LMST05020058
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
    3.6703   -6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -6.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -6.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -6.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648   -4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -6.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -4.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -6.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -3.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3193   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -4.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -8.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -6.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -6.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -5.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -8.5140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -9.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -6.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -4.0963    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  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  1  0     0  0
 15 18  1  0     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
 13 30  1  1     0  0
  7 31  1  6     0  0
 14 32  1  6     0  0
  8 33  1  1     0  0
 28 34  1  0     0  0
 34 35  2  0     0  0
 34 36  2  0     0  0
 34 37  1  0     0  0
 22 38  1  1     0  0
 17 39  1  1     0  0
 15 40  1  6     0  0
M  END
> <LM_ID>
LMST05020058

> <COMMON_NAME>
Gracilosulfate G

> <SYSTEMATIC_NAME>
4beta,15beta,23R-trihydroxy-24S-methylenecholest-5-en-3beta-yl-sulfate

> <FORMULA>
C28H48O7S

> <MASS>
528.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WKGNAMBDZSCHHJ-UGBNYXRMSA-N

> <INCHI>
InChI=1S/C28H48O7S/c1-15(2)17(4)22(29)13-16(3)21-14-23(30)25-18-7-8-20-26(31)24(35-36(32,33)34)10-12-27(20,5)19(18)9-11-28(21,25)6/h8,15-19,21-26,29-31H,7,9-14H2,1-6H3,(H,32,33,34)/t16-,17+,18-,19+,21-,22-,23-,24+,25-,26-,27-,28-/m1/s1

> <SMILES>
C1C[C@H](OS(O)(=O)=O)[C@H](O)C2=CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]([H])([C@H](C)C[C@@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120307

> <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

$$$$