The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42684. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC=CC=C4)CC(=O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A.


The molecule <smiles>COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite . Its functional parent is angelic acid . It is also related to or classified as lignan  .    It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>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</smiles> <smiles>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</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-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 <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is also related to or classified as glycosylarabinose .


The molecule <smiles>C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C)\\C(C)C</smiles> is a 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. It is a 3beta-sterol, a member of phytosterols and a Delta(7)-sterol. It derives from a (Z)-24-ethylidenelophenol.


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-glucofuranose which has beta- configuration at the anomeric centre. It is also related to or classified as L-glucofuranose  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C</smiles> is a carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has a role as a plant metabolite. It is a carotenone, an enone, a diketone and a methyl ketone.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-).


The molecule <smiles>COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of neuroprotective agent . It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide composed of D-galactose, D-fructose, and D-glucose, linked as shown. It is also related to or classified as trisaccharide .


The molecule <smiles>CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)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](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)CO)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a linoleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is a nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.


The molecule <smiles>[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]</smiles> is the (-)-enantiomer of norgestrel. It has the role of female contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of progestin . It is also related to or classified as 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>CCC1=C(C(OC2=C1C=C(C(=C2)O)CN3CCCC3)(C)C)C4=CC=C(C=C4)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7, a 1-pyrrolidinylmethyl group at position 6 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene, a member of phenols and a member of pyrrolidines.


The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as lignan  .     It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , benzoate ester , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O</smiles> <smiles>[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O</smiles> is A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has the role of Escherichia coli metabolite .    It is also related to or classified as ketone hydrate  . It is also related to or classified as organonitrogen heterocyclic compound , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is 3-hydroxydocosanoic acid. Its functional parent is docosanoic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>O([C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO</smiles> is A mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. Its functional parent is beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp . It is also related to or classified as mannopentaose .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It contains a beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.


The molecule <smiles>S(OC=1C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C(O)C1)(O)(=O)=O</smiles> is genistein 4'-glucuronide-7-sulfate. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O</smiles> is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols.


The molecule <smiles>CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> <smiles>CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite . Its functional parent is isovaleric acid . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O</smiles> is A penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has the role of allergen . It is a conjugate acid of benzylpenicillenate . It is also related to or classified as penicillenic acid  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1(C(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-])=CC=C(C=C1)N</smiles> <smiles>C1(C(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-])=CC=C(C=C1)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-aminobenzoyl-AMP; the major species at pH 7.3. Its functional parent is 4-aminobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1ncc(C[NH3+])c(N)n1</smiles> <smiles>Cc1ncc(C[NH3+])c(N)n1</smiles> is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of 4-amino-5-aminomethyl-2-methylpyrimidine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched-chain amino pentasaccharide comprising of beta-D-gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-gal-(1->4)-D-glc in which the beta-D-GlcNAc residue is substituted at position 6 by a alpha-Neu5Ac group. It is found in human milk. It has the role of human metabolite . It is also related to or classified as neuraminic acids , amino pentasaccharide .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.


The molecule <smiles>CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> <smiles>CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate(4-)  .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is an altrofuranose that has D-configuration.  It is also related to or classified as D-altrose  . It is also related to or classified as altrofuranose .


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1[O-])C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@@H](O)[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1COC(=O)C1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@@H](O)[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1COC(=O)C1</smiles> is A cardenolide glycoside that is ouabain in which the double bond in the lactone ring has been reduced to a single bond. It is a cardiac glycoside and a derivative of ouabain which is used as a sodium pump antagonist and exhibits ionotropic effects. It has the role of radiosensitizing agent . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is ouabain . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C(CCCCCC(=O)[O-])CCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid.


The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is isobutyric acid . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>S(OC1=CC=C(C=2C(=O)C3=C(OC2)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(C=2C(=O)C3=C(OC2)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C=C1)(O)(=O)=O</smiles> is daidzein 7-glucuronide-4'-sulfate. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate(4-)  .


The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a nickel coordination entity comprising ammonium, nickel and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is an ammonium salt, a metal sulfate and a nickel coordination entity. It contains a nickel(2+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-hydroxydocosanoic acid . It is a conjugate acid of 3-hydroxydocosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  .


