1-Hydroxy-3-(phosphonooxy)aceton

Dihydroxyacetone Phosphate

HCID 668CAS 57-04-5

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Grundinformationen

Standard-SMILES: O=C(CO)COP(=O)(O)O
InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N
Summenformel: C3H7O6P
Durchschnittliche Molmasse: 170,06 g/mol
Monoisotopische Masse: 169,99802457

Überblick

Dihydroxyacetone phosphate is a member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alpha-hydroxy ketone and a member of glycerone phosphates. It is functionally related to a dihydroxyacetone. It is a conjugate acid of a glycerone phosphate(2-).

Namen und Bezeichner

Bevorzugter Name: Dihydroxyacetone Phosphate
IUPAC: (3-hydroxy-2-oxopropyl) dihydrogen phosphate
Lokaler Name: 1-Hydroxy-3-(phosphonooxy)aceton
Englischer Name: 1-hydroxy-3-(phosphonooxy)acetone
Summenformel: C3H7O6P
Molmasse: 170.06

Namen und Synonyme

DIHYDROXYACETONE PHOSPHATEGlycerone phosphateDHAP57-04-5dihydroxyacetone 3-phosphate1-hydroxy-3-(phosphonooxy)-2-propanoneDihydroxyacetone monophosphate1-Hydroxy-3-(phosphonooxy)acetone2-Propanone, 1-hydroxy-3-(phosphonooxy)-1,3-Dihydroxy-2-propanone phosphate3-hydroxy-2-oxopropyl phosphate1,3-Dihydroxyacetone 1-phosphate

Weitere Namen anzeigen

Dihydroxyacetone phosphate hemimagnesium salt hydrateDHAP Na2Dioxyacetone phosphateGlycerone phosphate lithium saltDihydroxyacetone phosphate (DHAP)

glycerone monophosphate(3-hydroxy-2-oxopropyl) dihydrogen phosphateT7KF2T6W95(3-hydroxy-2-oxopropoxy)phosphonic acidDTXSID6058768CHEBI:161081,3-Dihydroxy-2-propanone monodihydrogen phosphatePhosphate, Dihydroxyacetone

Datenbank-Bezeichner

CAS: 57-04-5
PubChem CID: 668
DTXSID: DTXSID6058768
ChEMBL: CHEMBL1161998
ChEBI: CHEBI:16108
UNII: T7KF2T6W95
EC Number: 200-308-7
Nikkaji: J213.543D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,5
Polarare Oberfläche (TPSA): 104 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 3 Einträge

144.07 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

146.7 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

143.2 Å² [M+Na]+

Physikochemische Eigenschaften

Siedepunkt: 409.1 · 409.1±51.0 °C(Predicted)
Dichte: 1.731 · 1.731±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: Water (Slightly)
Aggregatzustand: Sticky Solid
pka: 1.65 · 1.65±0.10(Predicted)
Farbe: Off-White
Stabilität: Hygroscopic
InChI: 1S/2C3H7O6P.Mg.H2O/c2*4-1-3(5)2-9-10(6,7)8;;/h2*4H,1-2H2,(H2,6,7,8);;1H2/q;;+2;/p-2
InChIKey: XIBMKSGIYJARCI-UHFFFAOYSA-L
SMILES: O.OCC(=O)COP(O)(=O)O[Mg]OP(O)(=O)OCC(=O)CO
EPA chemische Informationen: 2 · 2-Propanone, 1-hydroxy-3-(phosphonooxy)- (57-04-5)