LMFA04030010
  LIPID_MAPS_STRUCTURE_DATABASE

 27 26  0  0  0  0  0  0  0  0999 V2000
   20.6756    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4163    5.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6756    7.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9295    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1830    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4365    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6900    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9437    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1971    5.9867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4506    6.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7042    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2113    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4648    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4788    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465    5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506    7.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    7.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
 19 27  2  0  0  0  0
M  END
> <LM_ID>
LMFA04030010

> <COMMON_NAME>
17-oxo-Resolvin D1

> <SYSTEMATIC_NAME>
17-oxo-7S,8R-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid

> <FORMULA>
C22H30O5

> <MASS>
374.21

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Docosanoids [FA04]

> <SUB_CLASS>
Resolvin Ds [FA0403]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
17-oxo-RvD1

> <INCHI_KEY>
UKRCOMRGFCFHQM-VPHBCXEASA-N

> <INCHI>
InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1

> <SMILES>
C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(=O)C/C=C\CC)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
132800

> <ABBREVIATION>
FA 22:7;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
SLM:000501465

> <PUBCHEM_COMPOUND_ID>
44576257

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Oxo fatty acids [FA0106]; Hydroxy fatty acids [FA0105]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
-

> <CITATION>
-

$$$$