The molecule <smiles>OP(=O)([O-])[O-]</smiles> is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).


The molecule <smiles>O(C=1C=C(C(=O)NCC(O)=O)C=CC1)C</smiles> <smiles>O(C=1C=C(C(=O)NCC(O)=O)C=CC1)C</smiles> is 2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3C=C2)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3C=C2)C(O)=O</smiles> is daidzein diglucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).


The molecule <smiles>CCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> <smiles>CCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as propanoate ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> is d-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-) . It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC/C=C/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</smiles> is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is an alk-2-enoyl-CoA, a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E)-tricosenoyl-CoA(4-).


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)C(=C4C=C5C(=CC([N+](=C5C=C4O3)CC)(C)C)C)C6=C(C=C(C=C6)C(=O)O)C(=O)O</smiles> is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation.


The molecule <smiles>C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. Its functional parent is beta-(1->6)-galactobiose . Its functional parent is beta-D-Galp-(1->2)-beta-D-Galp . It is also related to or classified as galactotriose .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine.


The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-) . It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate  .


The molecule <smiles>C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O</smiles> is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-phosphonato-L-aspartic acid(2-) and a 4-phospho-L-aspartate.


The molecule <smiles>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</smiles> <smiles>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</smiles> is N-[(4S,7R,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 <smiles>C[C@H](CO)C1=CC2=C(C=C1)C=C(C=C2)OC</smiles> is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-11551. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-).


The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>COC1=C(C=CC(=C1)CO)O</smiles> is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.


The molecule <smiles>[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate(2-)  .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C</smiles> is a hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2. It has a role as a metabolite. It is a tetrol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\\NC(=O)C(=C3C)C=C)C)CCC(=O)O)/C=C/4\\NC(=O)C(=C4C)C=C</smiles> is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is a dicarboxylic acid and a member of biladienes.


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> is YoYo-1. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C.Br</smiles> is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. 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 and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).


The molecule <smiles>OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> <smiles>OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> is the malate salt of almotriptan. It has the role of non-steroidal anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as malate salt .


The molecule <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has the role of anti-arrhythmia drug . It has the role of cardiotonic drug . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of ion transport inhibitor . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of plant metabolite . It has the role of EC 2.3.3.1 [citrate (Si)-synthase] inhibitor . It has the role of EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor . It is a conjugate acid of ouabain(1-) .   It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as 11alpha-hydroxy steroid , steroid hormone , 14beta-hydroxy steroid , cardenolide glycoside , 5beta-hydroxy steroid .


The molecule <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> is the 1-beta-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of D-glycero-beta-D-manno-heptose 7-phosphate(2-) . It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4CO)O)C)C</smiles> is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol.


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid.


The molecule <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as lignan  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> <smiles>C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is A retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has the role of antineoplastic agent . Its functional parent is all-trans-retinol . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as retinoid  .  It is also related to or classified as enone  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\S)I</smiles> is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has a role as a calpain inhibitor and an apoptosis inhibitor. It is an organoiodine compound, a member of cinnamic acids and a thioenol. It derives from a trans-cinnamic acid.


The molecule <smiles>CC1=C(C(=C(O1)C)[O-])O</smiles> is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethylfuran-3-one.


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O</smiles> is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-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 <smiles>C1=CC=C(C(=C1)C(=O)[O-])I</smiles> is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.


The molecule <smiles>COc1cc2c(c(OC)c1OC)-c1c(cc3OCOc3c1OC)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O</smiles> <smiles>COc1cc2c(c(OC)c1OC)-c1c(cc3OCOc3c1OC)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as lignan  .    It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>O=C(O)CN1C(=CC=C1CO)COC</smiles> <smiles>O=C(O)CN1C(=CC=C1CO)COC</smiles> is 2-[2-formyl-5-(methoxymethyl)-1H-pyrrol-1-yl]acetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(O)C1=C2C=C3C(C)=C(C)C4=[N+]3[Mg--]35N6C(=C4)C(C)=C4C(=O)CC(=C64)C4=[N+]3C([C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(N25)=C1C</smiles> <smiles>CC(O)C1=C2C=C3C(C)=C(C)C4=[N+]3[Mg--]35N6C(=C4)C(C)=C4C(=O)CC(=C64)C4=[N+]3C([C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(N25)=C1C</smiles> is A chlorophyll of photosynthetic bacteria, for example green sulfur bacteria. It is also related to or classified as bacteriochlorophyll  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-neuraminic acid.


