Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 00:26:40 UTC |
---|
Update Date | 2016-11-09 01:22:19 UTC |
---|
Accession Number | CHEM040717 |
---|
Identification |
---|
Common Name | Dodecaprenyl diphosphate |
---|
Class | Small Molecule |
---|
Description | An all-trans-polyprenyl diphosphate composed from twelve isoprenyl units. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
all-trans-Dodecaprenyl pyrophosphate | ChEBI | all-trans-Dodecaprenyl pyrophosphoric acid | Generator | Dodecaprenyl diphosphoric acid | Generator | all-trans-Dodecaprenyl diphosphate | HMDB | all-trans-Dodecaprenyl diphosphoric acid | Generator, HMDB |
|
---|
Chemical Formula | C60H100O7P2 |
---|
Average Molecular Mass | 995.379 g/mol |
---|
Monoisotopic Mass | 994.694 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | [({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid |
---|
Traditional Name | {[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid |
---|
SMILES | CC(C)=CCC\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\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O |
---|
InChI Identifier | InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ |
---|
InChI Key | WURMRKUXTPWSRM-GNZYJLLNSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Polyprenols |
---|
Direct Parent | Bactoprenol diphosphates |
---|
Alternative Parents | |
---|
Substituents | - Polyterpenoid
- Bactoprenol diphosphate
- Polyprenyl diphosphate
- Polyprenyl monophosphate
- Organic pyrophosphate
- Isoprenoid phosphate
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0100000189-2edc9d188cdd471bc22d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1000000091-c01144251fbef1de46db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0012111290-b0f452e7ff7177adaf65 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0400000009-e78be2fb2c5c99228e4c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-7900000001-22af3cae09bb65bbe8bf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-0a08fe4d6f7ad13c8067 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000000009-524bfdbc14cd3a33f840 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-2200000019-df2e9591617a6795bbe3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-8639d2f0aded47143787 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0100000049-9f643bc70c3d7c79380f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01b9-0001001192-d2149a914b0ea28a6d1e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc0-0219567352-4d159ec78f94c1fd85e8 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0012217 |
---|
FooDB ID | FDB028861 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | CPD-9650 |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | 34999496 |
---|
ChEBI ID | 84599 |
---|
PubChem Compound ID | 25246061 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | YMDB00638 |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|