LMST01120003
  LIPID_MAPS_STRUCTURE_DATABASE

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.9820    7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    5.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096    5.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    6.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    8.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408    8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    9.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3191    9.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9855    9.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    8.3870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3661    8.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684    8.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8684    8.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    6.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6958    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    6.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    5.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684    7.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8684    6.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    6.8961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1546    7.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    6.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6958    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408    7.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4408    6.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0644   10.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6472   11.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402   10.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1368    7.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9610    7.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  0  0  0  0
  3 24  1  0  0  0  0
 26 16  1  0  0  0  0
 16 24  1  0  0  0  0
 24  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 22  1  0  0  0  0
 22 20  1  0  0  0  0
 26 22  1  0  0  0  0
  7 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
 20  8  1  0  0  0  0
 14 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
  8 31  1  0  0  0  0
 12  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 11  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 16 17  1  1  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  1  0  0  0
 26 27  1  6  0  0  0
 28 29  2  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <LM_ID>
LMST01120003

> <COMMON_NAME>
gitoxigenin

> <SYSTEMATIC_NAME>
3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide

> <FORMULA>
C23H34O5

> <MASS>
390.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cardanolides and derivatives [ST0112]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
16beta-Hydroxydigitoxigenin

> <INCHI_KEY>
PVAMXWLZJKTXFW-VQMOFDJESA-N

> <INCHI>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1

> <SMILES>
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)[C@@H](O)C[C@]32O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
38105

> <ABBREVIATION>
ST 23:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
348482

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$