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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110215 |
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Identification |
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| Name: |
4'-phosphopantetheine |
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| Description: | Pantetheine 4'-phosphate(2−) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. |
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Structure |
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| Synonyms: | -
phosphopantotheine
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pantetheine 4'-phosphate
-
phosphopantetheine
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Chemical Formula: |
C11H21N2O7PS
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| Average Molecular Weight: |
356.33 |
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| Monoisotopic Molecular
Weight: |
358.0963583034 |
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| InChI Key: |
JDMUPRLRUUMCTL-VIFPVBQESA-L |
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| InChI: |
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1 |
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| CAS
number: |
2226-71-3 |
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| IUPAC Name: | N3- [(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-β-alaninamide |
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Traditional IUPAC Name: |
pantetheine 4'-phosphate |
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| SMILES: | CC(C(O)C(=O)NCCC(NCCS)=O)(C)COP([O-])(=O)[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Organic phosphoric acids and derivatives |
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Direct Parent |
Monoalkyl phosphates |
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| Alternative Parents |
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| Substituents |
- Monoalkyl phosphate
- Secondary alcohol
- Alkylthiol
- Carboximidic acid
- Carboximidic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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| Molecular Framework |
Aliphatic acyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -2 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
- Pantothenate and CoA Biosynthesis pae00770
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Spectra |
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| Spectra: |
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References |
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| References: |
- Tahiliani AG, Beinlich CJ: Pantothenic acid in health and disease. Vitam Horm. 1991;46:165-228. [1746161 ]
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| Synthesis Reference: |
Masuda, Toru; Fujii, Shoichiro; Takanohashi, Kunio. Pantetheine 4'-phosphate. Jpn. Tokkyo Koho (1971), 3 pp. |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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