LMST01020123
  LIPID_MAPS_STRUCTURE_DATABASE

 41 44  0     0  0            999 V2000
    8.3716    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    9.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047    9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1492    9.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936   10.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1492   10.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136   11.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779   10.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423   11.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   10.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9712   11.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680   10.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1492   11.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4406   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8648   12.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    8.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    7.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    6.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    6.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    4.7250    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  2  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
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  6  0  0  0
 14 35  1  6  0  0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  2  0     0  0
 40 30  1  0     0  0
M  END
> <LM_ID>
LMST01020123

> <COMMON_NAME>
Sitosteryl 3E-pentenoate

> <SYSTEMATIC_NAME>
stigmast-5-en-3beta-yl (3E-pentenoate)

> <FORMULA>
C34H56O2

> <MASS>
496.43

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Steryl esters [ST0102]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Sitosteryl-3beta-3E-pentenoate

> <INCHI_KEY>
HBXDXNHQHRWGJR-XWHILYAQSA-N

> <INCHI>
InChI=1S/C34H56O2/c1-8-10-11-32(35)36-27-18-20-33(6)26(22-27)14-15-28-30-17-16-29(34(30,7)21-19-31(28)33)24(5)12-13-25(9-2)23(3)4/h8,10,14,23-25,27-31H,9,11-13,15-22H2,1-7H3/b10-8+/t24-,25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OC(=O)C/C=C/C)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171121125

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Sterols [ST01]

> <ALT_SUB_CLASSES>
Stigmasterols and C24-ethyl derivatives [ST0104]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
61149

> <CITATION>
20671299

$$$$