LMST03020646
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    7.5958    7.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291    6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291    7.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    9.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1922    8.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291    9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291   10.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   11.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   12.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291   12.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   12.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   11.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   11.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356   11.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   12.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   13.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   10.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140   13.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   13.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140   14.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807   13.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   14.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139   13.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4805   14.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139   12.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4805   13.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842   14.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   14.6675    0.0000 H   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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 12 20  1  1  0  0  0
 11 21  1  6  0  0  0
  2 19  1  1  0  0  0
 18 22  1  6  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  6  0  0  0
 23 32  1  1  0  0  0
M  END
> <LM_ID>
LMST03020646

> <COMMON_NAME>
25-Hydroxy-3-epivitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3R)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

> <FORMULA>
C27H44O2

> <MASS>
400.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JWUBBDSIWDLEOM-UEGFJKGBSA-N

> <INCHI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
34200

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9952843

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
16720650

$$$$