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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-28 06:08:55 UTC

Update Date

2021-08-28 06:08:56 UTC

HMDB ID

HMDB0242181

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexadecasphingosine

Description

Hexadecasphingosine, also known as C16 sphingosine or sphingosine D16:1, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Thus, hexadecasphingosine is considered to be a sphingoid base. Hexadecasphingosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Hexadecasphingosine.

Structure

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

HMDB0242181
     RDKit          3D
Hexadecasphingosine
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.8872    0.0488    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -1.3404    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.2666    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3436   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.2021   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3516   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.5069   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.0610   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.2464   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.0579   -2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0289   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.4278   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.1456    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.4520    0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2546    0.1126    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.0066    2.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5925    0.7250    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -1.4716    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -1.6348    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.5865    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.0136    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    0.5751    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -1.7225    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.0048    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.9389    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.2727    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.6770   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -0.7711   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.5092   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.1841   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4190   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    1.3170   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.4950   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2117   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    2.0672   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.4169   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.6328   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.0004   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -0.5175   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.1525   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.2933   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.9778   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2199   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.3676    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.5420    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388    0.7891   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.2544    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4614    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7347    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.7322    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.1204    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020   -1.5634    1.8346 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
M  END


  Mrv1652308282100462D          

 23 22  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  6  0  0  0
 18 14  1  0  0  0  0
 16 19  1  1  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242181

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1

> <INCHI_KEY>
BTUSGZZCQZACPT-YYZTVXDQSA-N

> <FORMULA>
C16H33NO2

> <MOLECULAR_WEIGHT>
271.445

> <EXACT_MASS>
271.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95907074028708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4E)-2-aminohexadec-4-ene-1,3-diol

> <JCHEM_LOGP>
3.677442718666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.19039459699287

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669914

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
82.69

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
C16 sphingosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242181
     RDKit          3D
Hexadecasphingosine
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.8872    0.0488    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -1.3404    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.2666    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3436   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.2021   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3516   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.5069   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.0610   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.2464   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.0579   -2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0289   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.4278   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.1456    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.4520    0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2546    0.1126    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.0066    2.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5925    0.7250    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -1.4716    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -1.6348    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.5865    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.0136    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    0.5751    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -1.7225    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.0048    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.9389    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.2727    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.6770   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -0.7711   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.5092   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.1841   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4190   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    1.3170   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.4950   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2117   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    2.0672   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.4169   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.6328   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.0004   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -0.5175   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.1525   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.2933   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.9778   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2199   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.3676    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.5420    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388    0.7891   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.2544    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4614    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7347    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.7322    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.1204    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020   -1.5634    1.8346 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      22.577   8.415   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      25.244   9.955   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      21.243   7.645   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      22.577   3.795   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      25.244   6.875   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      22.577   6.875   0.000  0.00  0.00           H+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   20                                                  
CONECT   13   12   16   21                                                  
CONECT   14   15   18                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   13   15   19   23                                             
CONECT   17   15                                                            
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0242181
HETATM    1  C1  UNL     1       5.887   0.049   2.232  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.620  -1.340   1.694  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.470  -1.267   0.698  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.855  -0.344  -0.424  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.794  -0.202  -1.467  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.546   0.352  -0.830  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.459   0.507  -1.886  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.237   1.061  -1.203  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.862   1.246  -2.190  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.229  -0.058  -2.829  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.680  -1.029  -1.756  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.857  -0.428  -1.074  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.895  -0.146   0.223  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.129   0.452   0.781  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.255   0.113   0.024  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.392   0.007   2.191  1.00  0.00           C  
HETATM   17  N1  UNL     1      -5.592   0.725   2.639  1.00  0.00           N  
HETATM   18  C16 UNL     1      -4.745  -1.472   2.238  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.835  -1.635   1.363  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.472   0.586   1.456  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.503  -0.014   3.170  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.962   0.575   2.525  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.534  -1.723   1.220  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.312  -2.005   2.551  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.549  -0.939   1.227  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.295  -2.273   0.265  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.054   0.677  -0.013  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.786  -0.771  -0.880  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.163   0.509  -2.231  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.527  -1.184  -1.927  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.142  -0.419  -0.124  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.749   1.317  -0.336  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.227  -0.495  -2.293  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.865   1.212  -2.638  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.452   2.067  -0.740  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.067   0.417  -0.341  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.752   1.633  -1.642  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.531   2.000  -2.942  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.420  -0.518  -3.427  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.057   0.152  -3.548  1.00  0.00           H  
HETATM   41  H22 UNL     1      -0.866  -1.293  -1.080  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.033  -1.978  -2.245  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.723  -0.220  -1.709  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.019  -0.368   0.811  1.00  0.00           H  
HETATM   45  H26 UNL     1      -4.052   1.542   0.768  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.439   0.789  -0.674  1.00  0.00           H  
HETATM   47  H28 UNL     1      -3.573   0.254   2.874  1.00  0.00           H  
HETATM   48  H29 UNL     1      -6.338   0.461   1.952  1.00  0.00           H  
HETATM   49  H30 UNL     1      -5.389   1.735   2.483  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.126  -1.732   3.246  1.00  0.00           H  
HETATM   51  H32 UNL     1      -3.903  -2.120   1.980  1.00  0.00           H  
HETATM   52  H33 UNL     1      -6.702  -1.563   1.835  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   18   47
CONECT   17   48   49
CONECT   18   19   50   51
CONECT   19   52
END

