(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate , CAS No.E668901

CAS: E668901 Cat. No.: E668901 Molecular Weight: 262.089

Synonyms

CHEBI:15664 | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate | HMBPP | 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate | (E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate | (E)-4-Hydroxy-3-methylbut-2-enyl diphosphate | (2E)-4-hydroxy-3-methylbut-2-e

Storage

Room temperature

Specifications

Synonyms

CHEBI:15664 | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate | HMBPP | 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate | (E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate | (E)-4-Hydroxy-3-methylbut-2-enyl diphosphate | (2E)-4-hydroxy-3-methylbut-2-e

Storage

Room temperature

Product Properties

• ALogP: -2.4

Names and Identifiers

• Canonical Smiles: CC(=CCOP(=O)(O)OP(=O)(O)O)CO
• IUPAC Name: [(E)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
• InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
• INCHI: 1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
• Isomeric SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
• Molecular Weight: 262.089
• Reaxy-Rn: 9060574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9060574&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Isoprenoid phosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Isoprenoid phosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoprenoid phosphates
• Alternative Parents: Organic pyrophosphates Monoalkyl phosphates Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic pyrophosphate - Isoprenoid phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.
• External Descriptors: C5 isoprenoids (hemiterpenes)

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

BTN3A1 Tchem Butyrophilin subfamily 3 member A1 (8 Activities)

Discover Target: BTN3A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

K562 (73714 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

T-24 (2342 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 262.089 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 262.001 Da
• Monoisotopic Mass: 262.001 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1