LMST01160082
  LIPID_MAPS_STRUCTURE_DATABASE

 38 42  0     0  0            999 V2000
   -4.4753   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -4.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    2.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    2.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -3.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -4.2309    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  2  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
 16 34  1  6     0  0
 12 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 20  1  0  0  0  0
 35 36  1  1     0  0
  4 37  1  1     0  0
  7 38  1  6     0  0
M  END
> <LM_ID>
LMST01160082

> <COMMON_NAME>
Tubocapsenolide F

> <SYSTEMATIC_NAME>
4beta,5beta,6alpha,16alpha-tetrahydroxy-1-oxowitha-2,13,24-trienolide

> <FORMULA>
C28H38O7

> <MASS>
486.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DLOSDWJCKFQGFI-GENQPQHJSA-N

> <INCHI>
InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1

> <SMILES>
C1C(=O)[C@]2(C)[C@@]3([H])CCC4[C@](C)([C@@H]([C@]5([H])OC(=O)C(C)=C(C)C5)C)[C@H](O)CC=4[C@]3([H])C[C@H](O)[C@]2(O)[C@@H](O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:6;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16679813

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
180580

> <CITATION>
17417907

$$$$