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@H]4[C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)O</smiles> is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.


The molecule <smiles>C=C(C(=O)O)OP(=O)(C(=O)O)O</smiles> is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-).


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12</smiles> is YoYo-3. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the L-enantiomer of gulonate. It has the role of mammalian metabolite . It has the role of human metabolite . It is also related to or classified as gulonate .


The molecule <smiles>CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]</smiles> is taraxasterol acetate. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents. It is also related to or classified as 7-deazaguanine ribonucleoside .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is a tautomer of a L-threo-3-phenylserine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It derives from an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-).


The molecule <smiles>Oc1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> <smiles>Oc1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> is an azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has the role of MALDI matrix material . Its functional parent is azobenzene .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , monoazo compound .


The molecule <smiles>OC(=O)Cc1ccc(O)c(O)c1</smiles> <smiles>OC(=O)Cc1ccc(O)c(O)c1</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has the role of human metabolite . Its functional parent is phenylacetic acid . It is a conjugate acid of (3,4-dihydroxyphenyl)acetate . It is also related to or classified as catechols  . It is also related to or classified as dihydroxyphenylacetic acid .


The molecule <smiles>OC(=O)C(\C#N)=C\c1ccc(O)cc1</smiles> <smiles>OC(=O)C(\C#N)=C\c1ccc(O)cc1</smiles> is A monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has the role of MALDI matrix material . It is also related to or classified as nitrile  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxycinnamic acid .


The molecule <smiles>[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CCC3O[C@]8(C(OC(OC8(C)C)C=C(C)C)C12)[H])C</smiles> <smiles>O1C23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CCC3O[C@]8(C(OC(OC8(C)C)C=C(C)C)C12)[H])C</smiles> is 20,21-Diprenylterpendole C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C</smiles> <smiles>CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C</smiles> is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule. It is also related to or classified as acyclic carotene .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is also related to or classified as glycine derivative , uridines .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S</smiles> is A thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as glycine derivative , thiouridine .


The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CO</smiles> <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CO</smiles> is Lividamine. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>O=[I]=O</smiles> <smiles>O=[I]=O</smiles> is iodine dioxide. It is also related to or classified as inorganic radical , iodine oxide .


The molecule <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate . It is also related to or classified as DHET .


The molecule <smiles>NCCCNCCCCNC(N)=N</smiles> <smiles>NCCCNCCCCNC(N)=N</smiles> is A guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. Its functional parent is agmatine . It is also related to or classified as guanidines .


The molecule <smiles>C(CCCCCCCCC#CC#CCCCCC)(=O)O</smiles> <smiles>C(CCCCCCCCC#CC#CCCCCC)(=O)O</smiles> is an octadecadiynoic acid having its triple bonds at positions 10 and 12. It is also related to or classified as octadecadiynoic acid .


The molecule <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as DHET .


The molecule <smiles>OP(O)([SeH])=O</smiles> <smiles>OP(O)([SeH])=O</smiles> is A phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH. It is also related to or classified as phosphoric acid derivative .


The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]</smiles> <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]</smiles> is Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of human metabolite . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC</smiles> <smiles>COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC</smiles> is A nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. Its functional parent is guanosine .  It is also related to or classified as methyl ester  . It is also related to or classified as peroxol  . It is also related to or classified as carbamate ester , nucleoside analogue .


The molecule <smiles>ClC1=C2C=3[C@]4(O)[C@@](C(O[C@]5([C@]6([C@@]([C@@]7([C@](O)([C@@]89O[C@@]8([C@@H](O)[C@H](O[C@]9(CC7)[H])C(C)=C)[H])CC6)C)(C=%10NC(C3C5%10)=C1)C)[H])[H])(C)C)(C[C@@]4(C(C2)=C)[H])[H]</smiles> <smiles>ClC1=C2C=3[C@]4(O)[C@@](C(O[C@]5([C@]6([C@@]([C@@]7([C@](O)([C@@]89O[C@@]8([C@@H](O)[C@H](O[C@]9(CC7)[H])C(C)=C)[H])CC6)C)(C=%10NC(C3C5%10)=C1)C)[H])[H])(C)C)(C[C@@]4(C(C2)=C)[H])[H]</smiles> is Penitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. Its functional parent is agmatine . It is also related to or classified as cytidines .


