LMST04050018
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0     0  0            999 V2000
    5.5144   -4.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -4.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -3.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -3.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -6.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -4.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -2.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -5.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241   -1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7240   -0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -5.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
  5 18  2  0     0  0
  2 19  1  1     0  0
  8 20  1  1     0  0
 13 21  1  1     0  0
 12 22  1  6     0  0
 14 23  1  6     0  0
 15 24  1  0     0  0
 24 25  1  0     0  0
 24 26  1  6     0  0
 15 27  1  6     0  0
 25 28  1  0     0  0
 25 29  2  0     0  0
  7 30  1  6     0  0
M  END
> <LM_ID>
LMST04050018

> <COMMON_NAME>
Bendigole A

> <SYSTEMATIC_NAME>
24-dinor-3-oxo,12alpha-hydroxy-chola-1,4-dien-22-oic acid

> <FORMULA>
C22H30O4

> <MASS>
358.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C22 bile acids, alcohols, and derivatives [ST0405]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
GOJFQAWHNZEBKB-CAGQNJOQSA-N

> <INCHI>
InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1

> <SMILES>
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 22:4;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
18598177

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
339863

> <CITATION>
18667783

$$$$