LMST05030014
  LIPID_MAPS_STRUCTURE_DATABASE

 29 32  0     0  0            999 V2000
   10.9401    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853    9.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898    8.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888    8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4923    9.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6444   10.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   10.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339   11.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    7.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    7.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    8.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792   11.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938    7.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898    7.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    9.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887   11.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3244   11.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4898   10.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  1  0  0  0
  9 11  1  1  0  0  0
  4 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  1  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 12 20  1  1  0  0  0
 18 21  1  6  0  0  0
 11 22  1  0  0  0  0
  4 23  1  6  0  0  0
  6 24  1  6  0  0  0
  1 25  1  1  0  0  0
 11 26  2  0  0  0  0
 22 27  1  0  0  0  0
 13 28  1  1  0  0  0
  9 29  1  6  0  0  0
M  END
> <LM_ID>
LMST05030014

> <COMMON_NAME>
Tetrahydrodeoxycortisol

> <SYSTEMATIC_NAME>
3alpha,17,21-trihydroxy-5beta-pregnan-20-one

> <FORMULA>
C21H34O4

> <MASS>
350.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Tetrahydro-11-deoxy Cortisol;  THS; tetrahydro compound S

> <INCHI_KEY>
UPTAPIKFKZGAGM-FAIYVORSSA-N

> <INCHI>
InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1

> <SMILES>
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)CO)CC[C@@]21[H]

> <KEGG_ID>
C14594

> <HMDB_ID>
HMDB0005972

> <CHEBI_ID>
34352

> <ABBREVIATION>
ST 21:1;O4

> <CAYMAN_ID>
26501

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
65555

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
13163152

$$$$