LMST02030251
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0     0  0            999 V2000
    5.1717   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -6.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -6.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -6.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   -1.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -7.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -4.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -6.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -3.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -2.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619   -6.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  2  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 18 19  1  0     0  0
 18 20  1  6     0  0
 10 21  1  0     0  0
  6 22  1  1     0  0
  5 23  1  1     0  0
  2 24  1  1     0  0
 15 25  1  6     0  0
 13 26  1  1     0  0
  9 27  2  0     0  0
M  END
> <LM_ID>
LMST02030251

> <COMMON_NAME>
Bathoristerone

> <SYSTEMATIC_NAME>
2beta,3beta,6,20R, 22R,25-hexahydroxy-pregn-5,8(9),14-trien-7-one

> <FORMULA>
C21H28O5

> <MASS>
360.19

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MDKHMIPDOCCOFX-RVJNAMBUSA-N

> <INCHI>
InChI=1S/C21H28O5/c1-10(22)11-4-5-12-17-13(6-7-20(11,12)2)21(3)9-16(24)15(23)8-14(21)18(25)19(17)26/h5,10-11,15-16,22-25H,4,6-9H2,1-3H3/t10-,11+,15+,16-,20+,21+/m0/s1

> <SMILES>
C1[C@H](O)[C@H](O)CC2=C(O)C(=O)C3C4=CC[C@]([H])([C@H](C)O)[C@@]4(C)CCC=3[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:4;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119370

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1503182

> <CITATION>
34143640

$$$$