ContaminantDB: Dolichyl beta-D-mannosyl phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 00:26:42 UTC

Update Date

2016-11-09 01:22:19 UTC

Accession Number

CHEM040718

Identification

Common Name

Dolichyl beta-D-mannosyl phosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dolichyl b-D-mannosyl phosphate	Generator
Dolichyl b-D-mannosyl phosphoric acid	Generator
Dolichyl beta-D-mannosyl phosphoric acid	Generator
Dolichyl β-D-mannosyl phosphate	Generator
Dolichyl β-D-mannosyl phosphoric acid	Generator
D-Mannopyranosyldolichyl	MeSH
Dolichyl mannopyranosyl phosphate	MeSH
Phosphate, dolichyl mannopyranosyl	MeSH
Alpha-D-Mannopyranosyl phosphate, dolichyl	MeSH
Dolichyl Alpha D mannopyranosyl phosphate	MeSH
Dolichyl Alpha-D-mannopyranosyl phosphate	MeSH
Mannopyranosyl phosphate, dolichyl	MeSH
Phosphate, dolichyl Alpha-D-mannopyranosyl	MeSH
Dolichol monophosphate mannose	MeSH
Dolicholphosphate mannose	MeSH
Mannolipid	MeSH
Mannose, dolichol monophosphate	MeSH
Mannose, dolicholphosphate	MeSH
Phosphoryl dolichol, mannosyl	MeSH
D Mannopyranosyldolichyl	MeSH
Dolichol, mannosyl phosphoryl	MeSH
Dolichyl mannosyl phosphate	MeSH
Mannosyl phosphate, dolichyl	MeSH
monoPhosphate mannose, dolichol	MeSH
Phosphate, dolichyl mannosyl	MeSH
b-D-Mannopyranose-1-ester with dolichol dihydrogen phosphate	HMDB
beta-D-Mannopyranose-1-ester with dolichol dihydrogen phosphate	HMDB
D-Mannose ester with dolichol dihydrogen phosphate	HMDB
Dolichyl D-mannosyl phosphate	HMDB
Dolichyl mannosyl mannolipid phosphate	HMDB
Dolichyl phosphate D-mannose	HMDB
Mannosyl phosphoryl dolichol	HMDB
{[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinate	Generator, HMDB

Chemical Formula

C₈₆H₁₄₃O₉P

Average Molecular Mass

1352.024 g/mol

Monoisotopic Mass

1351.047 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

Traditional Name

[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

SMILES

OC[C@H]1O[C@@H](OP(=O)(O)OCCC(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)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/b67-35+,68-37+,69-39+,70-41+,71-43+,72-45+,73-47+,74-49+,75-51+,76-53+,77-55+,78-57+,79-59+,80-61+/t81?,82-,83-,84+,85+,86+/m1/s1

InChI Key

YRJQNWAWJNIMPJ-HNEPGKAWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dolichyl monophosphates. These are polyprenyl compounds consisting of a monophosphate group substituted by a dolichyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Dolichyl monophosphates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl monophosphate
Dolichyl monophosphate
Hexose monosaccharide
Monosaccharide phosphate
Dialkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	9.23	ALOGPS
logP	23.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	426.74 m³·mol⁻¹	ChemAxon
Polarizability	173.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-7904000000-8463e8c0990735747c59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-cca7649c93e201dfe991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-8bba3a0bc7d3a528275c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2938000000-fa2ad4c284d94c096da7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9121000000-875e17e77981d3f058ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-ceca6a1ee184c0cd8936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f8c-6395000000-e8f16b31e928e42d351b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mn-1211458469-765845c818d3de0058c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hj2-9101425243-0654b575804dd3185b15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0109000000-5a9027f88cffa7170ad1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbj-9744000000-d5a85e94ba53ff8adc84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9200000000-1549d6155cb5d4a3c3a2	Spectrum