LMST01160021
  LIPID_MAPS_STRUCTURE_DATABASE

 39 43  0     0  0            999 V2000
    5.4291   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -4.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054   -4.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0053   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -5.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403    2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -2.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230   -2.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816   -0.5699    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  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  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  2  0     0  0
  4 18  1  1     0  0
  3 19  1  1     0  0
  2 20  1  1     0  0
 13 21  1  1     0  0
 10 22  1  6     0  0
 15 23  1  0     0  0
 23 24  1  0     0  0
 23 25  1  6     0  0
 23 26  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 24  1  0     0  0
 28 32  1  0     0  0
 29 33  1  0     0  0
 30 34  2  0     0  0
  7 35  1  6     0  0
  8 36  1  1     0  0
  1 37  2  0     0  0
 15 38  1  1     0  0
 24 39  1  6     0  0
M  END
> <LM_ID>
LMST01160021

> <COMMON_NAME>
Withaperuvin B

> <SYSTEMATIC_NAME>
17S,20S,22R-4beta,5beta,6alpha,17beta,20alpha-pentahydroxy-1-oxo-ergosta-2,14,24-trienolide

> <FORMULA>
C28H38O8

> <MASS>
502.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IHIHXNCZVACPKN-WOONZQPCSA-N

> <INCHI>
InChI=1S/C28H38O8/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-21(31)28(35)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18,20-22,30-31,33-35H,8,10-13H2,1-5H3/t16-,18-,20-,21-,22+,24-,25-,26-,27-,28+/m0/s1

> <SMILES>
C1(=O)C=C[C@H](O)[C@@]2(O)[C@@H](O)C[C@@]3([H])C4=CC[C@@](O)([C@](O)(C)[C@]5([H])OC(=O)C(C)=C(C)C5)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034191

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:6;O8

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
3734964

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
126903

> <CITATION>
-

$$$$