LMST01010629
  LIPID_MAPS_STRUCTURE_DATABASE

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.1581   -7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -9.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -9.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -9.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -5.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   -6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   -7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390   -7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390   -6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922   -5.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   -5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -7.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019   -4.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6497   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4070   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1644   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9217   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6793   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9217   -5.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052   -5.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922   -4.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -9.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -9.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -7.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -8.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   -8.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7058   -5.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517  -10.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5468   -8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8655   -9.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8655  -10.6253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825  -10.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237  -10.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8655  -11.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 14 34  1  6  0  0  0
 16 35  1  1     0  0
  6 36  1  1     0  0
 15 37  1  6     0  0
  7 38  1  6     0  0
 38 39  1  0     0  0
 39 40  2  0     0  0
 39 41  2  0     0  0
 39 42  1  0     0  0
M  END
> <LM_ID>
LMST01010629

> <COMMON_NAME>
Maculasteroid A

> <SYSTEMATIC_NAME>
Cholestane-3beta,5alpha,6beta,7alpha,15alpha,16beta-hexol 15-sulfate

> <FORMULA>
C27H48O9S

> <MASS>
548.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UOXOIBXCGGXGCF-NHETVHEMSA-N

> <INCHI>
InChI=1S/C27H48O9S/c1-14(2)7-6-8-15(3)19-21(29)22(30)20-18-17(10-11-25(19,20)4)26(5)12-9-16(28)13-27(26,32)24(31)23(18)36-37(33,34)35/h14-24,28-32H,6-13H2,1-5H3,(H,33,34,35)/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3([H])[C@H](OS(O)(=O)=O)[C@@H](O)[C@@]2(O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:0;O6;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178334361

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Steroid conjugates [ST05]

> <ALT_SUB_CLASSES>
Sulfates [ST0502]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
60584

> <CITATION>
41794352

$$$$