LMSP01080106
  LIPID_MAPS_STRUCTURE_DATABASE

 27 26  0  0  0  0  0  0  0  0999 V2000
   17.7438   -7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8780   -6.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0121   -7.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1461   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   -7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143   -6.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5483   -7.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825   -6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8163   -7.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502   -6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -7.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7492   -8.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4789   -7.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3472   -6.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4743   -8.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6151   -6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1149   -5.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1152   -5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1152   -5.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -5.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -7.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -6.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -7.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -6.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -7.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -6.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 16  1  1  0     0  0
  1  2  1  0     0  0
  1 12  1  6     0  0
 16 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 16 17  1  6     0  0
 18 16  1  0     0  0
 18 19  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
M  END
> <LM_ID>
LMSP01080106

> <COMMON_NAME>
Mycestericin E

> <SYSTEMATIC_NAME>
2S-Amino-3R-hydroxy-2-hydroxymethyl-14-oxo-6E-eicosenoic acid

> <FORMULA>
C21H39NO5

> <MASS>
385.28

> <CATEGORY>
Sphingolipids [SP]

> <MAIN_CLASS>
Sphingoid bases [SP01]

> <SUB_CLASS>
Sphingoid base analogs [SP0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CYGFHEVFZXDUGH-ANXGTHGUSA-N

> <INCHI>
InChI=1S/C21H39NO5/c1-2-3-4-11-14-18(24)15-12-9-7-5-6-8-10-13-16-19(25)21(22,17-23)20(26)27/h8,10,19,23,25H,2-7,9,11-17,22H2,1H3,(H,26,27)/b10-8+/t19-,21+/m1/s1

> <SMILES>
[C@@H](O)(CC/C=C/CCCCCCC(CCCCCC)=O)[C@](CO)(N)C(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
213142

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10715135

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
89443

> <CITATION>
8931716

$$$$