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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:32:18 UTC

Update Date

2021-09-24 09:32:18 UTC

HMDB ID

HMDB0304406

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-threo-sphinganine

Description

L-threo-sphinganine is also known as L-threo-dihydrosphingosine or L-threo-dhs. L-threo-sphinganine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). L-threo-sphinganine can be found in a number of food items such as white mustard, narrowleaf cattail, tea, and ucuhuba, which makes L-threo-sphinganine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304406
     RDKit          3D
L-threo-sphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    9.0081   -0.1414   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -0.0776    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6828   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.6276    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.2153    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.5219   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    0.9084   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.3268    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.8934    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.5292    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.7585    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.0121    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.2918    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    0.1773    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -0.1149    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    0.3415   -0.7096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4114   -1.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.0535   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5862    0.2786   -2.0376 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.8004    0.7327    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997    0.4263    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    0.8205   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   -0.1927   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -1.0156   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337    0.9655    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -0.6838    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    0.0197   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -1.7108   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.2793    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.4008    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -2.2735   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.3002    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6081   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.0723   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.5303   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.3719   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.0967    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    2.4780    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.4688    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.3683   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.8543    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.2303   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.8401    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.3775   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.2605    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.0969    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.4101    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.2121    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.3496   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.2474    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159    0.4797    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -1.1770    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.3941   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3432   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -1.1290   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769    1.1005   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -0.5293   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.3810   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    0.5153    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.8291    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958    1.2136    2.2180 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
M  CHG  1  19   1
M  END

  Mrv1533007131517152D          

 23 22  0  0  1  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0546    6.2388    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.8263    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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  1  0  0  0
 20 16  1  0  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
HMDB0304406

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]([NH3+])(CO)[C@]([H])(O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1

> <INCHI_KEY>
OTKJDMGTUTTYMP-QZTJIDSGSA-O

> <FORMULA>
C18H40NO2

> <MOLECULAR_WEIGHT>
302.522

> <EXACT_MASS>
302.305355952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65351388285218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-1,3-dihydroxyoctadecan-2-aminium

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
4.772594245333334

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.262227395125855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419876288941946

> <JCHEM_PKA_STRONGEST_BASIC>
9.287692505029561

> <JCHEM_POLAR_SURFACE_AREA>
68.10000000000001

> <JCHEM_REFRACTIVITY>
102.22219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-1,3-dihydroxyoctadecan-2-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304406
     RDKit          3D
L-threo-sphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    9.0081   -0.1414   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -0.0776    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6828   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.6276    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.2153    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.5219   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    0.9084   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.3268    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.8934    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.5292    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.7585    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.0121    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.2918    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    0.1773    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -0.1149    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    0.3415   -0.7096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4114   -1.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.0535   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5862    0.2786   -2.0376 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.8004    0.7327    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997    0.4263    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    0.8205   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   -0.1927   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -1.0156   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337    0.9655    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -0.6838    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    0.0197   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -1.7108   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.2793    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.4008    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -2.2735   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.3002    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6081   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.0723   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.5303   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.3719   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.0967    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    2.4780    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.4688    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.3683   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.8543    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.2303   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.8401    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.3775   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.2605    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.0969    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.4101    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.2121    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.3496   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.2474    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159    0.4797    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -1.1770    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.3941   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3432   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -1.1290   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769    1.1005   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -0.5293   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.3810   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    0.5153    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.8291    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958    1.2136    2.2180 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.500  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.835  11.646   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       6.503  10.106   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       3.835   8.566   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.502  10.876   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   18                                                       
CONECT   16   17   20                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   15   17   21   23                                             
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0304406
HETATM    1  C1  UNL     1       9.008  -0.141  -1.076  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.956  -0.078   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.658  -0.683  -0.518  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.607  -0.628   0.546  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.318  -1.215   0.059  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.744  -0.522  -1.132  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.434   0.908  -0.920  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.530   1.327   0.161  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.117   0.893   0.218  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.788  -0.529   0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.743  -0.758   0.431  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.304  -0.012   1.582  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.807  -0.292   1.662  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.441   0.177   0.387  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.945  -0.115   0.545  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.604   0.341  -0.710  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.977  -0.411  -1.761  1.00  0.00           O  
HETATM   18  C17 UNL     1      -7.081  -0.054  -0.691  1.00  0.00           C  
HETATM   19  N1  UNL     1      -7.586   0.279  -2.038  1.00  0.00           N1+
HETATM   20  C18 UNL     1      -7.800   0.733   0.342  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.400   0.426   1.618  1.00  0.00           O  
HETATM   22  H1  UNL     1       9.565   0.820  -1.051  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.471  -0.193  -2.046  1.00  0.00           H  
HETATM   24  H3  UNL     1       9.680  -1.016  -0.956  1.00  0.00           H  
HETATM   25  H4  UNL     1       7.734   0.966   0.257  1.00  0.00           H  
HETATM   26  H5  UNL     1       8.249  -0.684   0.892  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.336   0.020  -1.340  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.795  -1.711  -0.867  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.958  -1.279   1.391  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.465   0.401   0.929  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.548  -2.273  -0.264  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.547  -1.300   0.825  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.517  -0.608  -2.010  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.906  -1.072  -1.540  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.380   1.530  -0.814  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.997   1.372  -1.880  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.065   1.097   1.143  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.591   2.478   0.172  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.680   1.469   1.112  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.529   1.368  -0.637  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.191  -0.854   1.384  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.106  -1.230  -0.404  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.881  -1.840   0.497  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.080  -0.378  -0.558  1.00  0.00           H  
HETATM   45  H24 UNL     1      -0.857  -0.260   2.548  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.194   1.097   1.369  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.928  -1.410   1.712  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.224   0.212   2.533  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.050  -0.350  -0.492  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.264   1.247   0.272  1.00  0.00           H  
HETATM   51  H30 UNL     1      -5.216   0.480   1.454  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.118  -1.177   0.704  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.450   1.394  -0.951  1.00  0.00           H  
HETATM   54  H33 UNL     1      -5.226  -1.343  -1.623  1.00  0.00           H  
HETATM   55  H34 UNL     1      -7.236  -1.129  -0.540  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.077   1.100  -2.378  1.00  0.00           H  
HETATM   57  H36 UNL     1      -7.331  -0.529  -2.635  1.00  0.00           H  
HETATM   58  H37 UNL     1      -8.605   0.381  -1.949  1.00  0.00           H  
HETATM   59  H38 UNL     1      -8.903   0.515   0.255  1.00  0.00           H  
HETATM   60  H39 UNL     1      -7.647   1.829   0.213  1.00  0.00           H  
HETATM   61  H40 UNL     1      -7.496   1.214   2.218  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18   53
CONECT   17   54
CONECT   18   19   20   55
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   61
END

