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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:50:37 UTC

Update Date

2021-09-24 07:50:37 UTC

HMDB ID

HMDB0304183

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-hydroxysphinganine

Description

4-hydroxysphinganine is a member of the class of compounds known as 1,3-aminoalcohols. 1,3-aminoalcohols are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. 4-hydroxysphinganine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxysphinganine can be found in a number of food items such as fenugreek, citrus, chestnut, and boysenberry, which makes 4-hydroxysphinganine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304183
     RDKit          3D
4-hydroxysphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.1300    2.5364    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    1.2831    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    0.6814   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.3242    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.2501    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -1.4957   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -2.0985   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1655   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.8192   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.2131   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.0491   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.0073   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.5324   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -1.0856   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.1416    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.4045    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9489   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    1.8212   -0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.6544    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.3629    1.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369    0.6547    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.0284    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    3.4209    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.4978    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    2.7616    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    1.5511   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.5213    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.3236   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -0.2552   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1338    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -0.5071    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.4678   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.4516    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.2746   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.2759    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.0771   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -2.3306    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.2451   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.8060   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.7653   -2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.1476   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.9607   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.6918   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.5611    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4519    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.8480   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.3513   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.3518   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.2678   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0344   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.4855   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -0.7722    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.3707    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.4213   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    2.5107   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    2.4205    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.1244    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    3.3665    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    1.2613    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    0.0455    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -1.0056    0.2441 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

  Mrv1533004191519032D          

 22 21  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(O)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

> <INCHI_KEY>
AERBNCYCJBRYDG-UHFFFAOYSA-N

> <FORMULA>
C18H39NO3

> <MOLECULAR_WEIGHT>
317.514

> <EXACT_MASS>
317.29299412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.239562932792275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminooctadecane-1,3,4-triol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.6976906383333326

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.815152200058375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447718983386185

> <JCHEM_PKA_STRONGEST_BASIC>
8.908333300303687

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
92.2909

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminooctadecane-1,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304183
     RDKit          3D
4-hydroxysphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.1300    2.5364    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    1.2831    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    0.6814   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.3242    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.2501    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -1.4957   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -2.0985   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1655   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.8192   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.2131   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.0491   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.0073   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.5324   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -1.0856   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.1416    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.4045    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9489   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    1.8212   -0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.6544    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.3629    1.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369    0.6547    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.0284    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    3.4209    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.4978    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    2.7616    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    1.5511   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.5213    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.3236   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -0.2552   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1338    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -0.5071    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.4678   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.4516    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.2746   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.2759    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.0771   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -2.3306    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.2451   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.8060   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.7653   -2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.1476   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.9607   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.6918   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.5611    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4519    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.8480   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.3513   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.3518   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.2678   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0344   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.4855   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -0.7722    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.3707    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.4213   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    2.5107   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    2.4205    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.1244    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    3.3665    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    1.2613    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    0.0455    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -1.0056    0.2441 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      38.485  12.979   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      41.153  11.439   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0304183
HETATM    1  C1  UNL     1       7.130   2.536   1.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.293   1.283   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.982   0.681  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.076   0.324   1.094  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.777  -0.250   0.591  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.056  -1.496  -0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.756  -2.098  -0.673  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.996  -1.165  -1.543  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.722  -1.819  -2.018  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.181  -2.213  -0.902  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.606  -1.049  -0.045  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.346  -0.007  -0.836  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.593  -0.532  -1.475  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.615  -1.086  -0.557  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.155  -0.142   0.458  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.258   0.404   1.333  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.951   0.949  -0.212  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.047   1.821  -0.828  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.933   1.654   0.670  1.00  0.00           C  
HETATM   20  N1  UNL     1      -5.258   2.363   1.709  1.00  0.00           N  
HETATM   21  C18 UNL     1      -6.937   0.655   1.200  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.573  -0.028   0.186  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.923   3.421   0.575  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.423   2.498   2.052  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.134   2.762   1.686  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.850   1.551  -0.501  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.881   0.521   0.956  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.499   1.324  -0.784  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.294  -0.255  -0.574  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.925   1.134   1.835  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.559  -0.507   1.690  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.257   0.468  -0.087  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.085  -0.452   1.443  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.691  -1.275  -1.105  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.572  -2.276   0.395  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.930  -3.077  -1.168  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.144  -2.331   0.231  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.662  -0.245  -0.992  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.600  -0.806  -2.386  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.962  -2.765  -2.586  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.264  -1.148  -2.755  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.313  -2.961  -0.257  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.114  -2.692  -1.293  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.252  -0.561   0.453  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.264  -1.452   0.748  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.554   0.848  -0.207  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.676   0.351  -1.651  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.345  -1.352  -2.216  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.023   0.268  -2.113  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.242  -2.034  -0.054  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.465  -1.486  -1.194  1.00  0.00           H  
HETATM   52  H30 UNL     1      -4.858  -0.772   1.108  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.205   1.371   1.372  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.493   0.421  -1.063  1.00  0.00           H  
HETATM   55  H33 UNL     1      -4.589   2.511  -1.294  1.00  0.00           H  
HETATM   56  H34 UNL     1      -6.438   2.421   0.026  1.00  0.00           H  
HETATM   57  H35 UNL     1      -5.538   2.124   2.669  1.00  0.00           H  
HETATM   58  H36 UNL     1      -5.103   3.367   1.525  1.00  0.00           H  
HETATM   59  H37 UNL     1      -7.720   1.261   1.720  1.00  0.00           H  
HETATM   60  H38 UNL     1      -6.470   0.046   1.974  1.00  0.00           H  
HETATM   61  H39 UNL     1      -7.462  -1.006   0.244  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   17   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   21   56
CONECT   20   57   58
CONECT   21   22   59   60
CONECT   22   61
END

