Marvin  06201212032D          

 24 23  0  0  1  0            999 V2000
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3 21  1  6  0  0  0
  3  4  1  0  0  0  0
  4 20  1  1  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  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
 19  1  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <ID>
CHEBI:64913

> <NAME>
N-acetylsphinganine

> <DEFINITION>
A dihydroceramide in which the ceramide acyl group is specified as acetyl.

> <STAR>
3

> <SYNONYM>
N-acetyldihydrosphingosine; dihydro-C2-ceramide; C2-dihydroceramide

> <IUPAC_NAME>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide

> <FORMULA>
C20H41NO3

> <MASS>
343.54440

> <MONOISOTOPIC_MASS>
343.30864

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O

> <INCHI>
InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1

> <INCHIKEY>
CRJGESKKUOMBCT-VQTJNVASSA-N

> <REAXYS_REGISTRY_NUMBER>
1728529

> <LINCS_ACCESSION>
LSM-37149

> <PUBMED_CITATION>
10428046; 10642519; 16990644; 19387107; 20693650; 7592995; 8034585; 8662981; 9058737; 9092515; 9144515; 9175785; 9305864; 9485333

$$$$