HMDB0304406
     RDKit          3D
L-threo-sphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    9.0081   -0.1414   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -0.0776    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6828   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.6276    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.2153    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.5219   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    0.9084   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.3268    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.8934    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.5292    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.7585    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.0121    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.2918    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    0.1773    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -0.1149    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    0.3415   -0.7096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4114   -1.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -0.0535   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5862    0.2786   -2.0376 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.8004    0.7327    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997    0.4263    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    0.8205   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708   -0.1927   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -1.0156   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337    0.9655    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -0.6838    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    0.0197   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -1.7108   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.2793    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.4008    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -2.2735   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.3002    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.6081   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.0723   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.5303   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.3719   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.0967    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    2.4780    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.4688    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.3683   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.8543    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.2303   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.8401    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.3775   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.2605    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.0969    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.4101    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.2121    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.3496   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.2474    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159    0.4797    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -1.1770    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.3941   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.3432   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -1.1290   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769    1.1005   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -0.5293   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.3810   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    0.5153    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.8291    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958    1.2136    2.2180 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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-threo-Dihydrosphingosine	MetaCyc
threo-L-Sphinganine	MetaCyc
L-threo-DHS	MetaCyc
L-threo-Dihydrosphingosine (C18)	MetaCyc
L-threo-Sphinganine (C18)	MetaCyc
Safingol	MetaCyc

Chemical Formula

C₁₈H₄₀NO₂

Average Molecular Weight

302.522

Monoisotopic Molecular Weight

302.305355952

IUPAC Name

(2R,3R)-1,3-dihydroxyoctadecan-2-aminium

Traditional Name

(2R,3R)-1,3-dihydroxyoctadecan-2-aminium

CAS Registry Number

Not Available

SMILES

[H][C@@]([NH3+])(CO)[C@]([H])(O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1

InChI Key

OTKJDMGTUTTYMP-QZTJIDSGSA-O

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
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304406)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

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	2.5	ALOGPS
logP	4.77	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	102.22 m³·mol⁻¹	ChemAxon
Polarizability	40.65 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
AllCCS	[M+H]+	188.871	32859911
AllCCS	[M+H-H2O]+	186.113	32859911
AllCCS	[M+Na]+	192.154	32859911
AllCCS	[M+NH4]+	191.422	32859911
AllCCS	[M-H]-	182.559	32859911
AllCCS	[M+Na-2H]-	183.489	32859911
AllCCS	[M+HCOO]-	184.67	32859911
DeepCCS	[M+H]+	165.055	30932474
DeepCCS	[M-H]-	162.656	30932474
DeepCCS	[M-2H]-	196.496	30932474
DeepCCS	[M+Na]+	171.159	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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

FDB030974

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90658247

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for L-threo-sphinganine (HMDB0304406)

MOL for HMDB0304406 (L-threo-sphinganine)

3D MOL for HMDB0304406 (L-threo-sphinganine)

3D SDF for HMDB0304406 (L-threo-sphinganine)

3D-SDF for HMDB0304406 (L-threo-sphinganine)

PDB for HMDB0304406 (L-threo-sphinganine)

3D PDB for HMDB0304406 (L-threo-sphinganine)

SMILES for HMDB0304406 (L-threo-sphinganine)

INCHI for HMDB0304406 (L-threo-sphinganine)

Structure for HMDB0304406 (L-threo-sphinganine)

3D Structure for HMDB0304406 (L-threo-sphinganine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices