Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:13:58 UTC |
---|
Update date | 2020-09-17 15:38:48 UTC |
---|
Primary ID | FDB022437 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Trehalose 6-phosphate |
---|
Description | Trehalose 6-phosphate belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Trehalose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Trehalose 6-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Trehalose 6-phosphate has been detected, but not quantified in, several different foods, such as komatsuna, cereals and cereal products, passion fruits, biscuits, and pepper (c. frutescens). This could make trehalose 6-phosphate a potential biomarker for the consumption of these foods. Trehalose 6-phosphate is a substrate for Hexokinase (type I) and Tryptase beta-1. |
---|
CAS Number | 4484-88-2 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
alpha,Alpha'-trehalose 6-phosphate | ChEBI | alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate) | ChEBI | a,Alpha'-trehalose 6-phosphate | Generator | a,Alpha'-trehalose 6-phosphoric acid | Generator | alpha,Alpha'-trehalose 6-phosphoric acid | Generator | Α,alpha'-trehalose 6-phosphate | Generator | Α,alpha'-trehalose 6-phosphoric acid | Generator | a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphate) | Generator | a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphoric acid) | Generator | alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphoric acid) | Generator | Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphate) | Generator | Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphoric acid) | Generator | Trehalose 6-phosphoric acid | Generator | Trehalose-6-phosphate | HMDB, MeSH | a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen ate) | Generator | a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen ic acid) | Generator | a,Alpha'-trehalose 6-ate | Generator | a,Alpha'-trehalose 6-ic acid | Generator | alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen ate) | ChEBI | alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen ic acid) | Generator | alpha,Alpha'-trehalose 6-ate | ChEBI | alpha,Alpha'-trehalose 6-ic acid | Generator | alpha,alpha'-Trehalose 6-phosphate | hmdb | Trehalose 6-ate | ChEBI | Trehalose 6-ic acid | Generator | Trehalose 6-phosphate | hmdb | Trehalose 6-phosphic acid | hmdb | Trehalose-6-ate | HMDB | α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen ate) | Generator | α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen ic acid) | Generator | α,alpha'-trehalose 6-ate | Generator | α,alpha'-trehalose 6-ic acid | Generator |
|
---|
Predicted Properties | |
---|
Chemical Formula | C12H23O14P |
---|
IUPAC name | {[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid |
---|
InChI Identifier | InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
---|
InChI Key | LABSPYBHMPDTEL-LIZSDCNHSA-N |
---|
Isomeric SMILES | OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
---|
Average Molecular Weight | 422.2764 |
---|
Monoisotopic Molecular Weight | 422.082541956 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Disaccharide phosphates |
---|
Alternative Parents | |
---|
Substituents | - Disaccharide phosphate
- Glycosyl compound
- O-glycosyl compound
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Oxane
- Organic phosphoric acid derivative
- Secondary alcohol
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Industrial application: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
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 | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
GC-MS | Trehalose 6-phosphate, non-derivatized, GC-MS Spectrum | splash10-01dj-0953000000-810c820781c23288e479 | Spectrum | GC-MS | Trehalose 6-phosphate, non-derivatized, GC-MS Spectrum | splash10-01dj-0953000000-810c820781c23288e479 | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0nmm-8936500000-17d0f10b6e49a9f3beb2 | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3541019000-4babdd6642f68fe53628 | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_4_17, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_5_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_5_26, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_5_27, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_5_28, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_5_32, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_26, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_27, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_28, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_29, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_31, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TMS_6_32, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TBDMS_3_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TBDMS_3_46, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalose 6-phosphate, TBDMS_4_17, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-0000900000-6dde54156ac4b17c4db3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-0000900000-bdea675d4ffc4fb1386c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-1020900000-22ce67be497ade27ed91 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004m-9130000000-29a3d6b109480b5fa838 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004i-9000000000-e2a394714155764b8b6c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03k9-0901500000-7be01f5512eb80cbc27f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-0900000000-a71a48d6d2284f9960ce | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-0900000000-9330908b737811ce7bd5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-01t9-1900000000-392ddfdf3f2c8240f176 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-003r-7900000000-6d514ff26629cdefdae4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , positive | splash10-03di-0190600000-bd05da78e082c65e54e5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-00di-0000900000-449cb186d77f7f014daf | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-004j-9730000000-85a364c1d6c768d02c7e | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0950200000-892f27ada42528b88923 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-1940000000-562cf60e2df9ae537d3a | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-2900000000-80b677accd914bdf5cdc | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05di-9540400000-a224ab96a48be27b9eb9 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9210000000-bc2b2577f83fa445d854 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-0024eb099e0b2c51e332 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0213900000-268abce5cba3c568ba3a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-3911100000-b0044623ac8ee1a2e639 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ac1-9210000000-bc7f668a8c8a78a304bc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-9000100000-2382baa80b831a63519c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9101100000-a0872c7f7029b78c8932 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-93fbe302caa1114863a7 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 109086 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C00689 |
---|
Pubchem Compound ID | 122336 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 18283 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB01124 |
---|
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 | |
---|