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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:10:03 UTC

Update Date

2021-09-24 10:10:03 UTC

HMDB ID

HMDB0304489

Secondary Accession Numbers

None

Metabolite Identification

Common Name

sphinganine (C20)

Description

(1,3-dihydroxyicosan-2-yl)azanylidene belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on (1,3-dihydroxyicosan-2-yl)azanylidene.

Structure

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

HMDB0304489
     RDKit          3D
sphinganine (C20)
 64 63  0  0  0  0  0  0  0  0999 V2000
    6.1628   -0.3044   -2.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -0.4695   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.7049   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.9681   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.2188    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.0132    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    0.2571    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.4439    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.7149    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.9145    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.2766    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.5232    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.2759    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.9230    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.6915    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.4301    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    0.8210   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -0.2574   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -1.3582   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    0.1278   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.9763   -3.1849 N   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0598    0.5116   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    1.5768   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.3258   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.3721   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.0325   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.3890   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.5239   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    1.6279   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    0.4848   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    1.2437   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.8202    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -1.1578    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.3790    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -0.9613    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.7711    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.1676    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -0.5940    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.4141    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.3294    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.1365    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.6493    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.7471    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    1.1917    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.0658    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5295    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7730    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.3409    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2486    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.5200    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.0408    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7699    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -0.4365    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.6735    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    1.3128    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2262   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.6803   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581    1.2203    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -0.6426   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -1.7631   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388    0.9760   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390    0.9153   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.3291   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    2.0472   -0.7165 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
M  CHG  1  21   1
M  RAD  1  21   2
M  END


  Mrv1533005141521462D          

 23 22  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  21   1
M  RAD  1  21   2
M  END
> <DATABASE_ID>
HMDB0304489

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)C([N+])CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18H2,1H3/q+1

> <INCHI_KEY>
MWKBYGDQDKMPOT-UHFFFAOYSA-N

> <FORMULA>
C20H41NO2

> <MOLECULAR_WEIGHT>
327.552

> <EXACT_MASS>
327.313180984

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.156487234824205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,3-dihydroxyicosan-2-yl)azaniumyl

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.7694448811240555

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.73315528077448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898704890016578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4522874823171543

