Showing Compound 5-Diphosphoinositol pentakisphosphate (FDB023849)

Record Information

Version

1.0

Creation date

2011-09-21 00:35:46 UTC

Update date

2017-04-03 05:02:16 UTC

Primary ID

FDB023849

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Diphosphoinositol pentakisphosphate

Description

Diphosphoinositol pentakisphosphate (InsP7) contains an inositol polyphosphate that contains a pyrophosphate bond. InsP7 is formed from inositol hexakisphosphate (InsP6) by a family of three inositol hexakisphosphate kinases (InsP6K). (PMID: 15533939). It is an intracellular signaling molecule that regulates many cellular processes including endocytosis, vesicle trafficking, apoptosis, and DNA repair. (PMID 15316027) [HMDB]

CAS Number

87-89-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(onooxy)cyclohexyl trihydrogen diate	ChEBI
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(onooxy)cyclohexyl trihydrogen diic acid	Generator
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	ChEBI
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acid	Generator
1,2,3,4,6-Pentakis-O-ONO-1D-myo-inositol 5-(trihydrogen diate)	HMDB
1,2,3,4,6-Pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)	HMDB
1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)	hmdb
1D-myo-Inositol 5-diate 1,2,3,4,6-pentakisate	ChEBI
1D-myo-Inositol 5-diate pentakisate	ChEBI
1D-myo-Inositol 5-diic acid 1,2,3,4,6-pentakisic acid	Generator

Showing 1 to 10 of 35 entries

Predicted Properties

Property	Value	Source
Water Solubility	14 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-4.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	111.89 m³·mol⁻¹	ChemAxon
Polarizability	46.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H19O27P7

IUPAC name

{[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

InChI Identifier

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+

InChI Key

UPHPWXPNZIOZJL-KXXVROSKSA-N

Isomeric SMILES

OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

Average Molecular Weight

740.0152

Monoisotopic Molecular Weight

739.827700986

Classification

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol pentakisphosphate (CHEBI:30164 )

Ontology

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Diphosphoinositol pentakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056v-3500129000-92e02f48f80539fd2ebb	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-2200039500-ca3324ec34611cb741e8	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-1100019100-a4bf41f87596bb42e4aa	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-3200592000-718743d53ee9b1a54936	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-4100001900-58fc5d06ef574febc5fc	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9300013300-99dcc5e94c530a9c5edd	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-7891e87bda74c3a75d76	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-4db44a159198f14597ed	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bi-5000001900-ae421193acbffe665198	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100013000-12bcf1f710fd737c956b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-93209a4c8cd3c7e5e96b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0000009500-e5f85269addd70fd0c57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0000950000-7df113ce88ed8658d548	2021-09-24	View Spectrum