MiMeDB: Showing metabocard for D-1-Aminopropan-2-ol O-phosphate (MMDBc0049858)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:44:55 UTC

Update Date

2022-09-01 02:16:40 UTC

MiMeDB ID

MMDBc0049858

Metabolite Identification

Common Name

D-1-Aminopropan-2-ol O-phosphate

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R)-2-Amino-1-methylethyl dihydrogen phosphate	ChEBI
D-1-Aminopropan-2-ol O-phosphate	ChEBI
(1R)-2-Amino-1-methylethyl dihydrogen phosphoric acid	Generator
D-1-Aminopropan-2-ol O-phosphoric acid	Generator
(R)-1-Aminopropan-2-yl phosphoric acid	Generator

Chemical Formula

C₃H₁₀NO₄P

Average Molecular Weight

155.09

Monoisotopic Molecular Weight

155.034744804

IUPAC Name

{[(2R)-1-aminopropan-2-yl]oxy}phosphonic acid

Traditional Name

[(2R)-1-aminopropan-2-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1

InChI Key

YBOLZUJJGUZUDC-GSVOUGTGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoethanolamines

Alternative Parents

Substituents

Phosphoethanolamine
Monoalkyl phosphate
Alkyl phosphate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-aminopropan-2-yl phosphate (CHEBI:28390 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	32.3 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.5 m³·mol⁻¹	ChemAxon
Polarizability	12.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-d7ce9c6ef224540f7cfd	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-42e523ec3f5b3ee87d9c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-88460be930afdb1e4f8c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-7900000000-d98ce77d889cb5bcb304	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-3c21de45a1889dc46ed7	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-073f1f998c87d13751b9	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	78	Human Feces; Human	Metabolic reconstruction;
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Firmicutes	186	Human Feces; Human	Metabolic reconstruction;
	Bacteroidetes	69	Human Feces; Human	Metabolic reconstruction
	Spirochaetes	2	Human Feces	Metabolic reconstruction;
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
	Actinobacteria	34	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
Fungi	Ascomycota	1		Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
NULL	Proteobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04122

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440233

PDB ID

Not Available

ChEBI ID

28390

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for D-1-Aminopropan-2-ol O-phosphate (MMDBc0049858)

MOL for #<Metabolite:0x0000564abf9dc438>

3D MOL for #<Metabolite:0x0000564abf9dc438>

3D SDF for #<Metabolite:0x0000564abf9dc438>

3D-SDF for #<Metabolite:0x0000564abf9dc438>

PDB for #<Metabolite:0x0000564abf9dc438>

3D PDB for #<Metabolite:0x0000564abf9dc438>

SMILES for #<Metabolite:0x0000564abf9dc438>

INCHI for #<Metabolite:0x0000564abf9dc438>

Structure for #<Metabolite:0x0000564abf9dc438>

3D Structure for #<Metabolite:0x0000564abf9dc438>