Marvin  08311013062D          

 21 20  0  0  1  0            999 V2000
   19.2428  -33.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0827  -32.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9441  -33.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7859  -32.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9563  -34.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6400  -33.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7738  -31.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -32.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3434  -33.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926  -32.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468  -33.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961  -32.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501  -33.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921  -32.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837  -31.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3254  -30.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4761  -31.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274  -30.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858  -31.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781  -31.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287  -30.7922    0.0000 C   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
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <ID>
CHEBI:16393

> <NAME>
sphingosine

> <DEFINITION>
A sphing-4-enine in which the double bond is trans.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9224; CHEBI:15102; CHEBI:26741; CHEBI:207585

> <SYNONYM>
trans-D-erythro-2-amino-4-octadecene-1,3-diol; trans-4-sphingenine; Sphingosine d18:1; Sphingosine; sphingosin; Sphingoid; Sphingenine; Sphing-4-enine; Sph; D-erythro-sphingosine; D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene; C18 sphingosine; 2-amino-4-octadecene-1,3-diol; (E)-D-erythro-4-octadecene-1,3-diol; (E)-2-amino-4-octadecan-1,3-diol; (4E)-sphingenine; (4E)-sphing-4-enine; (2S,3R,E)-2-aminooctadec-4-ene-1,3-diol; (2S,3R,4E)-2-amino-4-octadecene-1,3-diol; (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol; (2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene

> <IUPAC_NAME>
(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol

> <FORMULA>
C18H37NO2

> <MASS>
299.49190

> <MONOISOTOPIC_MASS>
299.28243

> <CHARGE>
0

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

> <INCHI>
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/b15-14+/t17-,18+/m0/s1

> <INCHIKEY>
WWUZIQQURGPMPG-KRWOKUGFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4676153

> <CAS_REGISTRY_NUMBER>
123-78-4

> <REAXYS_REGISTRY_NUMBER>
1727294

> <CHEMIDPLUS>
123-78-4

> <DRUGBANK_ACCESSION>
DB03203

> <KEGG_COMPOUND_ACCESSION>
C00319

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMSP01010001

> <PDBECHEM_ACCESSION>
SQS

> <PUBMED_CITATION>
10453988; 16341241; 24731183; 8482346

$$$$