LMST04050019
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0     0  0            999 V2000
    5.5748   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702   -9.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -9.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -8.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -9.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599   -6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548   -7.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -7.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0504   -6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702   -7.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -9.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   -7.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -8.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -8.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0506   -5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -5.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091   -5.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301   -3.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752   -4.6960    0.0000 C   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
 15 16  1  0     0  0
 14 16  1  0     0  0
 13 17  1  0     0  0
 17 15  1  0     0  0
  2 18  1  1     0  0
 13 19  1  1     0  0
  5 20  2  0     0  0
  8 21  1  1     0  0
  7 22  1  6     0  0
 14 23  1  6     0  0
 17 24  1  0     0  0
 24 25  1  6     0  0
 17 26  1  6     0  0
 24 28  1  0     0  0
 28 27  1  0     0  0
 28 29  2  0     0  0
 27 30  1  0     0  0
M  END
> <LM_ID>
LMST04050019

> <COMMON_NAME>
Sinubrasone D

> <SYSTEMATIC_NAME>
methyl 24-dinor-3-oxo-chola-1,4-dien-22-oate

> <FORMULA>
C23H32O3

> <MASS>
356.24

> <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>
GCZQXRVRKJJMBD-ATUDNIAQSA-N

> <INCHI>
InChI=1S/C23H32O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h9,11,13-14,17-20H,5-8,10,12H2,1-4H3/t14-,17-,18+,19-,20-,22-,23+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 23:4;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163108883

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
668394

> <CITATION>
35031429

$$$$