LMST01040302
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    4.3928   -5.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723   -5.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3928   -7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -5.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -5.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -5.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9111   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092   -2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4295   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -6.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8989   -6.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -3.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -5.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2955   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976   -7.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976   -8.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -8.5160    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  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
  5 18  1  1     0  0
  2 19  1  1     0  0
 13 20  1  1     0  0
 14 17  1  0     0  0
 15 21  1  0     0  0
 21 22  1  0     0  0
 21 23  1  6     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 26 28  1  0     0  0
 25 29  1  1     0  0
  7 30  1  6     0  0
 14 31  1  6     0  0
 15 32  1  6     0  0
  8 33  1  1     0  0
 29 34  1  0     0  0
  9 35  1  1     0  0
 22 36  1  6     0  0
 35 37  1  0     0  0
  4 38  1  1     0  0
M  END
> <LM_ID>
LMST01040302

> <COMMON_NAME>
Verboncin B

> <SYSTEMATIC_NAME>
3beta,4beta, 22alpha-trihydroxy-7beta-methoxy-24beta-ethyl-cholest-5-ene

> <FORMULA>
C30H52O4

> <MASS>
476.39

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3beta,4beta,22R-trihydroxy-7beta-methoxy-sitosterol

> <INCHI_KEY>
ZWFWYLBWXQYBKB-JIDZUTEWSA-N

> <INCHI>
InChI=1S/C30H52O4/c1-8-19(17(2)3)15-25(32)18(4)20-9-10-21-27-22(11-13-29(20,21)5)30(6)14-12-24(31)28(33)23(30)16-26(27)34-7/h16-22,24-28,31-33H,8-15H2,1-7H3/t18-,19+,20+,21-,22-,24-,25+,26-,27-,28+,29+,30+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 30:1;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
28516

> <CITATION>
36272136

$$$$