LMPR02020081
  LIPID_MAPS_STRUCTURE_DATABASE

 26 27  0     0  0            999 V2000
    7.4436    8.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    8.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    9.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    8.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402    9.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   10.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    6.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    9.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700    9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    8.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5041    9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3711    8.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5041   10.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    9.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1031    8.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9691    9.0653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5352    8.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3691    9.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7781    9.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 23 25  2  0     0  0
 23 26  1  0     0  0
M  END
> <LM_ID>
LMPR02020081

> <COMMON_NAME>
alpha-carboxyethylhydroxychroman taurine

> <SYSTEMATIC_NAME>
N-(5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoyl)-taurine

> <FORMULA>
C18H27NO6S

> <MASS>
385.16

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Quinones and hydroquinones [PR02]

> <SUB_CLASS>
Vitamin E [PR0202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
CEHC taurine

> <INCHI_KEY>
NUOXYTRMTRCUAT-SFHVURJKSA-N

> <INCHI>
InChI=1S/C18H27NO6S/c1-11-12(2)17-14(13(3)16(11)21)5-7-18(4,25-17)8-6-15(20)19-9-10-26(22,23)24/h21H,5-10H2,1-4H3,(H,19,20)(H,22,23,24)/t18-/m0/s1

> <SMILES>
C1(C)=C(C)C2O[C@@](CCC(=O)NCCS(O)(=O)=O)(C)CCC=2C(C)=C1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119214

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
22952181

$$$$