LMST05020052
  LIPID_MAPS_STRUCTURE_DATABASE

 39 43  0     0  0            999 V2000
    3.6706   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -8.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -8.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -6.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956   -4.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607   -6.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255   -3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555   -3.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555   -4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256   -4.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -8.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -9.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -8.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -6.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645   -6.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -8.5148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -9.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -9.0040    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  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
 14 17  1  0     0  0
 15 18  1  1     0  0
 18 19  1  0     0  0
 18 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
 21 26  1  6     0  0
  2 27  1  1     0  0
  5 28  1  1     0  0
  4 29  1  1     0  0
  3 30  1  1     0  0
 10 30  1  1     0  0
 22 31  1  1     0  0
 13 32  1  1     0  0
  7 33  1  6     0  0
 14 34  1  6     0  0
  8 35  1  1     0  0
 28 36  1  0     0  0
 36 37  2  0     0  0
 36 38  2  0     0  0
 36 39  1  0     0  0
M  END
> <LM_ID>
LMST05020052

> <COMMON_NAME>
Gracilosulfate A

> <SYSTEMATIC_NAME>
4beta,23R-dihydroxy,5beta,6beta-epoxy-campest-3beta-yl-sulfate

> <FORMULA>
C28H48O7S

> <MASS>
528.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4beta,23R-dihydroxy-5beta,6beta-epoxy-24S-methylcholest-3beta-yl sulfate

> <INCHI_KEY>
NVMMLEGZPRKADO-KCLFOZORSA-N

> <INCHI>
InChI=1S/C28H48O7S/c1-15(2)17(4)22(29)13-16(3)19-7-8-20-18-14-24-28(34-24)25(30)23(35-36(31,32)33)10-12-27(28,6)21(18)9-11-26(19,20)5/h15-25,29-30H,7-14H2,1-6H3,(H,31,32,33)/t16-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+/m1/s1

> <SMILES>
C1C[C@H](OS(O)(=O)=O)[C@H](O)[C@@]23O[C@@H]2C[C@@]2([H])[C@]4([H])CC[C@H]([C@H](C)C[C@@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]2([H])[C@@]13C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:1;O4;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171037425

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Sterols [ST01]

> <ALT_SUB_CLASSES>
Ergosterols and C24-methyl derivatives [ST0103]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
6057

> <CITATION>
32872590

$$$$