LMST02020081
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.7588    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907   10.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927    8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3568    9.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3568    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    7.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    8.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    7.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    6.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9549    8.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  6  0  0  0
  2  1  1  0  0  0  0
 21  2  1  0  0  0  0
  2 20  1  1  0  0  0
 10  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 18 23  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <LM_ID>
LMST02020081

> <COMMON_NAME>
testolic acid

> <SYSTEMATIC_NAME>
13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid

> <FORMULA>
C19H28O4

> <MASS>
320.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C19 steroids (androgens) and derivatives [ST0202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Testolate; testolic acid

> <INCHI_KEY>
KMUJXIPRPXRPTP-DZBHQSCQSA-N

> <INCHI>
InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1

> <SMILES>
[C@]12([C@@]3(C)CCC(=O)C=C3CC[C@@]1([H])[C@]([H])(CCC(O)=O)[C@](O)(C)CC2)[H]

> <KEGG_ID>
C01618

> <HMDB_ID>
-

> <CHEBI_ID>
17525

> <ABBREVIATION>
ST 19:2;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
439534

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5044

> <CITATION>
14065962

$$$$