> <JCHEM_POLAR_SURFACE_AREA>
63.519999999999996

> <JCHEM_REFRACTIVITY>
98.60929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,3-dihydroxyicosan-2-yl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304489
     RDKit          3D
sphinganine (C20)
 64 63  0  0  0  0  0  0  0  0999 V2000
    6.1628   -0.3044   -2.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -0.4695   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.7049   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.9681   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.2188    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.0132    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    0.2571    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.4439    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.7149    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.9145    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.2766    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.5232    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.2759    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.9230    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.6915    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.4301    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    0.8210   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -0.2574   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -1.3582   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    0.1278   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.9763   -3.1849 N   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0598    0.5116   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    1.5768   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.3258   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.3721   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.0325   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.3890   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.5239   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    1.6279   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    0.4848   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    1.2437   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.8202    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -1.1578    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.3790    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -0.9613    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.7711    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.1676    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -0.5940    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.4141    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.3294    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.1365    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.6493    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.7471    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    1.1917    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.0658    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5295    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7730    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.3409    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2486    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.5200    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.0408    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7699    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -0.4365    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.6735    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    1.3128    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2262   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.6803   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581    1.2203    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -0.6426   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -1.7631   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388    0.9760   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390    0.9153   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.3291   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    2.0472   -0.7165 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
M  CHG  1  21   1
M  RAD  1  21   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      42.129  10.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      43.463  14.313   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0304489
HETATM    1  C1  UNL     1       6.163  -0.304  -2.950  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.325  -0.469  -2.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.510   0.705  -1.092  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.302   0.968  -0.224  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.012  -0.219   0.635  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.812  -0.013   1.530  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.555   0.257   0.734  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.431   0.444   1.766  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.159   0.715   1.037  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.024   0.915   2.005  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.228  -0.277   2.879  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.569  -1.523   2.110  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.823  -1.276   1.285  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.958  -0.923   2.196  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.254  -0.691   1.392  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.024   0.430   0.454  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.217   0.821  -0.362  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.713  -0.257  -1.218  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.126  -1.358  -0.489  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.715   0.128  -2.260  1.00  0.00           C  
HETATM   21  N1  UNL     1      -6.915  -0.976  -3.185  1.00  0.00           N1+
HETATM   22  C20 UNL     1      -8.060   0.512  -1.731  1.00  0.00           C  
HETATM   23  O2  UNL     1      -7.993   1.577  -0.820  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.991  -1.326  -3.401  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.413   0.372  -3.777  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.224  -0.033  -2.466  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.281  -1.389  -1.403  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.237  -0.524  -2.645  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.724   1.628  -1.700  1.00  0.00           H  
HETATM   30  H7  UNL     1       8.416   0.485  -0.468  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.465   1.244  -0.895  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.560   1.820   0.437  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.881  -1.158   0.050  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.888  -0.379   1.297  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.651  -0.961   2.083  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.015   0.771   2.275  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.586   1.168   0.137  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.322  -0.594   0.064  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.362  -0.414   2.432  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.674   1.329   2.379  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.872  -0.136   0.378  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.209   1.649   0.421  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.318   1.747   2.693  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.865   1.192   1.398  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.019  -0.066   3.650  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.671  -0.530   3.500  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.251  -1.773   1.425  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.742  -2.341   2.828  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.101  -2.249   0.782  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.553  -0.520   0.546  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.805   0.041   2.727  1.00  0.00           H  
HETATM   52  H29 UNL     1      -3.158  -1.770   2.852  1.00  0.00           H  
HETATM   53  H30 UNL     1      -5.062  -0.436   2.079  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.495  -1.673   0.927  1.00  0.00           H  
HETATM   55  H32 UNL     1      -3.698   1.313   1.092  1.00  0.00           H  
HETATM   56  H33 UNL     1      -3.185   0.226  -0.267  1.00  0.00           H  
HETATM   57  H34 UNL     1      -4.836   1.680  -1.007  1.00  0.00           H  
HETATM   58  H35 UNL     1      -5.958   1.220   0.372  1.00  0.00           H  
HETATM   59  H36 UNL     1      -4.815  -0.643  -1.801  1.00  0.00           H  
HETATM   60  H37 UNL     1      -6.958  -1.763  -0.809  1.00  0.00           H  
HETATM   61  H38 UNL     1      -6.339   0.976  -2.870  1.00  0.00           H  
HETATM   62  H39 UNL     1      -8.639   0.915  -2.597  1.00  0.00           H  
HETATM   63  H40 UNL     1      -8.647  -0.329  -1.340  1.00  0.00           H  
HETATM   64  H41 UNL     1      -8.831   2.047  -0.716  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   20   59
CONECT   19   60
CONECT   20   21   22   61
CONECT   22   23   62   63
CONECT   23   64
END

HMDB0304489
     RDKit          3D
sphinganine (C20)
 64 63  0  0  0  0  0  0  0  0999 V2000
    6.1628   -0.3044   -2.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -0.4695   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.7049   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.9681   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.2188    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.0132    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    0.2571    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.4439    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.7149    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.9145    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.2766    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.5232    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.2759    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.9230    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.6915    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.4301    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    0.8210   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -0.2574   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -1.3582   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    0.1278   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.9763   -3.1849 N   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0598    0.5116   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    1.5768   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.3258   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128    0.3721   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.0325   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.3890   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.5239   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    1.6279   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    0.4848   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    1.2437   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.8202    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -1.1578    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.3790    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -0.9613    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.7711    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.1676    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -0.5940    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.4141    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.3294    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.1365    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.6493    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.7471    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    1.1917    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.0658    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5295    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7730    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -2.3409    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2486    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.5200    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.0408    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7699    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -0.4365    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.6735    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    1.3128    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2262   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.6803   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581    1.2203    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -0.6426   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -1.7631   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388    0.9760   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390    0.9153   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.3291   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    2.0472   -0.7165 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
M  CHG  1  21   1
M  RAD  1  21   2
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₄₁NO₂

Average Molecular Weight

327.552

Monoisotopic Molecular Weight

327.313180984

IUPAC Name

(1,3-dihydroxyicosan-2-yl)azaniumyl

Traditional Name

(1,3-dihydroxyicosan-2-yl)ammonio

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)C([N+])CO

InChI Identifier

InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18H2,1H3/q+1

InChI Key

MWKBYGDQDKMPOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304489)

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	3.36	ALOGPS
logP	4.77	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	98.61 m³·mol⁻¹	ChemAxon
Polarizability	44.16 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]+	198.481	32859911
AllCCS	[M+H-H2O]+	195.938	32859911
AllCCS	[M+Na]+	201.504	32859911
AllCCS	[M+NH4]+	200.831	32859911
AllCCS	[M-H]-	186.517	32859911
AllCCS	[M+Na-2H]-	187.483	32859911
AllCCS	[M+HCOO]-	188.712	32859911
DeepCCS	[M+H]+	182.933	30932474
DeepCCS	[M-H]-	179.481	30932474
DeepCCS	[M-2H]-	215.002	30932474
DeepCCS	[M+Na]+	191.293	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.1822 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2928.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	228.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	866.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	792.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	150.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1984.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	610.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1788.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	671.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	532.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sphinganine (C20),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO	2632.0	Semi standard non polar	33892256
sphinganine (C20),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO	2608.7	Standard non polar	33892256
sphinganine (C20),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO	3096.5	Standard polar	33892256
sphinganine (C20),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C	2650.4	Semi standard non polar	33892256
sphinganine (C20),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C	2609.4	Standard non polar	33892256
sphinganine (C20),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C	3098.8	Standard polar	33892256
sphinganine (C20),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C	2685.1	Semi standard non polar	33892256
sphinganine (C20),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C	2736.3	Standard non polar	33892256
sphinganine (C20),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C([N+])CO[Si](C)(C)C	2813.8	Standard polar	33892256
sphinganine (C20),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO	2865.5	Semi standard non polar	33892256
sphinganine (C20),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO	2791.1	Standard non polar	33892256
sphinganine (C20),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO	3164.8	Standard polar	33892256
sphinganine (C20),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C	2871.2	Semi standard non polar	33892256
sphinganine (C20),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C	2799.6	Standard non polar	33892256
sphinganine (C20),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)C([N+])CO[Si](C)(C)C(C)(C)C	3175.6	Standard polar	33892256
sphinganine (C20),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C	3158.5	Semi standard non polar	33892256
sphinganine (C20),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C	3105.0	Standard non polar	33892256
sphinganine (C20),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C([N+])CO[Si](C)(C)C(C)(C)C	2971.0	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 - sphinganine (C20) 10V, Positive-QTOF	splash10-01t9-0009000000-f03dca432702c3bf5fd7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sphinganine (C20) 20V, Positive-QTOF	splash10-03di-5389000000-fa9b00ec9e320ea0b4d8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sphinganine (C20) 40V, Positive-QTOF	splash10-052f-9220000000-193b896768d93f7600a6	2019-02-22	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

FDB031182

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

Not Available

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 sphinganine (C20) (HMDB0304489)

MOL for HMDB0304489 (sphinganine (C20))

3D MOL for HMDB0304489 (sphinganine (C20))

3D SDF for HMDB0304489 (sphinganine (C20))

3D-SDF for HMDB0304489 (sphinganine (C20))

PDB for HMDB0304489 (sphinganine (C20))

3D PDB for HMDB0304489 (sphinganine (C20))

SMILES for HMDB0304489 (sphinganine (C20))

INCHI for HMDB0304489 (sphinganine (C20))

Structure for HMDB0304489 (sphinganine (C20))

3D Structure for HMDB0304489 (sphinganine (C20))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra