Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (50) Show 50 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001383

Secondary Accession Numbers

HMDB01383

Metabolite Identification

Common Name

Sphinganine 1-phosphate

Description

Sphinganine 1-phosphate, also known as DHS-1P, 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. Based on a literature review a significant number of articles have been published on Sphinganine 1-phosphate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001383
     RDKit          3D
Sphinganine 1-phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.6848    1.3315    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    1.2533    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554    0.1391   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -1.2549   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -2.1067    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -1.9703    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.0280    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.9405   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -1.0777   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    0.0424   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    1.3956   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    1.6394   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.4804   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.7408   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    1.6045   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.2452   -1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4084    0.1542   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.8144   -0.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2304   -2.1132   -1.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.6823    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.4640    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.6411    2.5125 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3927    1.3353    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.8036    3.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.6900    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    2.3763    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.6943    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.1725    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.4193   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    2.2054   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    0.4134   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    0.2667    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -1.7737   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.4891   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -3.2209    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -2.2622    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -2.8918    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -1.1534    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0544    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.9950    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.8942   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.0146    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -1.0884   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.0363   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -0.1058   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.0109   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.1807   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.6451   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.9387    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    2.6581   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    0.4835   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    2.2552   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.7756    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.0424    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.3227   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    1.9903   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.0272   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.3256   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.8196    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -1.9453   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.3561   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.5783    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.6769    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -1.4399    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    2.2193    4.0709 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  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  6
 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>
HMDB0001383

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0001383
     RDKit          3D
Sphinganine 1-phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.6848    1.3315    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    1.2533    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554    0.1391   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -1.2549   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -2.1067    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -1.9703    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.0280    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.9405   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -1.0777   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    0.0424   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    1.3956   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    1.6394   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.4804   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.7408   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    1.6045   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.2452   -1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4084    0.1542   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.8144   -0.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2304   -2.1132   -1.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.6823    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.4640    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.6411    2.5125 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3927    1.3353    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.8036    3.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.6900    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    2.3763    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.6943    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.1725    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.4193   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    2.2054   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    0.4134   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    0.2667    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -1.7737   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.4891   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -3.2209    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -2.2622    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -2.8918    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -1.1534    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0544    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.9950    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.8942   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.0146    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -1.0884   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.0363   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -0.1058   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.0109   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.1807   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.6451   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.9387    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    2.6581   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    0.4835   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    2.2552   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.7756    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.0424    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.3227   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    1.9903   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.0272   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.3256   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.8196    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -1.9453   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.3561   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.5783    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.6769    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -1.4399    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    2.2193    4.0709 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  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  6
 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

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

COMPND    HMDB0001383
HETATM    1  C1  UNL     1      -4.685   1.332   1.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.187   1.253   0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.055   0.139  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.694  -1.255  -0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.150  -2.107   0.692  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.846  -1.970   1.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.594  -2.028   0.574  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.430  -0.941  -0.411  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.108  -1.078  -1.185  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.978   0.042  -2.173  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.981   1.396  -1.549  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.124   1.639  -0.556  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.454   1.480  -1.266  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.539   1.741  -0.237  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.880   1.605  -0.894  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.133   0.245  -1.477  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.408   0.154  -2.066  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.050  -0.814  -0.411  1.00  0.00           C  
HETATM   19  N1  UNL     1       4.230  -2.113  -1.131  1.00  0.00           N  
HETATM   20  C18 UNL     1       5.125  -0.682   0.622  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.018   0.464   1.352  1.00  0.00           O  
HETATM   22  P1  UNL     1       6.203   0.641   2.513  1.00  0.00           P  
HETATM   23  O3  UNL     1       7.393   1.335   1.854  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.735  -0.804   3.167  1.00  0.00           O  
HETATM   25  O5  UNL     1       5.608   1.690   3.716  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.862   2.376   1.955  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.337   0.694   2.185  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.618   1.172   1.675  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.339   1.419  -0.619  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.802   2.205  -0.031  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.482   0.413  -1.304  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.019   0.267   0.375  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.778  -1.774  -0.524  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.304  -1.489  -1.387  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.149  -3.221   0.317  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.928  -2.262   1.556  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.779  -2.892   2.120  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.871  -1.153   2.109  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.505  -3.054   0.084  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.731  -1.995   1.317  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.231  -0.894  -1.119  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.292   0.015   0.178  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.255  -1.088  -0.482  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.089  -2.036  -1.743  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.066  -0.106  -2.769  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.859  -0.011  -2.873  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.861   2.181  -2.343  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.933   1.645  -1.037  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.018   0.939   0.286  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.018   2.658  -0.132  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.536   0.484  -1.704  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.549   2.255  -2.052  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.361   2.776   0.127  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.445   1.042   0.601  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.922   2.323  -1.790  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.652   1.990  -0.230  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.395   0.027  -2.302  1.00  0.00           H  
HETATM   58  H33 UNL     1       5.366   0.326  -3.044  1.00  0.00           H  
HETATM   59  H34 UNL     1       3.037  -0.820   0.032  1.00  0.00           H  
HETATM   60  H35 UNL     1       4.868  -1.945  -1.934  1.00  0.00           H  
HETATM   61  H36 UNL     1       3.291  -2.356  -1.503  1.00  0.00           H  
HETATM   62  H37 UNL     1       5.040  -1.578   1.289  1.00  0.00           H  
HETATM   63  H38 UNL     1       6.149  -0.677   0.152  1.00  0.00           H  
HETATM   64  H39 UNL     1       6.893  -1.440   2.441  1.00  0.00           H  
HETATM   65  H40 UNL     1       6.359   2.219   4.071  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   20   59
CONECT   19   60   61
CONECT   20   21   62   63
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   64
CONECT   25   65
END

