NP-MRD: Showing NP-Card for Sphinganine-1-phosphate (NP0055006)

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Record Information

Version

2.0

Created at

2022-04-28 01:10:58 UTC

Updated at

2022-04-28 01:10:58 UTC

NP-MRD ID

NP0055006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sphinganine-1-phosphate

Description

Sphinganine 1-phosphate belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Sphinganine 1-phosphate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Sphinganine 1-phosphate exists in all living species, ranging from bacteria to humans. Within humans, sphinganine 1-phosphate participates in a number of enzymatic reactions. In particular, sphinganine 1-phosphate can be biosynthesized from sphinganine; which is catalyzed by the enzyme sphingosine kinase 2. In addition, sphinganine 1-phosphate can be converted into sphinganine through its interaction with the enzyme sphingosine-1-phosphate phosphatase 2. In humans, sphinganine 1-phosphate is involved in the metabolic disorder called the fabry disease pathway. Outside of the human body, Sphinganine 1-phosphate has been detected, but not quantified in, several different foods, such as common buckwheats, half-highbush blueberries, purple mangosteens, garden cress, and highbush blueberries. This could make sphinganine 1-phosphate a potential biomarker for the consumption of these foods. Sphinganine-1-phosphate is found in Arabidopsis thaliana and Mus musculus. A sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.7290   -2.0216   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339   -1.1668   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    0.1838   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    1.1226   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    1.6188    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    2.5455    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    2.2741    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.1308    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.9333    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.6098   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    0.3649   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.5340   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    1.3618   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.4335   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.0002    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -1.7824    0.7977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1260   -3.1390    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -1.9021    0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9819   -2.4064   -1.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.9062    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   -1.5715    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562   -0.5279    0.5700 P   0  0  2  0  0  5  0  0  0  0  0  0
    8.0891    0.8940    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -0.9050   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605   -0.6723    2.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -3.0294   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.5165   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -2.0943   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -1.6374   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -1.0272    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -0.0895   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429    0.4985   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7072    0.5607   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    1.9682   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182    0.6853    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069    2.1304    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    3.5821    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8293    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    3.2455    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    2.2147   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    1.2909    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    0.1728    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.9281    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.1530    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.3354   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    1.4015   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.5153   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.1973   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.7697    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    2.4770   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.2111   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    2.4289   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.8091    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    0.6143   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -1.5074   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.0393    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -1.4745    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -3.1543    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -2.8591    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -3.1603   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.6521   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.5971    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -0.0165   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905   -1.8466   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853   -1.6216    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 24  1  0
 22 25  1  0
 22 23  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 24 64  1  0
 25 65  1  0
M  END

  Mrv1652307072022142D          

 25 24  0  0  1  0            999 V2000
  -15.9714    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2569    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5424    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8279    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1135    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3990    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6845    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9701    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2556    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5411    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3977    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2543    6.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    4.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5398    4.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    5.3322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    6.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    4.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    6.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1

> <INCHI_KEY>
YHEDRJPUIRMZMP-ZWKOTPCHSA-N

> <FORMULA>
C18H40NO5P

> <MOLECULAR_WEIGHT>
381.4877

> <EXACT_MASS>
381.264409907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31644452987584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3R)-2-amino-3-hydroxyoctadecyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.6368676849972195

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.547963394199049

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5211388030394741

> <JCHEM_PKA_STRONGEST_BASIC>
9.75027100017317

> <JCHEM_POLAR_SURFACE_AREA>
113.01000000000002

> <JCHEM_REFRACTIVITY>
101.80229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrosphingosine 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUL-20         0                                  
HETATM    1  C   UNK     0     -29.813   9.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -28.480   9.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.146   9.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.812   9.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.479   9.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.145   9.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.811   9.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.478   9.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.144   9.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.810   9.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.477   9.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.143   9.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.809   9.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.475   9.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.142   9.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.808   9.953   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.808  11.493   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.474   9.183   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.474   7.643   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -7.141   9.953   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.807   9.183   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -4.473   9.953   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -5.245  11.286   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.132   9.180   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.705  11.286   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   22   20                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphate	ChEBI
Dihydrosphingosine 1-phosphate	ChEBI
Dihydrosphingosine-1-phosphate	ChEBI
(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphoric acid	Generator
Dihydrosphingosine 1-phosphoric acid	Generator
Dihydrosphingosine-1-phosphoric acid	Generator
Sphinganine 1-phosphoric acid	Generator
2-Amino-3-hydroxyoctadecyl dihydrogen phosphate	HMDB

Chemical Formula

C₁₈H₄₀NO₅P

Average Mass

381.4877 Da

Monoisotopic Mass

381.26441 Da

IUPAC Name

{[(2S,3R)-2-amino-3-hydroxyoctadecyl]oxy}phosphonic acid

Traditional Name

dihydrosphingosine 1-phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O

InChI Identifier

InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1

InChI Key

YHEDRJPUIRMZMP-ZWKOTPCHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Arabidopsis thaliana	Plant	KNApSAcK
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid 1-phosphate (CHEBI:16893 )
Sphingoid base 1-phosphates (C01120 )
Sphingoid base 1-phosphates (LMSP01050002 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.8	ALOGPS
logP	3.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	101.8 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon