Record Information |
---|
Version | 1.0 |
---|
Creation date | 2015-05-07 18:37:25 UTC |
---|
Update date | 2019-11-26 03:21:36 UTC |
---|
Primary ID | FDB030103 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl CoA |
---|
Description | (24r,25r)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl coa, also known as (24r)-hydroxy,(25r)-trihydroxycholestanoyl-coa, is a member of the class of compounds known as (r)-3-hydroxyacyl coas (r)-3-hydroxyacyl coas are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative (24r,25r)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24r,25r)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl coa can be found in a number of food items such as mentha (mint), half-highbush blueberry, lentils, and carob, which makes (24r,25r)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl coa a potential biomarker for the consumption of these food products. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C48H76N7O21P3S |
---|
IUPAC name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate |
---|
InChI Identifier | InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
---|
InChI Key | PXHZOQNODUPJKC-MTLGCJAASA-J |
---|
Isomeric SMILES | [H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C |
---|
Average Molecular Weight | 1212.15 |
---|
Monoisotopic Molecular Weight | 1211.404978983 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl thioesters |
---|
Direct Parent | (R)-3-hydroxyacyl CoAs |
---|
Alternative Parents | |
---|
Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Steroidal glycoside
- Tetrahydroxy bile acid, alcohol, or derivatives
- 24-hydroxysteroid
- Hydroxy bile acid, alcohol, or derivatives
- Cholane-skeleton
- Bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-hydroxysteroid
- Steroid
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- N-glycosyl compound
- Glycosyl compound
- Beta amino acid or derivatives
- Monosaccharide phosphate
- Organic pyrophosphate
- 6-aminopurine
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Fatty amide
- Phosphoric acid ester
- Pyrimidine
- Heteroaromatic compound
- Cyclic alcohol
- Imidazole
- Azole
- Tetrahydrofuran
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Amino acid or derivatives
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Polyol
- Carboxylic acid derivative
- Organopnictogen compound
- Amine
- Carbonyl group
- Organic oxygen compound
- Primary amine
- Alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic anion
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|