LMST01010484
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
    8.9200   -4.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391   -6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -4.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5631   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5631   -6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820   -3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4440   -3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4440   -4.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3249   -3.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2059   -3.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3249   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058   -1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4439   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9678   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8488   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8488   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498   -2.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -5.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -7.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501   -4.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582   -6.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898   -4.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325   -2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4692   -5.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7148   -2.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8160   -3.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8160   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499   -1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7148   -3.6199    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  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 18 19  1  0     0  0
 18 20  1  6     0  0
 19 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
 15 26  1  6     0  0
  7 27  1  6     0  0
  3 28  1  6     0  0
  8 29  1  1     0  0
 10 30  1  1     0  0
  5 31  1  1     0  0
  2 32  1  1     0  0
 13 33  1  1     0  0
 14 34  1  6     0  0
 23 35  1  0     0  0
 11 36  1  6     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 37 39  1  0     0  0
 35 40  1  0     0  0
M  END
> <LM_ID>
LMST01010484

> <COMMON_NAME>
Lobophysterol A

> <SYSTEMATIC_NAME>
25-hydroperoxy,11alpha-acetoxy-cholest-23E-en-3beta,5alpha,6beta-triol

> <FORMULA>
C29H48O7

> <MASS>
508.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HYDCBZFGGFWALK-PGEHXMRVSA-N

> <INCHI>
InChI=1S/C29H48O7/c1-17(8-7-12-26(3,4)36-34)21-9-10-22-20-14-24(32)29(33)15-19(31)11-13-28(29,6)25(20)23(35-18(2)30)16-27(21,22)5/h7,12,17,19-25,31-34H,8-11,13-16H2,1-6H3/b12-7+/t17-,19+,20+,21-,22+,23-,24-,25-,27-,28-,29+/m1/s1

> <SMILES>
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C/C=C/C(OO)(C)C)[C@@]4(C)C[C@@H](OC(C)=O)[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:2;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
170325888

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
2646099

> <CITATION>
30513321

$$$$