HMDB0001383
     RDKit          3D
Sphinganine 1-phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.6848    1.3315    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    1.2533    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554    0.1391   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -1.2549   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -2.1067    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -1.9703    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -2.0280    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -0.9405   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -1.0777   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    0.0424   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    1.3956   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    1.6394   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.4804   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.7408   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    1.6045   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.2452   -1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4084    0.1542   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.8144   -0.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2304   -2.1132   -1.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.6823    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.4640    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.6411    2.5125 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3927    1.3353    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.8036    3.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.6900    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    2.3763    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.6943    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.1725    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.4193   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    2.2054   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    0.4134   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    0.2667    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -1.7737   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.4891   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -3.2209    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -2.2622    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -2.8918    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -1.1534    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0544    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -1.9950    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.8942   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.0146    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -1.0884   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.0363   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -0.1058   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.0109   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.1807   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.6451   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.9387    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    2.6581   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    0.4835   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    2.2552   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.7756    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.0424    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.3227   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    1.9903   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.0272   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.3256   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.8196    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -1.9453   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.3561   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.5783    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.6769    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -1.4399    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    2.2193    4.0709 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  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  6
 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R)-2-Amino-3-hydroxyoctadecyl dihydrogen phosphate	ChEBI
DHS-1P	ChEBI
DHS1p	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 Molecular Weight

381.4877

Monoisotopic Molecular Weight

381.264409907

IUPAC Name

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

Traditional Name

dihydrosphingosine 1-phosphate

CAS Registry Number

19794-97-9

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

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.464	31661259
DarkChem	[M-H]-	193.385	31661259
AllCCS	[M+H]+	203.341	32859911
AllCCS	[M-H]-	195.116	32859911
DeepCCS	[M+H]+	194.743	30932474
DeepCCS	[M-H]-	191.517	30932474
DeepCCS	[M-2H]-	225.864	30932474
DeepCCS	[M+Na]+	202.49	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	205.5	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	8.65 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1744 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.04 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	160.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1663.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	467.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	797.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1047.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	863.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	458.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	90.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	100.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphinganine 1-phosphate	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	3489.1	Standard polar	33892256
Sphinganine 1-phosphate	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	2779.3	Standard non polar	33892256
Sphinganine 1-phosphate	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	3086.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphinganine 1-phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O	2949.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,1TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2976.4	Semi standard non polar	33892256
Sphinganine 1-phosphate,1TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C	3003.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2989.0	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	2918.2	Standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C	4157.0	Standard polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	2999.8	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	2978.2	Standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C	4134.2	Standard polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3002.3	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2951.1	Standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4004.1	Standard polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3044.5	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	2979.1	Standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3798.2	Standard polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3131.8	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3036.8	Standard non polar	33892256
Sphinganine 1-phosphate,2TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	4201.4	Standard polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3024.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2951.1	Standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3766.2	Standard polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3046.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3000.1	Standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C	3531.9	Standard polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3157.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3070.8	Standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	3867.3	Standard polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3081.1	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3046.9	Standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3361.0	Standard polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3160.9	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3077.4	Standard non polar	33892256
Sphinganine 1-phosphate,3TMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3630.5	Standard polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3051.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3012.1	Standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	3107.3	Standard polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3208.0	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3061.1	Standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3366.2	Standard polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3206.4	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3110.3	Standard non polar	33892256
Sphinganine 1-phosphate,4TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3225.4	Standard polar	33892256
Sphinganine 1-phosphate,5TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3278.4	Semi standard non polar	33892256
Sphinganine 1-phosphate,5TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3071.3	Standard non polar	33892256
Sphinganine 1-phosphate,5TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3032.2	Standard polar	33892256
Sphinganine 1-phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O	3203.4	Semi standard non polar	33892256
Sphinganine 1-phosphate,1TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3209.3	Semi standard non polar	33892256
Sphinganine 1-phosphate,1TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3244.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3456.8	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3248.7	Standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4181.7	Standard polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3460.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	3342.2	Standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N[Si](C)(C)C(C)(C)C	4122.0	Standard polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3484.2	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3269.6	Standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4083.8	Standard polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3318.7	Standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3885.7	Standard polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3596.3	Semi standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.3	Standard non polar	33892256
Sphinganine 1-phosphate,2TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4185.4	Standard polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.1	Standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3815.3	Standard polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3725.1	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3462.4	Standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3664.3	Standard polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.6	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.8	Standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3893.5	Standard polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3757.6	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3466.2	Standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #4	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3568.7	Standard polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3870.7	Semi standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.2	Standard non polar	33892256
Sphinganine 1-phosphate,3TBDMS,isomer #5	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3733.1	Standard polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3964.8	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3549.5	Standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3426.3	Standard polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4114.9	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3635.9	Standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3558.0	Standard polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4131.4	Semi standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.7	Standard non polar	33892256
Sphinganine 1-phosphate,4TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3491.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.013 +/- 0.0005 uM	Adult (>18 years old)	Both	Normal	17085324	details
Blood	Detected and Quantified	0.097 +/- 0.015 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3512

PubChem Compound

644260

PDB ID

Not Available

ChEBI ID

16893

Food Biomarker Ontology

Not Available

VMH ID

SPH1P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Schick, Andreas; Kolter, Thomas; Giannis, Athanassios; Sandhoff, Konrad. Synthesis of phosphoramide analogs of sphinganine-1-phosphate. Tetrahedron (1996), 52(8), 2945-56.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Lipid phosphate phosphohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:: PPAP2C
Uniprot ID:: O43688
Molecular weight:: 32573.435

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

2. Lipid phosphate phosphohydrolase 1

General function:: Involved in catalytic activity
Specific function:: Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:: PPAP2A
Uniprot ID:: O14494
Molecular weight:: 32155.715

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

3. Lipid phosphate phosphohydrolase 3

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:: PPAP2B
Uniprot ID:: O14495
Molecular weight:: 35115.61

Reactions

Sphinganine 1-phosphate + Water → Sphinganine + Phosphate	details

Enzyme Details

4. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

5. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters

Showing metabocard for Sphinganine 1-phosphate (HMDB0001383)

MOL for HMDB0001383 (Sphinganine 1-phosphate)

3D MOL for HMDB0001383 (Sphinganine 1-phosphate)

3D SDF for HMDB0001383 (Sphinganine 1-phosphate)

3D-SDF for HMDB0001383 (Sphinganine 1-phosphate)

PDB for HMDB0001383 (Sphinganine 1-phosphate)

3D PDB for HMDB0001383 (Sphinganine 1-phosphate)

SMILES for HMDB0001383 (Sphinganine 1-phosphate)

INCHI for HMDB0001383 (Sphinganine 1-phosphate)

Structure for HMDB0001383 (Sphinganine 1-phosphate)

3D Structure for HMDB0001383 (Sphinganine 1-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions

Reactions