LMST01130062
  LIPID_MAPS_STRUCTURE_DATABASE

 34 38  0     0  0            999 V2000
    8.2699    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    7.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699    6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    7.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480    7.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    9.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480   10.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    9.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8261    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8261    9.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   10.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739   10.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    9.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   11.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4998   10.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    6.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480    9.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    7.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6983   11.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6983   12.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1021   12.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1021   11.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   13.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    9.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970    9.5083    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
  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
 17 21  1  6  0  0  0
  3 22  1  1  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
 20 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 20  2  0  0  0  0
 29 32  2  0  0  0  0
 10 19  1  1  0  0  0
 19 33  2  0     0  0
 19 34  1  0     0  0
M  END
> <LM_ID>
LMST01130062

> <COMMON_NAME>
19-carboxy-19-demethyltelocinobufagin

> <SYSTEMATIC_NAME>
3beta,5beta,14beta-trihydroxy-10-carboxybufa-20,22-dienolide

> <FORMULA>
C24H32O7

> <MASS>
432.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
LGVVDJZGLCVYTA-IFUCZAKDSA-N

> <INCHI>
InChI=1S/C24H32O7/c1-21-8-5-17-18(6-9-22(29)12-15(25)4-10-23(17,22)20(27)28)24(21,30)11-7-16(21)14-2-3-19(26)31-13-14/h2-3,13,15-18,25,29-30H,4-12H2,1H3,(H,27,28)/t15-,16+,17-,18+,21+,22-,23+,24-/m0/s1

> <SMILES>
C1[C@]2(C(O)=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
164611781

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30331

> <CITATION>
33882233

$$$$