LMST04040012
  LIPID_MAPS_STRUCTURE_DATABASE

 39 43  0     0  0            999 V2000
    5.4906   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -9.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -9.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -8.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -9.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -6.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -7.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7799   -7.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -7.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -9.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987   -7.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -8.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -8.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987   -5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -5.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6307   -5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968   -4.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628   -5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2289   -4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948   -5.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2290   -3.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807   -5.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5422   -4.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946   -6.1180    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  0     0  0
 24 26  1  6     0  0
 17 27  1  6     0  0
 25 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 31 33  2  0     0  0
 29 34  1  6     0  0
 30 35  1  1     0  0
 28 36  1  0     0  0
 25 36  1  0     0  0
 28 37  1  1     0  0
 25 38  1  6     0  0
 32 39  1  0     0  0
M  END
> <LM_ID>
LMST04040012

> <COMMON_NAME>
Sinubrasone C

> <SYSTEMATIC_NAME>
(26S)-Methyl 3-oxo-22R,23R-epoxy-24R-methyl-chola-1,4-diene-26-oate

> <FORMULA>
C29H42O4

> <MASS>
454.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C28 bile acids, alcohols, and derivatives [ST0404]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NQJVHJHHCLOYRV-SDLCLIAISA-N

> <INCHI>
InChI=1S/C29H42O4/c1-16(17(2)27(31)32-6)25-26(33-25)18(3)22-9-10-23-21-8-7-19-15-20(30)11-13-28(19,4)24(21)12-14-29(22,23)5/h11,13,15-18,21-26H,7-10,12,14H2,1-6H3/t16-,17+,18+,21+,22-,23+,24+,25-,26-,28+,29-/m1/s1

> <SMILES>
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])O[C@]5([H])[C@H](C)[C@H](C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:5;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163111663

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
668394

> <CITATION>
35031429

$$$$