LMST04010454
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    5.9862   -3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -5.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -5.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -5.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -3.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -5.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514   -5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654   -2.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3982   -2.9212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024   -3.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5334   -1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4309   -3.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -4.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   -4.2865    0.0000 H   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  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  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
 17 14  1  0     0  0
  5 18  2  0     0  0
 15 19  1  1     0  0
 13 20  1  1     0  0
  2 21  1  1     0  0
  8 22  1  1     0  0
  3 23  1  6     0  0
  9 24  1  6     0  0
 12 25  1  6     0  0
 19 26  1  0     0  0
 19 27  1  6     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 31 33  2  0     0  0
 31 34  1  0     0  0
  7 35  1  6     0  0
 14 36  1  6     0  0
M  END
> <LM_ID>
LMST04010454

> <COMMON_NAME>
3-keto-petromyzonol sulfate

> <SYSTEMATIC_NAME>
7alpha,12alpha,24-trihydroxy-5alpha-cholan-3-one-24-sulfate

> <FORMULA>
C24H40O7S

> <MASS>
472.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C24 bile acids, alcohols, and derivatives [ST0401]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3kPZS

> <INCHI_KEY>
OAKDBNNISQJEJA-RTYFXBAISA-N

> <INCHI>
InChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

> <SMILES>
C1CC(=O)C[C@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCOS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:1;O4;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
76966282

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
7757

> <CITATION>
30200427

$$$$