Marvin  09011013382D          

 21 20  0  0  1  0            999 V2000
    4.9787  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641  -11.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931  -11.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220  -11.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510  -11.8979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2654  -12.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9800  -11.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510  -11.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2654  -13.1356    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6943  -12.3106    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
  6  5  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 17 20  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  1  20   1
M  END
> <ID>
CHEBI:57817

> <NAME>
sphinganine(1+)

> <DEFINITION>
A cationic sphingoid obtained by protonation of the amino group of sphinganine.

> <STAR>
3

> <SYNONYM>
sphinganine; d18:0(1+); C18-sphinganine(1+); C18-sphinganine

> <IUPAC_NAME>
(2S,3R)-1,3-dihydroxyoctadecan-2-aminium

> <FORMULA>
C18H40NO2

> <MASS>
302.51570

> <MONOISOTOPIC_MASS>
302.30536

> <CHARGE>
1

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO

> <INCHI>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1

> <INCHIKEY>
OTKJDMGTUTTYMP-ZWKOTPCHSA-O

$$$$