LMST01160072
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0     0  0            999 V2000
    9.0776    2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    3.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7064    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -1.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002    0.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    1.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6 15  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  6  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 18 29  1  1     0  0
  3 30  1  1     0  0
 25 31  1  0     0  0
  5 32  1  0  0  0  0
 32 12  1  0  0  0  0
  4 33  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35  6  1  0     0  0
 35 36  2  0     0  0
M  END
> <LM_ID>
LMST01160072

> <COMMON_NAME>
Withalongolide F

> <SYSTEMATIC_NAME>
5beta,6beta:22R,26-diepoxy-4-norergosta-27-hydroxy-2,5,24-triene-1,26-dione

> <FORMULA>
C27H36O4

> <MASS>
424.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IBYXDWNHLOGYIN-OSVRZWSTSA-N

> <INCHI>
InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1

> <SMILES>
O1C(C(CO)=C(C)C[C@]1([H])[C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@]3(C(=O)C=CC3=CC[C@]12[H])C)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
69111

> <ABBREVIATION>
ST 27:6;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
56926117

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
161495

> <CITATION>
22098611

$$$$