LMST01140006
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   13.2624    9.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452   10.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8501    9.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   10.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452    9.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112   10.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112   11.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112    9.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112    8.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943    7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452    8.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    9.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    7.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    9.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861   10.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    8.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484    9.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071    9.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    7.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    7.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7265   10.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7265   11.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5926   12.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8604   12.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8604   13.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944   11.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944   10.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1284   12.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1284   13.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2624   11.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   12.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2624   10.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9695   11.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791    9.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791    8.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  8  6  1  0  0  0  0
  8  1  1  0  0  0  0
  6 36  1  0  0  0  0
  6  2  1  0  0  0  0
  3  1  1  0  0  0  0
 38  4  1  0  0  0  0
 36  3  1  0  0  0  0
  2  4  1  0  0  0  0
 11  5  1  1  0  0  0
  6  7  1  1  0  0  0
  8  9  1  6  0  0  0
 38 20  1  0  0  0  0
 18 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 38  1  0  0  0  0
 20 12  1  0  0  0  0
 18 20  1  0  0  0  0
 13 18  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  6  0  0  0
 18 19  1  6  0  0  0
 20 21  1  1  0  0  0
 23 24  2  0  0  0  0
 36 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  2  0  0  0  0
 32 33  1  1  0  0  0
 34 35  1  6  0  0  0
 36 37  1  6  0  0  0
 38 39  1  6  0  0  0
M  END
> <LM_ID>
LMST01140006

> <COMMON_NAME>
Cryptolide

> <SYSTEMATIC_NAME>
2alpha,3alpha,22R-trihydroxy-24-methyl-B-homo-7-oxa-5alpha-ergostan-6-one

> <FORMULA>
C28H46O6

> <MASS>
478.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Brassinolides and derivatives [ST0114]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22R,24S)-2alpha,3alpha,22-trihydroxy-24-methyl-B-homo-7-oxa-5alpha-cholestan-6,23-dione

> <INCHI_KEY>
IYINBIPRHKIWSU-NOWHJNBBSA-N

> <INCHI>
InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,27+,28+/m0/s1

> <SMILES>
C1C[C@]([H])([C@H](C)[C@@H](O)C(=O)[C@@H](C)C(C)C)[C@@]2(C)CC[C@@]3([H])[C@](COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]34C)([H])[C@@]21[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:2;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
15864004

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3369

> <CITATION>
-

$$$$