LMST01080072
  LIPID_MAPS_STRUCTURE_DATABASE

 37 42  0     0  0            999 V2000
    6.6990    7.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509    8.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    9.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7227   10.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4587   10.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5924   10.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509    9.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7227   10.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191    8.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    8.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    9.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    8.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    7.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    7.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    9.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    8.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5924   11.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2555   10.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627   11.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3604   11.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862   11.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2899   12.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1504   11.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2400   12.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1206   12.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579    6.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760   11.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849    6.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771   10.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   10.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0     0  0
  2  6  1  0     0  0
  5  3  1  0     0  0
  3 36  1  0     0  0
 36  4  1  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
  6  7  1  0     0  0
  2 10  1  1     0  0
  5 11  1  1     0  0
  6 12  1  6     0  0
  4 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16  2  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 13 21  1  1     0  0
  4 22  1  6     0  0
  9 23  1  1     0  0
  8 24  1  1     0  0
 25 24  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 28 27  1  0     0  0
 28 29  1  6     0  0
 28 30  1  0     0  0
 23 31  1  6     0  0
 30 32  1  0     0  0
 25 32  1  6     0  0
 19  1  1  1     0  0
 14 33  1  6     0  0
 26 34  1  6     0  0
 15 35  1  6     0  0
 36 37  1  6     0  0
 25 23  1  0     0  0
M  END
> <LM_ID>
LMST01080072

> <COMMON_NAME>
Agavegenin A

> <SYSTEMATIC_NAME>
(25R)-5alpha-spirostan-3beta,6alpha,11alpha,23S-tetrol

> <FORMULA>
C27H44O6

> <MASS>
464.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
LWFDEODDNLNQEZ-HQXMKXGZSA-N

> <INCHI>
InChI=1S/C27H44O6/c1-13-7-22(31)27(32-12-13)14(2)23-21(33-27)10-17-16-9-19(29)18-8-15(28)5-6-25(18,3)24(16)20(30)11-26(17,23)4/h13-24,28-31H,5-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+,27+/m1/s1

> <SMILES>
O[C@@H]1C[C@]2([H])[C@@H](O)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)C[C@@H](O)[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)C[C@H]6O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:1;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178334334

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$