC=C3 is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine.
The molecule CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].OS(O)(=O)=O CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].CN1[C@]2(CC[C@@]1(CC(C2)([H])OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H].OS(O)(=O)=O is atropine sulfate. It has the role of muscarinic agonist . Its functional parent is atropine . It is also related to or classified as organic molecular entity .
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]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]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino tetrasaccharide consisting of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide unit, to the GlcNAc residue at the reducing end of which is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .
The molecule O=C1C=2C=3C(=C4C(C5(O)C=CC(C5C46OC=7C=8C(C=CC7)=CC=CC8O6)=O)=CC3C=C1)C=CC2O O=C1C=2C=3C(=C4C(C5(O)C=CC(C5C46OC=7C=8C(C=CC7)=CC=CC8O6)=O)=CC3C=C1)C=CC2O is Spiropreubetaione B. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .
The molecule C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](C)O[C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@H]([C@H](C)O3)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O)O)OC([C@@]56CCC(C)(C)C[C@]6(C7=CC[C@]8([H])[C@]9(C)CC[C@H]([C@](C)(C=O)[C@@]9(CC[C@]8(C)[C@]7(C)C[C@@H]5O)[H])O[C@H]%10[C@@H]([C@H]([C@H]([C@H](C(=O)O)O%10)O)O[C@@H]%11[C@H]([C@H]([C@@H](CO%11)O)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@@H](CO)O%12)O)O)O)[H])=O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](C)O[C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@H]([C@H](C)O3)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O)O)OC([C@@]56CCC(C)(C)C[C@]6(C7=CC[C@]8([H])[C@]9(C)CC[C@H]([C@](C)(C=O)[C@@]9(CC[C@]8(C)[C@]7(C)C[C@@H]5O)[H])O[C@H]%10[C@@H]([C@H]([C@H]([C@H](C(=O)O)O%10)O)O[C@@H]%11[C@H]([C@H]([C@@H](CO%11)O)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@@H](CO)O%12)O)O)O)[H])=O)O)O)O)O is Luperoside K. It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having isobutyryl as the acyl substituent. It has a role as a human metabolite. It derives from an isobutyric acid.
The molecule C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO is N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO)[C@H]%10O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)CO O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO)[C@H]%10O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)CO is Dubioside F. It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant metabolite. It is a member of phenols, an organic heterotetracyclic compound, a cyclic ketone and a cyclic ether.
The molecule [Co++].[O-]S([O-])(=O)=O [Co++].[O-]S([O-])(=O)=O is A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It is also related to or classified as metal sulfate .
The molecule COC(=O)\C=C/C(=O)OC COC(=O)\C=C/C(=O)OC is A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. Its functional parent is methanol . It is also related to or classified as methyl ester  .  It is also related to or classified as diester  . It is also related to or classified as maleate ester .
The molecule O=C1N[C@@H](C(=O)OC)CC1 O=C1N[C@@H](C(=O)OC)CC1 is L-5-oxoproline methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H](C)O[C@H]([C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O)OC([C@]67CCC(C)(C)C[C@@]7(C8=CC[C@@]9([H])[C@@]%10(C)CC[C@@H]([C@@](C)(C=O)[C@]%10(CC[C@@]9(C)[C@@]8(C)C[C@H]6O)[H])O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O%11)O)O[C@@H]%12[C@H]([C@H]([C@H](CO%12)O)O)O)O[C@H]%13[C@@H]([C@@H]([C@H]([C@H](CO)O%13)O)O)O)[H])=O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H](C)O[C@H]([C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O)OC([C@]67CCC(C)(C)C[C@@]7(C8=CC[C@@]9([H])[C@@]%10(C)CC[C@@H]([C@@](C)(C=O)[C@]%10(CC[C@@]9(C)[C@@]8(C)C[C@H]6O)[H])O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O%11)O)O[C@@H]%12[C@H]([C@H]([C@H](CO%12)O)O)O)O[C@H]%13[C@@H]([C@@H]([C@H]([C@H](CO)O%13)O)O)O)[H])=O)O)O)O)O is Luperoside L. It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule CCCCCCCCCC(=O)OCC is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.
The molecule Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O is adenosine 1-oxide.  It is also related to or classified as N-oxide  . It is also related to or classified as adenosines .
The molecule C[C@H](C[C@H]([C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@]2(CC[C@@]3(C)[C@@]4(CC=C5[C@](CC[C@@H](C5(C)C)O[C@H]6[C@@H](C([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O)O6)O)O)O)([H])[C@]4(C)CC[C@]23C)[H])[H] C[C@H](C[C@H]([C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@]2(CC[C@@]3(C)[C@@]4(CC=C5[C@](CC[C@@H](C5(C)C)O[C@H]6[C@@H](C([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O)O6)O)O)O)([H])[C@]4(C)CC[C@]23C)[H])[H] is 23(R),24(S),25-trihydroxycucurbit-5-ene 3-O-{[beta-glucopyranosyl(1->6)]-O-beta-glucopyranosyl}-25-O-beta-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as 3-hydroxy steroid , disaccharide derivative .
The molecule CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-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 an 11-PAHSA(1-).
The molecule CCCCCCCCCCCCCCCC(O)CCCCCC CCCCCCCCCCCCCCCC(O)CCCCCC is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .
The molecule O([C@@H]1C(C=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@](CO)(C)O)[H])(CC3)C)C)(CC2)[H])C)(CC1)C)(C)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@@H](O)[C@H](O)[C@H](O6)CO)O O([C@@H]1C(C=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@](CO)(C)O)[H])(CC3)C)C)(CC2)[H])C)(CC1)C)(C)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@@H](O)[C@H](O)[C@H](O6)CO)O is (3beta,9beta,10alpha,22E,24R)-24,25-dihydroxy-4,4,9,14-tetramethyl-19-norcholesta-5,22-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as 3-hydroxy steroid , disaccharide derivative .
The molecule CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has a role as a mouse metabolite. It is a triterpenyl phosphate and a triterpenoid. It is a conjugate acid of a presqualene diphosphate(3-).
The molecule S(OC1=C(O)C=C([C@@H](O)C[NH2+]C)C=C1)([O-])(=O)=O S(OC1=C(O)C=C([C@@H](O)C[NH2+]C)C=C1)([O-])(=O)=O is (R)-adrenaline 4'-O-sulfate zwitterion. It is also related to or classified as zwitterion  . It is also related to or classified as organosulfate oxoanion  .
The molecule CCCCC(O)CCC CCCCC(O)CCC is A secondary alcohol that is octane substituted by a hydroxy group at position 4. It has the role of xenobiotic metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as octanol .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OC is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.
The molecule C(C#N)C(C(=O)O)N is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group It is an alanine derivative, an aliphatic nitrile and a non-proteinogenic alpha-amino acid.
The molecule CN(C[C@@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C CN(C[C@@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C is N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](CC(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@@H]1C(OC%10(C)C)(C)C O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](CC(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@@H]1C(OC%10(C)C)(C)C is Lolitrem C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)[NH3+])O)OP(=O)([O-])[O-] is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is a conjugate base of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose.
The molecule Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is adenosine 5'-monophosphate 1-oxide. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine N-oxides .
The molecule CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC2=CC=CC=C2)O)O is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N(C(N3C1)=N)O)O S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N(C(N3C1)=N)O)O is Decarbamoylgonyautoxin-4. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .
The molecule C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C is 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate. Its functional parent is cholic acid . It is also related to or classified as ammonium betaine .
The molecule [C@H]1([C@H](C(=C(OC1O)C(=O)O)O)O)O is a member of the class of glucoronic acids that is beta-D-glucuronic acid which has been dehydrogenated to introduce a double bond between positions 4 and 5. It is a member of glucuronic acids and an alpha,beta-unsaturated monocarboxylic acid.
The molecule Cl[Zr](Cl)=O Cl[Zr](Cl)=O is A zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines. It is also related to or classified as zirconium coordination entity .
The molecule [O-]Br [O-]Br is A monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is also related to or classified as bromine oxoanion , monovalent inorganic anion .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
The molecule [Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O [Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O is A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3. It is also related to or classified as metal sulfate .
The molecule CCCCCCCCCCCCCCCCCCC(O)CC CCCCCCCCCCCCCCCCCCC(O)CC is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .
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)O)NC(=O)C)O is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has a role as an epitope.
The molecule OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F is A fluoroalkanoic acid that is perfluorinated heptanoic acid. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is perfluoroheptane . Its functional parent is heptanoic acid . It is also related to or classified as fluoroalkanoic acid .
The molecule CCCC[C@@H](C(=O)OC)NC(=O)C=[N+]=[N-] is a diazonium betaine obtained by the deprotonation of the hydroxy group of (Z)-2-hydroxy-2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenediazonium. It has a role as a metabolite. It is a diazonium betaine and a methyl ester.
The molecule C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has the role of carbohydrate allergen . It is also related to or classified as oligosaccharide derivative .
The molecule CCCCCCCCCCCCC(O)CCCCCCCC CCCCCCCCCCCCC(O)CCCCCCCC is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .
The molecule C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)O is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is an organic cation and a member of beta-carbolines.
The molecule C1=CC(=CC=2C(=CNC12)CC[NH3+])OS(=O)([O-])=O C1=CC(=CC=2C(=CNC12)CC[NH3+])OS(=O)([O-])=O is serotonin O-sulfate zwitterion. It is also related to or classified as zwitterion  . It is also related to or classified as organosulfate oxoanion  .
The molecule O=C(O)C1=C(O)C(=C(OCC=C(C)C)C(=C1C)C)C O=C(O)C1=C(O)C(=C(OCC=C(C)C)C(=C1C)C)C is Pleoniol C. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[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@@H]5O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[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@@H]5O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC is A beta-D-Gal3S-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer in which the acyl and alkyl chains are respectively tetracosanoyl and 3-hydroxyoctadec-4-en-1-yl. It is also related to or classified as beta-D-Gal3S-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer  .
The molecule Nc1ccc(cc1)-c1ccc(O)cc1 Nc1ccc(cc1)-c1ccc(O)cc1 is an aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'. Its functional parent is biphenyl-4-amine . It is also related to or classified as aminobiphenyl .
The molecule CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O)C is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an organic heterotetracyclic compound, an enamide, a secondary alcohol, an enone and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
The molecule [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C is cardanolide. It is also related to or classified as steroid lactone , steroid fundamental parent .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F is (6S,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).
The molecule C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is a disaccharide derivative, a polyphenol, an aromatic ether, a secondary alcohol, a pradimicin, a L-alanine derivative, a member of p-quinones and a carboxylic acid. It derives from a D-alanine.
The molecule CCCCCCCCCCCCCCCCCCCC(C)O CCCCCCCCCCCCCCCCCCCC(C)O is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 2. It has the role of mammalian metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .
The molecule C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO is N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
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-41987. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CC(C(=O)O)N)CC(C(=O)O)N is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has a role as an Escherichia coli metabolite. It derives from a pimelic acid. It is a conjugate acid of a 2,6-diaminopimelate(2-).