LMST03020580
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.3536    6.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    6.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    8.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226    9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226   10.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   11.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536    7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   12.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226   12.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   12.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   11.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816   11.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816   12.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   12.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   13.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   10.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   13.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815   14.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   13.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   14.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404   13.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934   14.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404   12.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   14.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772   14.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934   13.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0593    6.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   13.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934   12.4221    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
  1 10  1  0  0  0  0
  5 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
 14 19  1  6  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  6  0  0  0
 10 29  2  0  0  0  0
  3 30  1  6  0  0  0
  1 31  1  1  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <LM_ID>
LMST03020580

> <COMMON_NAME>
25-hydroxy-1alpha-hydroxymethyl-26,27-dimethyl-16,17-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3S)-1-hydroxymethyl-26,27-dimethyl-9,10-seco-5,7,10(19),16-cholestatetraene-3,25-diol

> <FORMULA>
C30H48O3

> <MASS>
456.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
25-hydroxy-1alpha-hydroxymethyl-26,27-dimethyl-16,17-didehydrocholecalciferol

> <INCHI_KEY>
SJYYYLWRBNUXAW-XLFNBUTHSA-N

> <INCHI>
InChI=1S/C30H48O3/c1-6-30(33,7-2)17-8-10-21(3)27-14-15-28-23(11-9-16-29(27,28)5)12-13-24-18-26(32)19-25(20-31)22(24)4/h12-14,21,25-26,28,31-33H,4,6-11,15-20H2,1-3,5H3/b23-12+,24-13-/t21-,25-,26-,28+,29-/m1/s1

> <SMILES>
[C@@H]1(CO)C(=C)/C(=C\C=C2\[C@]3([H])CC=C([C@@](C)([H])CCCC(O)(CC)CC)[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547675

> <LIPIDBANK_ID>
VVD0681

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$