LMST02030212
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
   10.5663    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    7.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058    7.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058    8.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   10.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058   10.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854   10.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653   10.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854   10.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653   11.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6691   11.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6889   10.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058    9.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066    8.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854    8.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8450   10.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7249   10.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    7.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    8.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5663    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    7.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8450    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5634    8.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5663    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    8.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    9.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    6.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    9.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    9.4867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485   10.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    8.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 22  2  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  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 10  1  0  0  0  0
 10 25  1  0  0  0  0
 25 19  1  0  0  0  0
 19 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 28  1  0  0  0  0
 24 28  1  0  0  0  0
  6 28  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 15  1  6  0  0  0
  2 21  1  1  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
 10 18  1  6  0  0  0
 19 20  1  1  0  0  0
 22 31  1  1  0  0  0
 23 27  1  1  0  0  0
 24 30  1  6  0  0  0
 25 26  1  1  0  0  0
 28 29  1  1  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <LM_ID>
LMST02030212

> <COMMON_NAME>
Ptilosteroid A

> <SYSTEMATIC_NAME>
5alpha-pregn-20-en-2beta,3beta,4beta,15beta,16beta-pentol 2-sulfate

> <FORMULA>
C21H34O8S

> <MASS>
446.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QRMSSNGYWMVNBN-CNBQIQBMSA-N

> <INCHI>
InChI=1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C=C)[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@@H](O)[C@@H](O)[C@H]1OS(O)(=O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
188034

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42640653

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
798311

> <CITATION>
19228002

$$$$