LMST03020296
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.4449    6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    8.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    9.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   11.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   11.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    8.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   12.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   13.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308   12.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308   11.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   11.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   12.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504   13.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308   13.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504   14.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3858   14.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861   14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217   14.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4573   14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1927   14.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1927   13.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    6.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992   13.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349   14.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308   11.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569   13.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504   15.0813    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  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  1  0  0  0  0
 17 20  1  0  0  0  0
 20 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 26  1  0  0  0  0
 25 27  1  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
 10 19  2  0  0  0  0
 20 21  1  6  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  1  0  0  0
M  END
> <LM_ID>
LMST03020296

> <COMMON_NAME>
(25S)-1alpha,25,26-trihydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,25S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol

> <FORMULA>
C27H44O4

> <MASS>
432.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(25S)-1alpha,25S,26-trihydroxycholecalciferol

> <INCHI_KEY>
LUMQIGNPUDCMLN-SEZLTJOTSA-N

> <INCHI>
InChI=1S/C27H44O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283758

> <LIPIDBANK_ID>
VVD0323

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9913

> <CITATION>
-

$$$$