LMST01160089
  LIPID_MAPS_STRUCTURE_DATABASE

 39 44  0     0  0            999 V2000
   -4.4965   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -4.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    1.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    1.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -2.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6 17  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
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  6     0  0
 10 32  1  6     0  0
  9 33  1  1     0  0
 12 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 20  1  0  0  0  0
 34 35  1  6     0  0
 11 36  1  6     0  0
 12 37  1  1     0  0
  4 38  1  1     0  0
  7 38  1  1     0  0
 20 39  1  0     0  0
M  END
> <LM_ID>
LMST01160089

> <COMMON_NAME>
17alpha-hydroxywithanolide D

> <SYSTEMATIC_NAME>
5beta,6beta-epoxy-4beta,17alpha,20-trihydroxy-1-oxo-witha-2,24-dienolide

> <FORMULA>
C28H38O7

> <MASS>
486.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JVEUOKCSZLCPOI-IBELMYMKSA-N

> <INCHI>
InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,24-,25-,26-,27+,28+/m0/s1

> <SMILES>
C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)([C@@](O)([C@]5([H])OC(=O)C(C)=C(C)C5)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
66329

> <ABBREVIATION>
ST 28:6;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
23266161

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
180580

> <CITATION>
17417907

$$$$