The molecule <smiles>[C@]12([C@@]3([C@H]4[NH+](CC3)C\C(\[C@@]([C@@]1([H])C=O)(C4)[H])=C\C)C5=CC=CC=C5N2)[H]</smiles> <smiles>[C@]12([C@@]3([C@H]4[NH+](CC3)C\C(\[C@@]([C@@]1([H])C=O)(C4)[H])=C\C)C5=CC=CC=C5N2)[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde  . It is also related to or classified as ammonium ion derivative , organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(C)=CCCC(=C)CC(C)=O</smiles> <smiles>CC(C)=CCCC(=C)CC(C)=O</smiles> is an olefinic compound that is 8-methylnon-7-en-2-one substituted by a methylidene group at position 4. It has the role of flavouring agent . It is also related to or classified as methyl ketone , olefinic compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxypentanoyl-CoA; major species at pH 7.3.  It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as short-chain fatty acyl-CoA .


The molecule <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is also related to or classified as cytidines , L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H]OS(=O)(=O)O[O]</smiles> <smiles>[H]OS(=O)(=O)O[O]</smiles> is (dioxido)hydroxidodioxidosulfur(.). Its functional parent is peroxysulfuric acid . It is also related to or classified as sulfur oxoacid , inorganic radical .


The molecule <smiles>O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C</smiles> <smiles>O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C</smiles> is Batrachotoxinin A.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>O[P][O-]</smiles> <smiles>O[P][O-]</smiles> is hydroxidooxidophosphate(.1-). It is also related to or classified as phosphorus oxoanion , inorganic radical anion , monovalent inorganic anion .


The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as DHET .


The molecule <smiles>NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met. It is also related to or classified as guanidinium ion  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is gitoxigenin. It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid .


The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\C2=C\C</smiles> <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\C2=C\C</smiles> is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. Its functional parent is vinorine .  It is also related to or classified as hemiaminal  . It is also related to or classified as indole alkaloid .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(C)=O)OP(OC[C@@H]2[C@H]([C@@H]([C@H](O)[C@H](O2)O)O)O)(O)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(C)=O)OP(OC[C@@H]2[C@H]([C@@H]([C@H](O)[C@H](O2)O)O)O)(O)=O</smiles> is A mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has the role of mammalian metabolite . It is also related to or classified as mannose phosphate , N-acyl-D-glucosamine 1-phosphate .


The molecule <smiles>N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met. It is also related to or classified as zwitterion  .


The molecule <smiles>[O-][As]([O-])[O-]</smiles> <smiles>[O-][As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is also related to or classified as arsenite ion , trivalent inorganic anion .


The molecule <smiles>Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2</smiles> <smiles>Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2</smiles> is A hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has the role of antidepressant . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as hydrochloride .


The molecule <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@](C[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@](C[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> is Terpendole B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-][As](=O)([O-])[O-]</smiles> <smiles>[O-][As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of three protons from arsenic acid. It is also related to or classified as arsenate ion .


The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has the role of prodrug . It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It is a conjugate acid of fosaprepitant(2-) . It is also related to or classified as phosphoramide , triazoles , morpholines , cyclic acetal , (trifluoromethyl)benzenes .


The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It is also related to or classified as morphinane alkaloid , tartrate salt .


The molecule <smiles>CCCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an icosenoic acid having a cis- double bond at position 9. It has the role of algal metabolite . It is a conjugate acid of gadoleate . It is also related to or classified as icosenoic acid .


The molecule <smiles>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=CC=C3</smiles> <smiles>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=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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 <smiles>C1CN2C[C@H](N=C2S1)c1ccccc1</smiles> <smiles>C1CN2C[C@H](N=C2S1)c1ccccc1</smiles> is A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has the role of antidepressant . It is also related to or classified as 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole  .


The molecule <smiles>NCCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> <smiles>NCCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> is an organoiodine compound that is benzene substituted by 4-hydroxyphenoxy, iodo, and 2-aminoethyl groups at positions 1, 2, and 4, respectively. It is a thyroid hormone metabolite and a potent agonist of trace amine-associated receptor 1. It has the role of trace amine-associated receptor 1 agonist . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of anti-obesity agent . It has the role of cardioprotective agent . It has the role of human blood serum metabolite . It is also related to or classified as phenols  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as aromatic ether , primary amino compound .


The molecule <smiles>C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of benzenes that is cyclohexane in which a hydrogen at positions 1, 3 and 5 is replaced by a phenyl group. It is present as an impurity in polystyrene food containers. It is also related to or classified as benzenes .


The molecule <smiles>C1CN2CC(N=C2S1)c1ccccc1</smiles> <smiles>C1CN2CC(N=C2S1)c1ccccc1</smiles> is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as imidazothiazole .


The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-O-Methyldeacetylisoipecoside . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\CO)C5=CC=CC=C5N2</smiles> <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\CO)C5=CC=CC=C5N2</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde  . It is also related to or classified as ammonium ion derivative , organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. Its functional parent is arachidonic acid . It is a conjugate acid of arachidonoyl-CoA(4-) .  It is also related to or classified as arachidonoyl bioconjugate  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C1CN2C[C@@H](N=C2S1)c1ccccc1</smiles> <smiles>C1CN2C[C@@H](N=C2S1)c1ccccc1</smiles> is A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has the role of antinematodal drug . It has the role of antirheumatic drug . It has the role of immunomodulator . It has the role of immunological adjuvant . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It is also related to or classified as 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole  .


The molecule <smiles>ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A triarylmethane in which the three aryl groups are 4-chlorophenyl. It is a micro-contaminant found in humans and marine environment. It has the role of persistent organic pollutant . It is also related to or classified as triarylmethane , monochlorobenzenes .


The molecule <smiles>[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> <smiles>[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> is aquacob(III)alamin. It has the role of human metabolite . It is a conjugate acid of hydroxocobalamin . It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as cob(III)alamins .


The molecule <smiles>CC(C)NCC(O)c1ccc(O)c(O)c1</smiles> <smiles>CC(C)NCC(O)c1ccc(O)c(O)c1</smiles> is A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of cardiotonic drug . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as secondary amino compound .


The molecule <smiles>O=c1[nH]c(=O)[nH]c(=O)[nH]1</smiles> <smiles>O=c1[nH]c(=O)[nH]c(=O)[nH]1</smiles> is the keto tautomer of cyanuric acid. It has the role of xenobiotic . It is also related to or classified as 1,3,5-triazinanes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5</smiles> is [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(O)=O)C(O)=O</smiles> is an optically active form of glutamic acid having L-configuration. It has the role of ferroptosis inducer . It has the role of neurotransmitter . It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-glutamate(1-) . It is also related to or classified as glutamic acid  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as glutamine family amino acid , proteinogenic amino acid .


The molecule <smiles>[H]C(=O)Cc1ccc(O)c(O)c1</smiles> <smiles>[H]C(=O)Cc1ccc(O)c(O)c1</smiles> is A phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as catechols  . It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as phenylacetaldehydes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C(=O)\C=C\C3=C(OC)C4=C(OC(C=C4)(C)C)C=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C(=O)\C=C\C3=C(OC)C4=C(OC(C=C4)(C)C)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-idose. It is also related to or classified as L-idose  .


The molecule <smiles>Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1</smiles> <smiles>Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1</smiles> is A nucleoside analogue having 6-methyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one as the modified nucleobase. Its functional parent is guanosine . It is also related to or classified as nucleoside analogue .


The molecule <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]</smiles> <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde  . It is also related to or classified as ammonium ion derivative , organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC12CC3CC(C)(C1)CC([NH3+])(C3)C2</smiles> <smiles>CC12CC3CC(C)(C1)CC([NH3+])(C3)C2</smiles> is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is a conjugate acid of memantine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O[C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O[C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting. It has the role of prodrug . It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It is also related to or classified as organoammonium salt .


The molecule <smiles>C1[C@@H](C[C@@H](C[C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1[C@@H](C[C@@H](C[C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,3,5-triphenylcyclohexane in which two phenyl groups are on the same side of the cyclohexane ring and the third phenyl group is on the opposite side. It is also related to or classified as 1,3,5-triphenylcyclohexane  .


