IPE

3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE

Created:	2005-03-16
Last modified:	2020-06-05

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	25
Aromatic Bond Count	0

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Chemical Component Summary
Name	3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE
Synonyms	ISOPENTENYL PYROPHOSPHATE
Systematic Name (OpenEye OEToolkits)	3-methylbut-3-enyl phosphono hydrogen phosphate
Formula	C₅ H₁₂ O₇ P₂
Molecular Weight	246.092
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(OP(=O)(O)O)(OCC\C(=C)C)O
SMILES	CACTVS	3.341	CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChIKey	InChI	1.03	NUHSROFQTUXZQQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04714
Name	ISOPENTENYL PYROPHOSPHATE
Groups	experimental
Synonyms	ISOPENTENYL PYROPHOSPHATE
Categories	Terpenes

Drug Targets

Name	Target Sequence	Pharmacological Action
Geranylgeranyl pyrophosphate synthase	MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIII...	unknown
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	MMLPRVGLGTDVHPIEAGRPCRLLCLEFDDADGCAGHSDGDVAAHALCDA...	unknown
Decaprenyl diphosphate synthase	MARDARKRTSSNFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRP...	unknown
4-hydroxy-3-methylbut-2-enyl diphosphate reductase	MQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLR...	unknown
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)	MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSV...	unknown
Farnesyl pyrophosphate synthase	MPLSRWLRSVGVFLLPAPYWAPRERWLGSLRRPSLVHGYPVLAWHSARCW...	unknown
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682