LMST03020682
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    7.5957    7.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    6.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    6.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    7.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    8.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    9.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    9.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   12.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   12.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472   10.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355   11.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472   12.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   13.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472   13.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807   13.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0139   13.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8806   13.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7471   13.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    6.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6138   13.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4803   13.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4803   14.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6138   15.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7471   14.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3435   13.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2101   13.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3435   12.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2101   12.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   10.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0139   12.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472   14.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    8.0600    0.0000 C   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  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  6  0  0  0
  4 25  1  1  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  6  0  0  0
 17 36  1  6  0  0  0
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  5 38  2  0  0  0  0
M  END
> <LM_ID>
LMST03020682

> <COMMON_NAME>
EB 1213

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-23-oxa-23-[3-(1-hydroxy-1-methylethyl)phenyl]-24,25,26,27-tetranor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

> <FORMULA>
C31H44O4

> <MASS>
480.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
VGFVBXSHQJLSKO-FNHUCILJSA-N

> <INCHI>
InChI=1S/C31H44O4/c1-20(19-35-26-10-6-9-24(17-26)30(3,4)34)27-13-14-28-22(8-7-15-31(27,28)5)11-12-23-16-25(32)18-29(33)21(23)2/h6,9-12,17,20,25,27-29,32-34H,2,7-8,13-16,18-19H2,1,3-5H3/b22-11+,23-12-/t20-,25-,27-,28+,29+,31-/m1/s1

> <SMILES>
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(COC4C=CC=C(C(O)(C)C)C=4)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
168812

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
24779651

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
11348471

$$$$