LMST02030233
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0     0  0            999 V2000
    5.2126   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -8.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -8.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740   -8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395   -5.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740   -5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -5.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   -7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773   -6.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   -5.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -8.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6439   -4.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -7.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -6.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740   -6.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6439   -7.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761   -4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0849   -3.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -5.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300   -3.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -9.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -5.4354    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
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
  2 18  1  6     0  0
 12 19  1  1     0  0
 17 20  1  0     0  0
 10 21  1  6     0  0
  5 22  1  1     0  0
  9 23  1  1     0  0
 11 24  1  6     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 17 27  1  6     0  0
 20 28  1  6     0  0
  4 29  1  6     0  0
 14 30  1  1     0  0
M  END
> <LM_ID>
LMST02030233

> <COMMON_NAME>
beta-Allocortol

> <SYSTEMATIC_NAME>
5alpha-pregnane-3alpha,11beta,17,20R,21-pentol

> <FORMULA>
C21H36O5

> <MASS>
368.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FFPUNPBUZDTHJI-MSCBHBOZSA-N

> <INCHI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

> <SMILES>
C1C[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@](O)([C@H](O)CO)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185195

> <ABBREVIATION>
ST 21:0;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12304025

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
13825604

$$$$