LMST03020648
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.6965    8.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115   10.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   10.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815   10.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    9.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   10.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115   11.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   11.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9088   11.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238   11.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   11.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   11.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    8.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846   11.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7688   11.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   10.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   10.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   12.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    7.7243    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3 10  1  6  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
  1 16  2  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 31 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 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 20  1  0  0  0  0
  9 26  1  6  0  0  0
  2 27  1  1  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 11 30  1  6  0  0  0
 16 31  1  0  0  0  0
M  END
> <LM_ID>
LMST03020648

> <COMMON_NAME>
3-epi-vitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3R)-9,10-seco-5,7,10(19)-cholestatrien-3-ol

> <FORMULA>
C27H44O

> <MASS>
384.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QYSXJUFSXHHAJI-UKUADZLSSA-N

> <INCHI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25+,26+,27-/m0/s1

> <SMILES>
C1(=C/C=C2\C(=C)CC[C@@H](O)C\2)/CCC[C@@]2(C)[C@@]([H])([C@@]([H])(C)CCCC(C)C)CC[C@]/12[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
24779639

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$