Marvin  06151212202D          

 24 23  0  0  1  0            999 V2000
    8.7585   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585   -5.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -5.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874   -5.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165   -4.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018   -6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309   -4.5802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0454   -4.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7600   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309   -3.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -5.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4744   -4.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -5.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165   -5.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 17  1  1  0  0  0
 14 15  1  0  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 20  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 11 24  1  6  0  0  0
M  END
> <ID>
CHEBI:64910

> <NAME>
C20 phytosphingosine

> <DEFINITION>
A sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent.

> <STAR>
3

> <SYNONYM>
(2S,3S,4R)-2-aminoeicosane-1,3,4-triol

> <IUPAC_NAME>
(2S,3S,4R)-2-aminoicosane-1,3,4-triol

> <FORMULA>
C20H43NO3

> <MASS>
345.56030

> <MONOISOTOPIC_MASS>
345.32429

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO

> <INCHI>
InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/t18-,19+,20-/m0/s1

> <INCHIKEY>
UQAUXYMLKGFKBX-ZCNNSNEGSA-N

> <REAXYS_REGISTRY_NUMBER>
7290433

> <PUBMED_CITATION>
6746635; 9405471

$$$$