
 sphingosine

 58 57  0  0  0  0  0  0  0  0999 V2000
    8.3983   -3.4920   -0.9354 C   0  0  0  0  0
    7.7226   -3.1397    0.3807 C   0  0  0  0  0
    8.0711   -1.7407    0.8912 C   0  0  0  0  0
    7.5715   -0.6142   -0.0171 C   0  0  0  0  0
    7.8792    0.7538    0.5947 C   0  0  0  0  0
    7.4058    1.8986   -0.3027 C   0  0  0  0  0
    7.7687    3.2523    0.3103 C   0  0  0  0  0
    7.3097    4.4157   -0.5686 C   0  0  0  0  0
    7.6924    5.7578    0.0589 C   0  0  0  0  0
    7.2132    6.9318   -0.7957 C   0  0  0  0  0
    7.5479    8.2715   -0.1344 C   0  0  0  0  0
    7.1680    9.4860   -0.9870 C   0  0  0  0  0
    5.6676    9.5830   -1.2672 C   0  0  0  0  0
    5.3251   10.8412   -2.0149 C   0  0  0  0  0
    5.1764   10.8874   -3.3498 C   0  0  0  0  0
    4.7986   12.0834   -4.1848 C   0  0  0  0  0
    3.5181   11.8446   -5.0449 C   0  0  0  0  0
    2.2618   11.5875   -4.1781 C   0  0  0  0  0
    1.9372   12.7124   -3.3574 O   0  0  0  0  0
    3.2498   13.0058   -5.9277 N   0  0  0  0  0
    4.6109   13.2344   -3.3538 O   0  0  0  0  0
    8.2052   -4.5396   -1.1876 H   0  0  0  0  0
    9.4820   -3.3532   -0.8713 H   0  0  0  0  0
    8.0179   -2.8787   -1.7572 H   0  0  0  0  0
    8.0327   -3.8705    1.1374 H   0  0  0  0  0
    6.6364   -3.2381    0.2717 H   0  0  0  0  0
    9.1577   -1.6580    1.0172 H   0  0  0  0  0
    7.6288   -1.6199    1.8878 H   0  0  0  0  0
    6.4908   -0.7153   -0.1724 H   0  0  0  0  0
    8.0508   -0.6833   -1.0003 H   0  0  0  0  0
    8.9597    0.8430    0.7613 H   0  0  0  0  0
    7.3941    0.8346    1.5751 H   0  0  0  0  0
    6.3201    1.8335   -0.4424 H   0  0  0  0  0
    7.8667    1.8076   -1.2935 H   0  0  0  0  0
    8.8548    3.3094    0.4532 H   0  0  0  0  0
    7.3082    3.3396    1.3022 H   0  0  0  0  0
    6.2223    4.3675   -0.7031 H   0  0  0  0  0
    7.7635    4.3310   -1.5632 H   0  0  0  0  0
    8.7814    5.8111    0.1789 H   0  0  0  0  0
    7.2526    5.8316    1.0611 H   0  0  0  0  0
    6.1308    6.8438   -0.9392 H   0  0  0  0  0
    7.6796    6.8814   -1.7870 H   0  0  0  0  0
    8.6261    8.3154    0.0636 H   0  0  0  0  0
    7.0453    8.3381    0.8381 H   0  0  0  0  0
    7.7208    9.4493   -1.9346 H   0  0  0  0  0
    7.5031   10.3914   -0.4645 H   0  0  0  0  0
    5.1053    9.5724   -0.3259 H   0  0  0  0  0
    5.3286    8.7146   -1.8423 H   0  0  0  0  0
    5.1671   11.7288   -1.4054 H   0  0  0  0  0
    5.3419    9.9722   -3.9185 H   0  0  0  0  0
    5.6373   12.3028   -4.8573 H   0  0  0  0  0
    3.6837   10.9713   -5.6871 H   0  0  0  0  0
    2.3992   10.7177   -3.5280 H   0  0  0  0  0
    1.3943   11.3835   -4.8156 H   0  0  0  0  0
    2.7905   13.0691   -3.0321 H   0  0  0  0  0
    4.1268   13.3882   -6.2751 H   0  0  0  0  0
    2.8499   13.7411   -5.3354 H   0  0  0  0  0
    5.4835   13.4339   -2.9697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 58  1  0  0  0
M  END

>  <Chemical Name>
sphingosine

>  <PubChem CID>
5280335

>  <Formula>
C18H37NO2

>  <Molecular Weight>
299.499000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCCCC=CC(C(CO)N)O

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

>  <InChI Std. ID>
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

>  <InChI Key>
WWUZIQQURGPMPG-KRWOKUGFSA-N