HMDB0304183
     RDKit          3D
4-hydroxysphinganine
 61 60  0  0  0  0  0  0  0  0999 V2000
    7.1300    2.5364    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    1.2831    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    0.6814   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.3242    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.2501    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -1.4957   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -2.0985   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1655   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.8192   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.2131   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.0491   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.0073   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.5324   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -1.0856   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.1416    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.4045    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.9489   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    1.8212   -0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.6544    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.3629    1.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369    0.6547    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.0284    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    3.4209    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.4978    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    2.7616    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    1.5511   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.5213    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.3236   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -0.2552   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1338    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -0.5071    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.4678   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.4516    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.2746   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.2759    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.0771   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -2.3306    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.2451   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.8060   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.7653   -2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.1476   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.9607   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.6918   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.5611    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4519    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.8480   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.3513   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.3518   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.2678   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0344   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.4855   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -0.7722    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.3707    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.4213   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    2.5107   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    2.4205    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.1244    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    3.3665    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    1.2613    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    0.0455    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -1.0056    0.2441 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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₉NO₃

Average Molecular Weight

317.514

Monoisotopic Molecular Weight

317.29299412

IUPAC Name

2-aminooctadecane-1,3,4-triol

Traditional Name

2-aminooctadecane-1,3,4-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(O)C(N)CO

InChI Identifier

InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

InChI Key

AERBNCYCJBRYDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-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 C3 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,3-aminoalcohols

Alternative Parents

Substituents

1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Polyol
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

a sphingoid base (PHYTOSPINGOSINE )

Ontology

Not Available

Exogenous (HMDB: HMDB0304183)

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	3.96	ALOGPS
logP	3.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	41.24 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]+	191.265	32859911
AllCCS	[M+H-H2O]+	188.55	32859911
AllCCS	[M+Na]+	194.494	32859911
AllCCS	[M+NH4]+	193.774	32859911
AllCCS	[M-H]-	183.948	32859911
AllCCS	[M+Na-2H]-	184.934	32859911
AllCCS	[M+HCOO]-	186.177	32859911
DeepCCS	[M+H]+	184.729	30932474
DeepCCS	[M-H]-	181.675	30932474
DeepCCS	[M-2H]-	216.86	30932474
DeepCCS	[M+Na]+	193.15	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxysphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2712.9	Semi standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2766.4	Standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2620.7	Standard polar	33892256
4-hydroxysphinganine,4TMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2877.6	Semi standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2810.6	Standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2762.2	Standard polar	33892256
4-hydroxysphinganine,4TMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2918.4	Semi standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2830.5	Standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2806.5	Standard polar	33892256
4-hydroxysphinganine,4TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2893.4	Semi standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2825.4	Standard non polar	33892256
4-hydroxysphinganine,4TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2797.9	Standard polar	33892256
4-hydroxysphinganine,5TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2935.3	Semi standard non polar	33892256
4-hydroxysphinganine,5TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2830.9	Standard non polar	33892256
4-hydroxysphinganine,5TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2588.6	Standard polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3519.0	Semi standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3398.8	Standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3034.2	Standard polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3787.2	Semi standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.4	Standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.3	Standard polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3809.4	Semi standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.5	Standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.1	Standard polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3770.5	Semi standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.8	Standard non polar	33892256
4-hydroxysphinganine,4TBDMS,isomer #4	CCCCCCCCCCCCCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.4	Standard polar	33892256
4-hydroxysphinganine,5TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.0	Semi standard non polar	33892256
4-hydroxysphinganine,5TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.3	Standard non polar	33892256
4-hydroxysphinganine,5TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 10V, Positive-QTOF	splash10-0uxr-1029000000-ea1bda2942fae8bd2702	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 20V, Positive-QTOF	splash10-03dl-9121000000-2129e51070f3b81c5867	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 40V, Positive-QTOF	splash10-0006-9520000000-975579e1895dae341771	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 10V, Negative-QTOF	splash10-014i-2097000000-6befbfdea8a20bca5152	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 20V, Negative-QTOF	splash10-0btc-9060000000-308d2150a187f89ecebb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 40V, Negative-QTOF	splash10-052f-9120000000-3b20face1150a4955212	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 10V, Positive-QTOF	splash10-014i-1019000000-26196b628e17c88ea638	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 20V, Positive-QTOF	splash10-0oe9-9213000000-5f6cd722333d7c1a67c9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 40V, Positive-QTOF	splash10-0a4l-9000000000-3437c3c312be32bb7b48	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 10V, Negative-QTOF	splash10-0aor-9068000000-c37e17154419929bee3f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 20V, Negative-QTOF	splash10-0a4i-9030000000-cdc5e6d052ee34b2e255	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxysphinganine 40V, Negative-QTOF	splash10-0a4i-9000000000-66ac829f0e4f1eba51d7	2021-10-21	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

FDB030507

KNApSAcK ID

Not Available

Chemspider ID

217614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

248575

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 4-hydroxysphinganine (HMDB0304183)

MOL for HMDB0304183 (4-hydroxysphinganine)

3D MOL for HMDB0304183 (4-hydroxysphinganine)

3D SDF for HMDB0304183 (4-hydroxysphinganine)

3D-SDF for HMDB0304183 (4-hydroxysphinganine)

PDB for HMDB0304183 (4-hydroxysphinganine)

3D PDB for HMDB0304183 (4-hydroxysphinganine)

SMILES for HMDB0304183 (4-hydroxysphinganine)

INCHI for HMDB0304183 (4-hydroxysphinganine)

Structure for HMDB0304183 (4-hydroxysphinganine)

3D Structure for HMDB0304183 (4-hydroxysphinganine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra