NAV

1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate

Identification

Generic Name
1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate
DrugBank Accession Number
DB04199
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 270.2167
Monoisotopic: 270.086839474
Chemical Formula
C9H19O7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULipoprotein MxiMNot AvailableShigella flexneri
UGrlRNot AvailableEscherichia coli O157:H7
ULipoprotein MxiMNot AvailableShigella sonnei
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphates
Direct Parent
1-acylglycerol-3-phosphates
Alternative Parents
Monoalkyl phosphates / Fatty acid esters / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1-acylglycerol-3-phosphate / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FIMVTNBZKNVWDN-QMMMGPOBSA-N
InChI
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
IUPAC Name
[(2S)-3-(hexanoyloxy)-2-hydroxypropoxy]phosphonic acid
SMILES
[H][C@](O)(COC(=O)CCCCC)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
657119
PubChem Substance
46506979
ChemSpider
571319
ZINC
ZINC000002392216
PDBe Ligand
HHG
PDB Entries
1y9t / 3e3c

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.94 mg/mLALOGPS
logP-0.03ALOGPS
logP0.51Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.51Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.29 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity58.97 m3·mol-1Chemaxon
Polarizability25.89 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5926
Blood Brain Barrier+0.8925
Caco-2 permeable-0.6331
P-glycoprotein substrateSubstrate0.5301
P-glycoprotein inhibitor INon-inhibitor0.7748
P-glycoprotein inhibitor IINon-inhibitor0.8837
Renal organic cation transporterNon-inhibitor0.9292
CYP450 2C9 substrateNon-substrate0.8516
CYP450 2D6 substrateNon-substrate0.8367
CYP450 3A4 substrateNon-substrate0.6183
CYP450 1A2 substrateNon-inhibitor0.8551
CYP450 2C9 inhibitorNon-inhibitor0.8827
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorNon-inhibitor0.8357
CYP450 3A4 inhibitorNon-inhibitor0.9325
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.975
Ames testNon AMES toxic0.8468
CarcinogenicityNon-carcinogens0.6776
BiodegradationReady biodegradable0.5961
Rat acute toxicity1.6961 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9189
hERG inhibition (predictor II)Non-inhibitor0.7208
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9600000000-5099c59dc4cbf1790577
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2590000000-bb9df7e364165a829da3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9500000000-748940bf50631986a080
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fvi-9630000000-6b8887900d7e3f0806f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-74e74de25b828b11bcc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9000000000-a44136ac4fa2f599b55c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-65a8927e3115f937008f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.14418
predicted
DeepCCS 1.0 (2019)
[M+H]+148.50221
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.70409
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lipoprotein MxiM
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Involved in the secretion of the Ipa antigens.
Specific Function
Not Available
Gene Name
mxiM
Uniprot ID
P0A1X2
Uniprot Name
Lipoprotein MxiM
Molecular Weight
15852.475 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. GrlR
Kind
Protein
Organism
Escherichia coli O157:H7
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q7DB61
Uniprot Name
GrlR
Molecular Weight
13928.97 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details3. Lipoprotein MxiM
Kind
Protein
Organism
Shigella sonnei
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Involved in the secretion of the Ipa antigens.
Gene Name
mxiM
Uniprot ID
P0A1X3
Uniprot Name
Lipoprotein MxiM
Molecular Weight
15852.475 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52