The molecule <smiles>[O-]C(=O)C1=CC=CC(=C1O)Cl</smiles> <smiles>[O-]C(=O)C1=CC=CC(=C1O)Cl</smiles> is 3-chlorosalicylate. Its functional parent is salicylate . It is also related to or classified as chlorobenzoate , monohydroxybenzoate .


The molecule <smiles>C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> <smiles>C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib. It is also related to or classified as 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine  .


The molecule <smiles>Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1</smiles> is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. Its functional parent is guanine . It is also related to or classified as oxopurine .


The molecule <smiles>C1[C@@H](C[C@@H](C[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1[C@@H](C[C@@H](C[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,3,5-triphenylcyclohexane in which all three phenyl groups are on the same side of the cyclohexane ring. It is also related to or classified as 1,3,5-triphenylcyclohexane  .


The molecule <smiles>[Na+].OS([O-])=O</smiles> <smiles>[Na+].OS([O-])=O</smiles> is an inorganic sodium salt having hydrogensulfite as the counterion. It has the role of mutagen . It has the role of allergen . It has the role of reducing agent . It has the role of food antioxidant . It has the role of food colour retention agent . It is also related to or classified as inorganic sodium salt , sulfite salt .


The molecule <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A pyrazolylpiperidine that consists of 4-(pyrazol-1-yl)piperidine carrying a 2-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-5-yl group at the 4-position of the pyrazole ring. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , aminopyridine , pyrazolylpiperidine .


The molecule <smiles>CN[C@H]1CN(C[C@@H]1OC)C1=NC2=C(C=C1)C(=O)C(=CN2C1=NC=CS1)C(O)=O</smiles> <smiles>CN[C@H]1CN(C[C@@H]1OC)C1=NC2=C(C=C1)C(=O)C(=CN2C1=NC=CS1)C(O)=O</smiles> is A 1,8-naphthyridine derivative that is 1,8-naphthyridin-4(1H)-one substituted by 1,3-thiazol-2-yl, carboxy, and (3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl groups at positions 1, 3, and 7, respectively. It targets topoisomerase II and induces site-selective double-strand breaks in DNA, leading to apoptosis in cancer cells. It has the role of radiosensitizing agent . It has the role of topoisomerase II inhibitor . It has the role of intercalator . It has the role of antineoplastic agent . It has the role of apoptosis inducer .   It is also related to or classified as ether  . It is also related to or classified as quinolone , monocarboxylic acid , pyrrolidines , 1,3-thiazoles , cyclic ketone , secondary amino compound , 1,8-naphthyridine derivative .


The molecule <smiles>OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12</smiles> <smiles>OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12</smiles> is 5-carboxyfluorescein. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> <smiles>C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A  3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC). It has the role of antineoplastic agent . It has the role of biomarker . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine  .


The molecule <smiles>COc1ccn(C)c(=O)c1C([O-])=O</smiles> <smiles>COc1ccn(C)c(=O)c1C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-alpha-aspartyl and L-lysine residues. It has the role of metabolite . Its functional parent is L-aspartic acid . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1</smiles> <smiles>OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1</smiles> is 6-carboxyfluorescein. Its functional parent is fluorescein (lactone form) . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. Its functional parent is queuosine . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as 7-deazaguanine ribonucleoside , monosaccharide derivative .


The molecule <smiles>[H]OP([O])[O-]</smiles> <smiles>[H]OP([O])[O-]</smiles> is hydroxidodioxidophosphate(.1-). It is also related to or classified as phosphite ion , inorganic radical anion , monovalent inorganic anion .


The molecule <smiles>O1NC(=NC(CC1)C(O)=O)N</smiles> <smiles>O1NC(=NC(CC1)C(O)=O)N</smiles> is L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCNC(CC(N)=O)C(O)=O</smiles> <smiles>CCNC(CC(N)=O)C(O)=O</smiles> is A dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. Its functional parent is asparagine . It is also related to or classified as asparagine derivative , dicarboxylic acid monoamide , secondary amino compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has the role of antigen . It is a conjugate acid of (4-hydroxy-5-iodo-3-nitrophenyl)acetate .  It is also related to or classified as organoiodine compound  . It is also related to or classified as phenylacetic acids , 2-nitrophenols .


