mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C</smiles> is an amino oligosaccharide in which two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units are linked alpha(1->3) and alpha(1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-D-glucose trisaccharide. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.
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)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-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>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoxyphin B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C(C)C)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 neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.
The molecule <smiles>[H+].C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).
The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoxyphin A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=CNC5=CC=CC=C54</smiles> is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> is Trigonosin F, (rel)-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CN</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has a role as a human metabolite. It is an ornithinate and a L-alpha-amino acid anion. It is a conjugate base of a L-ornithine.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H]1[C@@H](O1)C(=O)N</smiles> is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> is Trigonosin E, (rel)-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C[C@H](C(=O)O)N</smiles> is a 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a 7-chlorotryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 7-chloro-L-tryptophan.
The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-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>[H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigonosin D. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-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>Oc1ccc2ccc3ccccc3c2c1O</smiles> is phenanthrene-3,4-diol. It has the role of mouse metabolite. It is also related to or classified as phenanthrenediol .
The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigonosin C. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-serine derivative.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
The molecule <smiles>S([C@]1(NC(=O)[C@H](CO)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is 3-(methylthio)phomamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CC)(O)(C)C</smiles> is A tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has the role of protic solvent. It is also related to or classified as aliphatic alcohol . It is also related to or classified as tertiary alcohol .
The molecule <smiles>CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> is Alexa Fluor 430. It has the role of fluorochrome. It is also related to or classified as organic heterotricyclic compound, methanesulfonate salt, pyrrolidinone.
The molecule <smiles>C(=C\\C(=O)O)\\C(=O)/C=C/O</smiles> is a muconic semialdehyde, an alpha,beta-unsaturated monocarboxylic acid and a 3-oxo aldehyde. It is a conjugate acid of a (2Z,4E)-4-hydroxymuconic semialdehyde(1-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5S,6S,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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is Trigonosin B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C(=[NH2+])(N)N.[Cl-]</smiles> is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium.
The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4</smiles> is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan.
The molecule <smiles>CC1=CC=CS1</smiles> is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.
The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is Trigonosin A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate.
The molecule <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O</smiles> is A hydrate that is the dihydrate form of thiamine hydrochloride. It is also related to or classified as vitamin B1, hydrate.
The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC</smiles> is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a columbamine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F</smiles> is 1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2,2,2-trifluoroethylsulfonyl)-2-oxa-5,10-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@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C\C#C</smiles> is (E)-Adrienyne, [rel(threo)]-. It has the role of metabolite. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]</smiles> is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid.
The molecule <smiles>COc1cccc(O)c1</smiles> is A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. Its functional parent is resorcinol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C/C=C\\C=C\\C(=O)O</smiles> is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Mg]Cl</smiles> is methylmagnesium chloride. It is also related to or classified as alkylmagnesium halide, one-carbon compound.
The molecule <smiles>CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C/C#C</smiles> is Z-Adrienyne, (rel)-. It has the role of metabolite. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-capryl-sn-glycero-3-phosphate. It is a conjugate base of a 1-decanoyl-sn-glycero-3-phosphate.
The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> is A cationic fluorescent dye derived from a heteropentacyclic ring system. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CCCCCC(CC(=O)O)O</smiles> is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate.
The molecule <smiles>CCCN1C[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-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol.
The molecule <smiles>C1=CC=CC=2SC(=[N+](C12)C)C(=C3C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCCN(C)C)[H]</smiles> is A cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has the role of fluorescent dye.  It is also related to or classified as tertiary amine . It is also related to or classified as quinolines, benzothiazoles, cyanine dye.
The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](CC(OC(C)=O)C=C=CBr)O1</smiles> is (-)-4-Acetoxymarilzallene, (rel)-. It has the role of metabolite. It is also related to or classified as allenes . It is also related to or classified as oxacycle.
The molecule <smiles>C(CCCCC/C=C/C(=O)O)CCCCCO</smiles> is an omega-hydroxy fatty acid that is trans-2-tetradecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N)O</smiles> is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)OCC(=O)O</smiles> is a carboxylic ester that is the ethyl ester of fluorescein in its ring-opened acid form and substituted on one of the oxygen functions of the xanthene nucleus by a carboxymethyl group. It has a role as a fluorescent probe. It is an ethyl ester and a dicarboxylic acid monoester. It derives from a fluorescein.
The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](OC(C)=O)C=C=CBr)O1</smiles> is (+)-4-Acetoxymarilzallene. It has the role of metabolite. It is also related to or classified as allenes . It is also related to or classified as oxacycle.
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)C4=CC=CC(C4O)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CC(=O)C(=O)[O-]</smiles> is conjugate base of (S)-2-amino-6-oxopimelic acid. It is an amino acid zwitterion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-amino-6-oxopimelic acid.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5R,6S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](O)C=C=CBr)O1</smiles> is Marilzallene, (rel)-. It has the role of metabolite. It is also related to or classified as allenes . It is also related to or classified as oxacycle.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin 2''-O-beta-D-glucoside.
The molecule <smiles>COc1cc(ccc1O)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of vanillic acid. It has the role of plant metabolite. It is also related to or classified as methoxybenzoate, monohydroxybenzoate.
The molecule <smiles>C(C(C(=O)O)N)N</smiles> is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-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.