LMST01040293
  LIPID_MAPS_STRUCTURE_DATABASE

 39 43  0     0  0            999 V2000
    4.3750   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -6.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5713   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -8.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -8.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -6.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -8.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -7.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711   -4.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -6.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -3.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1860   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0610   -3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042   -2.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -4.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -5.3748    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  1  0     0  0
  4  5  1  0     0  0
  5  6  1  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 15  1  0     0  0
 15 16  1  0     0  0
  5 17  2  0     0  0
  9 18  2  0     0  0
  2 19  1  1     0  0
 13 20  1  1     0  0
 21  8  1  0     0  0
 21 16  1  0     0  0
 13 21  1  0     0  0
  3 22  1  6     0  0
  7 23  1  6     0  0
 21 24  1  6     0  0
 14 25  1  6     0  0
  8 26  1  1     0  0
 14 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  6     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 32 34  1  0     0  0
 31 35  1  0     0  0
 35 36  1  0     0  0
 31 37  1  6     0  0
 35 37  1  6     0  0
 30 38  1  1     0  0
 15 39  1  1     0  0
M  END
> <LM_ID>
LMST01040293

> <COMMON_NAME>
Vernoglabrosterol

> <SYSTEMATIC_NAME>
16beta,23beta-dihydroxy-24beta,28beta-epoxy-stigmasta-3,7-dione

> <FORMULA>
C29H46O5

> <MASS>
474.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Stigmasterols and C24-ethyl derivatives [ST0104]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
16beta,23S-dihydroxy-24R,28R-epoxy-5-alpha-stigmasta-3,7-dione

> <INCHI_KEY>
GRECWELAYDXKCK-BVTVOEDVSA-N

> <INCHI>
InChI=1S/C29H46O5/c1-15(2)29(17(4)34-29)24(33)11-16(3)26-23(32)14-21-25-20(8-10-28(21,26)6)27(5)9-7-19(30)12-18(27)13-22(25)31/h15-18,20-21,23-26,32-33H,7-14H2,1-6H3/t16-,17-,18-,20+,21+,23+,24+,25-,26+,27+,28+,29+/m1/s1

> <SMILES>
C1CC(=O)C[C@]2([H])CC(=O)[C@@]3([H])[C@@]4([H])[C@@](C)([C@]([C@H](C)C[C@H](O)[C@]5(O[C@@H]5C)C(C)C)([H])[C@@H](O)C4)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171117822

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
82756

> <CITATION>
37955140

$$$$