The molecule <smiles>NC1=NC2=C(C(CN[C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1</smiles> <smiles>NC1=NC2=C(C(CN[C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1</smiles> is A 7-deazaguanine ribonucleoside that is queuosine having a alpha-D-mannosyl residue attached at position 4''. Its functional parent is queuosine . It is also related to or classified as alpha-D-mannoside  . It is also related to or classified as 7-deazaguanine ribonucleoside .


The molecule <smiles>CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of a backbone of four alpha-D-mannose residues linked sequentially (1->3), with the residues at the non-reducing end and at the one proximal to the residue at the reducing end acetylated at O-6, and with a beta-D-glucuronosyl residue and two beta-D-xylosyl residues linked (1->2) to the main chain as shown in the diagram. One of a number of synthetic oligosaccharides used to create a synthetic strategy to Cryptococcus neoformans glucuronoxylomannan (GXM) capsular polysaccharide part structures. It is also related to or classified as heptasaccharide derivative .


The molecule <smiles>CCCCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , icosanoid anion .


The molecule <smiles>[Ca++].[N-]=C=[N-]</smiles> <smiles>[Ca++].[N-]=C=[N-]</smiles> is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen. It has the role of fertilizer . It is also related to or classified as calcium salt .


The molecule <smiles>CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched decasaccharide derivative consisting of a backbone of five alpha-D-mannose residues linked sequentially (1->3), with the middle residue carrying a beta-D-glucuronosyl residue via a (1->2) linkage. All of the remaining four mannose residues carry beta-D-xylosyl residues also linked (1->2), while three of the chain of five mannose residues are also acetylated at O-6 as depicted in the diagram. One of a number of synthetic oligosaccharides used to create a synthetic strategy to Cryptococcus neoformans glucuronoxylomannan (GXM) capsular polysaccharide part structures. It is also related to or classified as decasaccharide derivative .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12</smiles> is A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has the role of metabolite . It has the role of laxative .  It is also related to or classified as phenols  . It is also related to or classified as C-glycosyl compound , cyclic ketone , anthracenes .


The molecule <smiles>CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O</smiles> <smiles>CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion that is conjugate base of dainic acid A, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C</smiles> is Luteolin 7-methyl ether 4'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC([O-])=O</smiles> is A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as (3R)-3-hydroxy fatty acid anion  .


The molecule <smiles>CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12</smiles> <smiles>CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has the role of hapten . It is also related to or classified as acridines , beta-alanine derivative .


The molecule <smiles>[O]I(=O)(=O)=O</smiles> <smiles>[O]I(=O)(=O)=O</smiles> is iodine tetraoxide. It is also related to or classified as inorganic radical , iodine oxide .


The molecule <smiles>CCCCCCCCCCC[C@H](O)CC(O)=O</smiles> <smiles>CCCCCCCCCCC[C@H](O)CC(O)=O</smiles> is A C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. Its functional parent is tetradecanoic acid . It is a conjugate acid of (S)-3-hydroxytetradecanoate . It is also related to or classified as hydroxy fatty acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has the role of neuroprotective agent . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>[O]I(=O)=O</smiles> <smiles>[O]I(=O)=O</smiles> is iodine trioxide. It is also related to or classified as inorganic radical , iodine oxide .


The molecule <smiles>CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> <smiles>CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a (2E)-6-methylhepta-2,5-dien-2-yl group at position 4. It is produced by the red algal Chondria armata. It has the role of marine metabolite . It has the role of algal metabolite . It is a conjugate acid of dainate A(1-) . It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxylic acid , non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OP(O)(O)=S</smiles> <smiles>OP(O)(O)=S</smiles> is phosphorothioic O,O,O-acid. It is a conjugate acid of thiophosphate(2-) . It is also related to or classified as phosphorothioic acid .


The molecule <smiles>Nc1c2CCCCc2nc2ccccc12</smiles> <smiles>Nc1c2CCCCc2nc2ccccc12</smiles> is A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as acridines , aromatic amine .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is A diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a conjugate acid of copal-8-ol diphosphate(3-) . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .