LMST01031150
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    8.3385    8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940    7.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725    7.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    7.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   10.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063    8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063    9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617   10.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169   10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617   10.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734   11.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8174   11.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   10.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3288   11.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0842   10.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8401   11.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6735   10.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617   11.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    6.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2070    7.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182    7.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0367    6.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8174   12.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3288   12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4352   10.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6984   10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7043   10.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    8.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    9.3349    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  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 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
 16 17  1  0     0  0
 17 20  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  9 10  1  0     0  0
  8 14  1  0     0  0
 13 17  1  0     0  0
 13 18  1  1     0  0
 10 19  1  1     0  0
 20 21  1  6     0  0
 17 27  1  6     0  0
 20 28  1  1     0  0
  3 29  1  1     0  0
  9 30  1  6     0  0
 14 31  1  6     0  0
  7 32  1  6     0  0
 22 33  1  6     0  0
 24 34  2  0     0  0
 25 35  1  1     0  0
 25 36  1  0     0  0
 26 37  1  0     0  0
  8 38  1  1     0  0
  1 39  1  6     0  0
M  END
> <LM_ID>
LMST01031150

> <COMMON_NAME>
Daturmeteside A

> <SYSTEMATIC_NAME>
24-methylene-ergosta-5-en-1alpha,3beta,7alpha,22R,25R,26-hexol

> <FORMULA>
C28H46O6

> <MASS>
478.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Ergosterols and C24-methyl derivatives [ST0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YKNITYKHRVWARB-BSAFZUPGSA-N

> <INCHI>
InChI=1S/C28H46O6/c1-15(27(4,34)14-29)10-22(31)16(2)19-6-7-20-25-21(8-9-26(19,20)3)28(5)17(12-23(25)32)11-18(30)13-24(28)33/h12,16,18-25,29-34H,1,6-11,13-14H2,2-5H3/t16-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-/m0/s1

> <SMILES>
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H](O)CC(=C)[C@](C)(O)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:2;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171037426

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
35625

> <CITATION>
31982422

$$$$