LMST04010466
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    5.4842   -7.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -8.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -9.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -8.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -7.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -8.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -9.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -7.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672   -6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673   -7.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -9.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -7.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -8.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -8.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4982   -5.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -5.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1324   -4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7579   -4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5146   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003   -5.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4997   -3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4153   -6.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -5.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -5.1099    0.0000 O   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  6     0  0
 17 25  1  0     0  0
 25 26  1  6     0  0
 25 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 12 33  1  6     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 34 36  2  0     0  0
M  END
> <LM_ID>
LMST04010466

> <COMMON_NAME>
Petasitosterone B

> <SYSTEMATIC_NAME>
methyl 3-oxo-12alpha-acetoxy-chola-1,4,22E-triene-24-oate

> <FORMULA>
C27H36O5

> <MASS>
440.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C24 bile acids, alcohols, and derivatives [ST0401]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RGRQNEBYOCTLBK-KXBOCJMSSA-N

> <INCHI>
InChI=1S/C27H36O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h6,11-14,16,20-24H,7-10,15H2,1-5H3/b11-6+/t16-,20+,21-,22+,23+,24+,26+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:6;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163161815

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
361009

> <CITATION>
35031429

$$$$