LMSP01080101
  LIPID_MAPS_STRUCTURE_DATABASE

 28 27  0  0  0  0  0  0  0  0999 V2000
   14.9244   -6.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585   -6.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1926   -6.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266   -6.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946   -6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627   -6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -6.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -6.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9298   -7.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585   -5.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6595   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5279   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6549   -7.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7957   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -5.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2958   -5.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2959   -5.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -6.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -6.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -6.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -6.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -6.4647    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  2  0     0  0
 17  1  1  0     0  0
  1  2  1  0     0  0
  1 12  1  1     0  0
  2 13  1  1     0  0
 17 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
 17 18  1  6     0  0
 19 17  1  0     0  0
 19 20  1  0     0  0
 11 21  1  0     0  0
 21 22  1  1     0  0
 21 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
 27 28  1  0     0  0
M  END
> <LM_ID>
LMSP01080101

> <COMMON_NAME>
Mycestericin A

> <SYSTEMATIC_NAME>
2S-amino-3R,4R,14R-trihydroxy-2-(hydroxymethyl)icosa-6E,12E-dienoic acid

> <FORMULA>
C21H39NO6

> <MASS>
401.28

> <CATEGORY>
Sphingolipids [SP]

> <MAIN_CLASS>
Sphingoid bases [SP01]

> <SUB_CLASS>
Sphingoid base analogs [SP0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(2S,3R,4R,6E,12E,14R)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icosa-6,12-dienoic acid

> <INCHI_KEY>
SPUGTKTYKGAGRY-IOUBFYGWSA-N

> <INCHI>
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,17-19,23-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/b12-9+,14-11+/t17-,18-,19+,21+/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6439267

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
89443

> <CITATION>
8195042

$$$$