HMDB0242181
     RDKit          3D
Hexadecasphingosine
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.8872    0.0488    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -1.3404    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.2666    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3436   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.2021   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3516   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.5069   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.0610   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.2464   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.0579   -2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.0289   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.4278   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.1456    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.4520    0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2546    0.1126    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.0066    2.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5925    0.7250    2.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -1.4716    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -1.6348    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.5865    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.0136    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    0.5751    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -1.7225    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.0048    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.9389    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.2727    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.6770   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -0.7711   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    0.5092   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.1841   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4190   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    1.3170   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.4950   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2117   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    2.0672   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.4169   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.6328   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.0004   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -0.5175   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.1525   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.2933   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.9778   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2199   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.3676    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.5420    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388    0.7891   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.2544    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4614    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.7347    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.7322    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.1204    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020   -1.5634    1.8346 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C16 Sphingosine	ChEBI
Sphingosine D16:1	ChEBI

Chemical Formula

C₁₆H₃₃NO₂

Average Molecular Weight

271.445

Monoisotopic Molecular Weight

271.251129307

IUPAC Name

(2S,3R,4E)-2-aminohexadec-4-ene-1,3-diol

Traditional Name

C16 sphingosine

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO

InChI Identifier

InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1

InChI Key

BTUSGZZCQZACPT-YYZTVXDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid (CHEBI:71052 )
aminodiol (CHEBI:71052 )
Sphingoid base homologs and variants (LMSP01040008 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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
logP	3.68	ChemAxon
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	82.69 m³·mol⁻¹	ChemAxon
Polarizability	34.96 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
DeepCCS	[M+H]+	181.697	30932474
DeepCCS	[M-H]-	178.244	30932474
DeepCCS	[M-2H]-	214.136	30932474
DeepCCS	[M+Na]+	190.427	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	174.8	32859911
AllCCS	[M+HCOO]-	176.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexadecasphingosine	[H]\C(CCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO	2973.9	Standard polar	33892256
Hexadecasphingosine	[H]\C(CCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO	2205.0	Standard non polar	33892256
Hexadecasphingosine	[H]\C(CCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO	2289.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexadecasphingosine,3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2332.8	Semi standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2394.6	Standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C	2340.5	Standard polar	33892256
Hexadecasphingosine,3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2508.9	Semi standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2428.6	Standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2439.8	Standard polar	33892256
Hexadecasphingosine,3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2510.2	Semi standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2474.5	Standard non polar	33892256
Hexadecasphingosine,3TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2626.2	Standard polar	33892256
Hexadecasphingosine,4TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2553.3	Semi standard non polar	33892256
Hexadecasphingosine,4TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2494.1	Standard non polar	33892256
Hexadecasphingosine,4TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2254.0	Standard polar	33892256
Hexadecasphingosine,3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3009.2	Semi standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2914.8	Standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2662.9	Standard polar	33892256
Hexadecasphingosine,3TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.9	Semi standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.1	Standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.6	Standard polar	33892256
Hexadecasphingosine,3TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3149.5	Semi standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.2	Standard non polar	33892256
Hexadecasphingosine,3TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.0	Standard polar	33892256
Hexadecasphingosine,4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.6	Semi standard non polar	33892256
Hexadecasphingosine,4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.2	Standard non polar	33892256
Hexadecasphingosine,4TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2642.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecasphingosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9130000000-2cb82084cfe4d5199a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecasphingosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 10V, Positive-QTOF	splash10-0uk9-1090000000-84ce8fd83ff1def6a013	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 20V, Positive-QTOF	splash10-0w99-6390000000-8fb6984ba0180f39894a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 40V, Positive-QTOF	splash10-0abc-9000000000-dee5c82f830fe619d985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 10V, Negative-QTOF	splash10-00di-0090000000-aec3258d63bf12348c00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 20V, Negative-QTOF	splash10-0a4i-4090000000-02287ba7a4dbe5c957ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecasphingosine 40V, Negative-QTOF	splash10-0a4i-9220000000-cfa7744de41edaf2dedd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14767871

PDB ID

Not Available

ChEBI ID

71052

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Hexadecasphingosine (HMDB0242181)

MOL for HMDB0242181 (Hexadecasphingosine)

3D MOL for HMDB0242181 (Hexadecasphingosine)

3D SDF for HMDB0242181 (Hexadecasphingosine)

3D-SDF for HMDB0242181 (Hexadecasphingosine)

PDB for HMDB0242181 (Hexadecasphingosine)

3D PDB for HMDB0242181 (Hexadecasphingosine)

SMILES for HMDB0242181 (Hexadecasphingosine)

INCHI for HMDB0242181 (Hexadecasphingosine)

Structure for HMDB0242181 (Hexadecasphingosine)

3D Structure for HMDB0242181 (Hexadecasphingosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra