
 phytosphingosine 1-phosphate

 66 65  0  0  0  0  0  0  0  0999 V2000
    0.9532   -0.2623    0.4003 C   0  0  0  0  0
    2.4723   -0.2064    0.4156 C   0  0  0  0  0
    2.9828    1.2276    0.2759 C   0  0  0  0  0
    4.5115    1.2740    0.2740 C   0  0  0  0  0
    5.0276    2.7081    0.1449 C   0  0  0  0  0
    6.5562    2.7441    0.1036 C   0  0  0  0  0
    7.0794    4.1761   -0.0182 C   0  0  0  0  0
    8.6060    4.2011   -0.1105 C   0  0  0  0  0
    9.1374    5.6327   -0.1965 C   0  0  0  0  0
   10.6618    5.6516   -0.3229 C   0  0  0  0  0
   11.2040    7.0814   -0.3088 C   0  0  0  0  0
   12.7287    7.1000   -0.4327 C   0  0  0  0  0
   13.2809    8.5174   -0.2680 C   0  0  0  0  0
   14.8069    8.5336   -0.3638 C   0  0  0  0  0
   15.4164    9.9210   -0.1433 C   0  0  0  0  0
   15.1342   10.5643    1.2308 C   0  0  0  0  0
   15.4353    9.6955    2.4783 C   0  0  0  0  0
   16.8799    9.1659    2.5621 C   0  0  0  0  0
   17.0262    8.4270    3.7755 O   0  0  0  0  0
   18.5048    7.9336    4.1232 P   0  0  0  0  0
   19.2617    7.2031    3.0722 O   0  0  0  0  0
   19.2285    9.1941    4.7753 O   0  0  0  0  0
   18.2978    7.0328    5.4270 O   0  0  0  0  0
   15.1245   10.4908    3.7030 N   0  0  0  0  0
   15.9003   11.7842    1.3060 O   0  0  0  0  0
   16.8319    9.8336   -0.3414 O   0  0  0  0  0
    0.6111   -1.2965    0.5071 H   0  0  0  0  0
    0.5559    0.1313   -0.5408 H   0  0  0  0  0
    0.5304    0.3223    1.2235 H   0  0  0  0  0
    2.8625   -0.8226   -0.4028 H   0  0  0  0  0
    2.8388   -0.6418    1.3526 H   0  0  0  0  0
    2.5963    1.8377    1.1014 H   0  0  0  0  0
    2.6013    1.6646   -0.6551 H   0  0  0  0  0
    4.8945    0.6693   -0.5571 H   0  0  0  0  0
    4.8944    0.8290    1.2006 H   0  0  0  0  0
    4.6668    3.3063    0.9904 H   0  0  0  0  0
    4.6257    3.1631   -0.7686 H   0  0  0  0  0
    6.9130    2.1490   -0.7459 H   0  0  0  0  0
    6.9598    2.2829    1.0133 H   0  0  0  0  0
    6.7515    4.7611    0.8497 H   0  0  0  0  0
    6.6514    4.6512   -0.9092 H   0  0  0  0  0
    8.9295    3.6344   -0.9920 H   0  0  0  0  0
    9.0353    3.7045    0.7684 H   0  0  0  0  0
    8.8338    6.1880    0.6993 H   0  0  0  0  0
    8.6924    6.1426   -1.0596 H   0  0  0  0  0
   10.9602    5.1512   -1.2521 H   0  0  0  0  0
   11.1055    5.0861    0.5057 H   0  0  0  0  0
   10.9045    7.5725    0.6251 H   0  0  0  0  0
   10.7620    7.6557   -1.1320 H   0  0  0  0  0
   13.0242    6.6958   -1.4084 H   0  0  0  0  0
   13.1673    6.4493    0.3337 H   0  0  0  0  0
   12.9587    8.9085    0.7031 H   0  0  0  0  0
   12.8575    9.1732   -1.0381 H   0  0  0  0  0
   15.1128    8.1703   -1.3540 H   0  0  0  0  0
   15.2385    7.8166    0.3446 H   0  0  0  0  0
   15.0517   10.5996   -0.9246 H   0  0  0  0  0
   14.0777   10.8605    1.2571 H   0  0  0  0  0
   14.7513    8.8387    2.4906 H   0  0  0  0  0
   17.6038    9.9885    2.5525 H   0  0  0  0  0
   17.1000    8.4867    1.7350 H   0  0  0  0  0
   18.9136    9.3262    5.6871 H   0  0  0  0  0
   18.2841    6.0907    5.1711 H   0  0  0  0  0
   15.9269   11.0892    3.9082 H   0  0  0  0  0
   15.1194    9.8275    4.4842 H   0  0  0  0  0
   15.5640   12.2307    2.1074 H   0  0  0  0  0
   17.1679   10.7297   -0.1324 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 65  1  0  0  0
 26 66  1  0  0  0
M  END

>  <Chemical Name>
phytosphingosine 1-phosphate

>  <PubChem CID>
10883829

>  <Formula>
C18H40NO6P

>  <Molecular Weight>
397.493000

>  <IUPAC Name>
[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] dihydrogen phosphate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCC(C(C(COP(=O)(O)O)N)O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O

>  <InChI Std. ID>
InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1

>  <InChI Key>
AYGOSKULTISFCW-KSZLIROESA-N

