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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:25:48 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0062807

Secondary Accession Numbers

HMDB62807

Metabolite Identification

Common Name

Sphingosine(1+)

Description

sphingosine(1+), also known as sphing-4-enine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. sphingosine(1+) is a very strong basic compound (based on its pKa). The cationic sphingoid resulting from the protonation of the amino group of sphingosine.

Structure

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

HMDB0062807
     RDKit          3D
Sphingosine(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
    5.2680    1.5416   -2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.7892   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6835   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -1.1906   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.9817   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -1.5298   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.3644   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.0856    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.1332    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.9136    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.0849    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2280    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    2.2275    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.5130    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.4279    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.7018   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9153    1.5332    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.3190   -1.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5773    1.4810   -2.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5819   -0.6345   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.0622   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.4957   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.1401   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.6055   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.0274   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    1.0807   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -0.8710   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -1.2141   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.7782   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.2945   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.0677   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.5339    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -2.6055   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.0005   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -1.7287   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.2594   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -3.1751    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.6444    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -2.7278    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.8692    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.3633    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.2127    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.3947    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.5968    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7847    3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.6972    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    3.0404    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    2.5930    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.0609    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8924   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518   -0.2295    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    2.0759    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.2086   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.4879   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.4824   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.3415   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.9637   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -1.5173   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.1462   -2.2192 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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  1
 17 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END

  Mrv1652303231707252D          

 25 24  0  0  1  0            999 V2000
    4.7586    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3296    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0441    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.3349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6151    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.5099    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
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
HMDB0062807

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])([NH3+])CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1

> <INCHI_KEY>
WWUZIQQURGPMPG-KRWOKUGFSA-O

> <FORMULA>
C18H38NO2

> <MOLECULAR_WEIGHT>
300.506

> <EXACT_MASS>
300.289705888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88783797935918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
4.5665800486666654

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.19039459699287

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669914

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
68.10000000000001

> <JCHEM_REFRACTIVITY>
103.1848

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphingosine(1+)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062807
     RDKit          3D
Sphingosine(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
    5.2680    1.5416   -2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.7892   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6835   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -1.1906   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.9817   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -1.5298   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.3644   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.0856    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.1332    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.9136    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.0849    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2280    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    2.2275    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.5130    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.4279    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.7018   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9153    1.5332    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.3190   -1.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5773    1.4810   -2.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5819   -0.6345   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.0622   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.4957   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.1401   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.6055   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.0274   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    1.0807   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -0.8710   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -1.2141   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.7782   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.2945   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.0677   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.5339    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -2.6055   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.0005   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -1.7287   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.2594   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -3.1751    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.6444    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -2.7278    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.8692    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.3633    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.2127    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.3947    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.5968    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7847    3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.6972    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    3.0404    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    2.5930    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.0609    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8924   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518   -0.2295    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    2.0759    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.2086   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.4879   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.4824   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.3415   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.9637   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -1.5173   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.1462   -2.2192 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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  1
 17 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       8.883   5.128   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       7.549   8.978   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       6.215   8.208   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       4.882   7.438   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.215   5.128   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       7.549   5.898   0.000  0.00  0.00           H+0
HETATM   23  N   UNK     0       7.549   4.358   0.000  0.00  0.00           N+1
HETATM   24  C   UNK     0       4.882   4.358   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.882   2.818   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
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                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0062807
HETATM    1  C1  UNL     1       5.268   1.542  -2.381  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.720   0.789  -1.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.717  -0.684  -1.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.362  -1.191  -1.869  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.352  -0.982  -0.759  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.038  -1.530  -1.268  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.927  -1.364  -0.211  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.269  -2.086   1.034  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.300  -2.133   2.131  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.181  -0.914   2.792  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.980   0.085   2.061  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.375   1.228   3.028  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.193   2.228   2.231  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.389   1.513   1.714  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.607   1.428   0.401  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.819   0.702  -0.050  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.915   1.533   0.157  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.727   0.319  -1.510  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.577   1.481  -2.331  1.00  0.00           N1+
HETATM   20  C18 UNL     1      -3.582  -0.634  -1.727  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.355  -0.062  -1.418  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.170   1.496  -2.532  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.775   1.140  -3.264  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.550   2.605  -2.253  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.117   1.027  -0.264  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.776   1.081  -0.968  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.422  -0.871  -2.302  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.018  -1.214  -0.547  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.999  -0.778  -2.824  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.454  -2.294  -2.013  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.249   0.068  -0.470  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.734  -1.534   0.110  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.111  -2.606  -1.504  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.729  -1.000  -2.181  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.009  -1.729  -0.648  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.947  -0.259  -0.006  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.538  -3.175   0.803  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.240  -1.644   1.477  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.622  -2.728   1.768  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.701  -2.869   2.929  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.722  -0.363   3.255  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.780  -1.213   3.726  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.946  -0.395   1.732  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.543   0.597   1.208  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.973   0.785   3.848  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.453   1.697   3.402  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.526   3.040   2.898  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.582   2.593   1.387  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.084   1.061   2.417  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.889   1.892  -0.251  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.952  -0.230   0.537  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.766   2.076   0.985  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.660  -0.209  -1.786  1.00  0.00           H  
HETATM   54  H33 UNL     1      -3.629   1.488  -2.778  1.00  0.00           H  
HETATM   55  H34 UNL     1      -5.294   1.482  -3.083  1.00  0.00           H  
HETATM   56  H35 UNL     1      -4.702   2.341  -1.724  1.00  0.00           H  
HETATM   57  H36 UNL     1      -3.625  -0.964  -2.804  1.00  0.00           H  
HETATM   58  H37 UNL     1      -3.711  -1.517  -1.057  1.00  0.00           H  
HETATM   59  H38 UNL     1      -1.776  -0.146  -2.219  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   49
CONECT   15   16   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   20   53
CONECT   19   54   55   56
CONECT   20   21   57   58
CONECT   21   59
END

HMDB0062807
     RDKit          3D
Sphingosine(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
    5.2680    1.5416   -2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.7892   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6835   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -1.1906   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.9817   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -1.5298   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.3644   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.0856    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.1332    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.9136    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.0849    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2280    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    2.2275    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.5130    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.4279    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.7018   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9153    1.5332    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.3190   -1.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5773    1.4810   -2.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5819   -0.6345   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.0622   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.4957   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.1401   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.6055   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    1.0274   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    1.0807   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -0.8710   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -1.2141   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.7782   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.2945   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.0677   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.5339    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -2.6055   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.0005   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -1.7287   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.2594   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -3.1751    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.6444    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -2.7278    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.8692    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.3633    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.2127    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.3947    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.5968    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7847    3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.6972    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    3.0404    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    2.5930    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.0609    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8924   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518   -0.2295    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    2.0759    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.2086   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.4879   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.4824   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.3415   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.9637   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -1.5173   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.1462   -2.2192 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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  1
 17 52  1  0
 18 53  1  6
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sphing-4-enine	ChEBI

Chemical Formula

C₁₈H₃₈NO₂

Average Molecular Weight

300.506

Monoisotopic Molecular Weight

300.289705888

IUPAC Name

(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium

Traditional Name

sphingosine(1+)

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])([NH3+])CO

InChI Identifier

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1

InChI Key

WWUZIQQURGPMPG-KRWOKUGFSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sphingoid base(1+) (CHEBI:57756 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062807)

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	0.00043 g/l	ALOGPS
LogP	2.60	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.6	ALOGPS
logP	4.57	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	103.18 m³·mol⁻¹	ChemAxon
Polarizability	39.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.651	30932474
DeepCCS	[M-H]-	176.391	30932474
DeepCCS	[M-2H]-	211.469	30932474
DeepCCS	[M+Na]+	187.635	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.2	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine(1+)	[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])([NH3+])CO	3270.9	Standard polar	33892256
Sphingosine(1+)	[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])([NH3+])CO	2260.6	Standard non polar	33892256
Sphingosine(1+)	[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])([NH3+])CO	2359.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphingosine(1+),1TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H]([NH3+])CO	2401.4	Semi standard non polar	33892256
Sphingosine(1+),1TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[Si](C)(C)C	2375.6	Semi standard non polar	33892256
Sphingosine(1+),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C	2452.6	Semi standard non polar	33892256
Sphingosine(1+),1TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO	2618.7	Semi standard non polar	33892256
Sphingosine(1+),1TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2604.8	Semi standard non polar	33892256
Sphingosine(1+),2TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2918.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine(1+) GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9170000000-e75ff6eb51ad3a07bc2a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine(1+) GC-MS (2 TMS) - 70eV, Positive	splash10-0019-9505100000-51dffc885230ed9353b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine(1+) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphingosine(1+) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 10V, Positive-QTOF	splash10-0gx0-4194000000-c40fa36c143cdb4ca47c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 20V, Positive-QTOF	splash10-03ea-6491000000-c3d1769ec8b1313d1deb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 40V, Positive-QTOF	splash10-03dl-9200000000-b931c6305c5460eae01b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 10V, Positive-QTOF	splash10-001i-1091000000-ac1b3aaaf002b8e3611f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 20V, Positive-QTOF	splash10-03l0-3090000000-914bb16ab25389323f95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphingosine(1+) 40V, Positive-QTOF	splash10-0btc-9000000000-711ab977cdf9980c7d80	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

46878424

PDB ID

Not Available

ChEBI ID

57756

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 Sphingosine(1+) (HMDB0062807)

MOL for HMDB0062807 (Sphingosine(1+))

3D MOL for HMDB0062807 (Sphingosine(1+))

3D SDF for HMDB0062807 (Sphingosine(1+))

3D-SDF for HMDB0062807 (Sphingosine(1+))

PDB for HMDB0062807 (Sphingosine(1+))

3D PDB for HMDB0062807 (Sphingosine(1+))

SMILES for HMDB0062807 (Sphingosine(1+))

INCHI for HMDB0062807 (Sphingosine(1+))

Structure for HMDB0062807 (Sphingosine(1+))

3D Structure for HMDB0062807 (Sphingosine(1+))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra