Marvin  03191314242D          

 21 20  0  0  1  0            999 V2000
    4.3905   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5350   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9640   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6784   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3928   -6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1073   -6.2258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8217   -6.6383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5362   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2507   -6.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8217   -7.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1073   -5.4008    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  2  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  2  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
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
M  END
> <ID>
CHEBI:72800

> <NAME>
sphinga-4E,8E-dienine

> <DEFINITION>
A sphingoid that is sphingosine having an additional trans-double bond at position 8.

> <STAR>
3

> <SYNONYM>
trans,trans-sphinga-4,8-diene; sphingadiene; sphinga-4E,8E-diene; 8,9-didehydrosphingosine; (4E,8E,d18:2)sphingosine

> <IUPAC_NAME>
(2S,3R,4E,8E)-2-aminooctadeca-4,8-diene-1,3-diol

> <FORMULA>
C18H35NO2

> <MASS>
297.47600

> <MONOISOTOPIC_MASS>
297.26678

> <CHARGE>
0

> <SMILES>
CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO

> <INCHI>
InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/b11-10+,15-14+/t17-,18+/m0/s1

> <INCHIKEY>
RTQVJTLVVBJRJG-SEXYCKHXSA-N

> <REAXYS_REGISTRY_NUMBER>
2331800

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMSP01080010

$$$$