LMST01020144
  LIPID_MAPS_STRUCTURE_DATABASE

 49 53  0     0  0            999 V2000
    3.7372    6.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    8.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    6.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    6.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    8.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    9.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    8.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    8.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    9.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   10.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    8.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   10.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205   10.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    8.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    7.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865    7.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    5.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   11.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   12.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154   12.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154   11.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   13.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    6.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    6.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    6.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5244    6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    6.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9808    6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    7.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    6.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    9.8667    0.0000 O   0  0  0  0  0  0  0  0  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 10  1  0  0  0  0
 10 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 18  1  0  0  0  0
 18 21  1  0  0  0  0
  2 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
  9 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 11 20  1  1  0  0  0
 18 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 15 25  1  1  0  0  0
  6 26  1  1  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 21  2  0  0  0  0
 29 32  2  0  0  0  0
  4  1  1  1  0  0  0
 48  1  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
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 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 46 45  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
 12 49  1  6     0  0
M  END
> <LM_ID>
LMST01020144

> <COMMON_NAME>
3-(14-Hydroxy-tetradecanoyl)gamabufotalin

> <SYSTEMATIC_NAME>
3beta,11alpha,14beta-trihydroxy-5beta-bufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate

> <FORMULA>
C38H60O7

> <MASS>
628.43

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Steryl esters [ST0102]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Gamabufotalin-3-(14-Hydroxy-tetradecanoic acid) ester; Gamabufotalin-3-(14-Hydroxy-tetradecanoate)

> <INCHI_KEY>
HNFIKQWUZVVJJB-JVKZALJLSA-N

> <INCHI>
InChI=1S/C38H60O7/c1-36-21-19-29(45-34(42)14-12-10-8-6-4-3-5-7-9-11-13-23-39)24-28(36)16-17-31-35(36)32(40)25-37(2)30(20-22-38(31,37)43)27-15-18-33(41)44-26-27/h15,18,26,28-32,35,39-40,43H,3-14,16-17,19-25H2,1-2H3/t28-,29+,30-,31-,32-,35-,36+,37-,38+/m1/s1

> <SMILES>
O(C(=O)CCCCCCCCCCCCCO)[C@@H]1C[C@]2([H])[C@@](C)([C@@]3([H])[C@H](O)C[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC2)CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Sterols [ST01]

> <ALT_SUB_CLASSES>
Bufanolides and derivatives [ST0113]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30331

> <CITATION>
39051843

$$$$