LMST01110019
  LIPID_MAPS_STRUCTURE_DATABASE

 37 41  0     0  0            999 V2000
    8.4452    8.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829    7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    8.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    9.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829    9.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    9.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    8.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204    8.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204    9.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0078    9.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952   10.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0078   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7377   11.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4678   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829    8.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    7.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5987   10.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0078   11.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    7.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1977   12.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1977   11.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0226   11.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9351   10.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1102   10.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1102   11.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    5.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830   10.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
  8 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 20 27  1  1  0  0  0
  9 28  1  6  0  0  0
  3 29  2  0  0  0  0
 31 30  1  1  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  1     0  0
 34 35  1  1     0  0
  5 36  1  6     0  0
 12 37  1  1     0  0
M  END
> <LM_ID>
LMST01110019

> <COMMON_NAME>
Aragusterol B

> <SYSTEMATIC_NAME>
(25R)-24R,26R-dimethyl-26,27-cyclo-12beta,20S-dihydroxy-5-alpha-cholesta-3-one

> <FORMULA>
C29H48O3

> <MASS>
444.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Calysterols and cyclopropyl sidechain derivatives [ST0111]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JSHYQWPIKGSRNU-JVMQVZFBSA-N

> <INCHI>
InChI=1S/C29H48O3/c1-17(22-14-18(22)2)10-13-28(4,32)25-9-8-23-21-7-6-19-15-20(30)11-12-27(19,3)24(21)16-26(31)29(23,25)5/h17-19,21-26,31-32H,6-16H2,1-5H3/t17-,18-,19+,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@]([H])([C@](O)(C)CC[C@H]([C@@H]5C[C@H]5C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:2;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10049138

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2627677

> <CITATION>
-

$$$$