LMST01130048
  LIPID_MAPS_STRUCTURE_DATABASE

 37 44  0     0  0            999 V2000
    8.4646    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627   10.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    9.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798    8.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4675    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798   11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137   11.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457   11.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457   12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798   10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5868   10.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    9.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   10.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288    7.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    9.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    9.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    7.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137   12.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798   13.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8798   14.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    9.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396    8.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629    8.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    7.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7925    8.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    8.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1 24  1  0     0  0
  2 22  1  0     0  0
 22  3  1  0     0  0
  3 21  1  0     0  0
 27 24  1  0     0  0
 24 21  1  0     0  0
 21  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6 19  1  0     0  0
 27  6  1  0     0  0
  8 27  1  0     0  0
  7  8  1  0     0  0
  7 17  1  0     0  0
 19  9  1  0     0  0
 17 19  1  0     0  0
 15 17  1  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
 15 11  1  0     0  0
 12 11  2  0     0  0
 11 13  1  0     0  0
 30 29  1  0     0  0
 30 14  1  0     0  0
 29 12  1  0     0  0
 13 14  2  0     0  0
 15 16  1  6     0  0
 17 18  1  1     0  0
 19 20  1  1     0  0
 22 23  1  1     0  0
 24 25  1  1     0  0
 25 26  2  0     0  0
 27 28  1  6     0  0
 30 31  2  0     0  0
  6 32  1  1     0  0
  1 33  1  1     0  0
 23 34  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 21 35  1  1     0  0
 10 36  1  1     0  0
  9 36  1  1     0  0
 34 37  1  1     0  0
M  END
> <LM_ID>
LMST01130048

> <COMMON_NAME>
14-deoxy-15beta,16beta-epoxymelianthugenin

> <SYSTEMATIC_NAME>
(1beta,3beta,5beta)-1,3,5-[(1R)-ethylidynetris(oxy)]-14beta-15beta,16beta-epoxy-19-oxo-bufa-20,22-dienolide

> <FORMULA>
C26H30O7

> <MASS>
454.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
AHZCCMUDKCWVKQ-TWAHEIIZSA-N

> <INCHI>
InChI=1S/C26H30O7/c1-23-7-6-16-15(20(23)22-21(30-22)19(23)13-3-4-18(28)29-11-13)5-8-25-10-14-9-17(26(16,25)12-27)32-24(2,31-14)33-25/h3-4,11-12,14-17,19-22H,5-10H2,1-2H3/t14-,15+,16-,17+,19-,20-,21+,22-,23+,24+,25-,26-/m0/s1

> <SMILES>
[C@H]12O[C@]3(C)O[C@@]4(CC[C@]5([H])[C@]([H])(CC[C@]6(C)[C@@]([H])(C7C=CC(=O)OC=7)[C@H]7O[C@H]7[C@]56[H])[C@@]14C=O)C[C@@H](O3)C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:8;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
162647436

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
85230

> <CITATION>
32663024

$$$$