LMST03020389
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0  0  0  0  0  0  0  0999 V2000
    9.4729    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    8.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    9.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   10.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   11.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   11.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    8.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   12.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   13.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   12.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   11.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   11.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   12.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2973   13.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   13.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2973   14.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   14.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0406   14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   14.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5270   14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2701   14.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0135   14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2701   13.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    6.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   13.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   11.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121   13.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2973   15.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484   13.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848   13.6145    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  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  0  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
 23 34  1  6  0  0  0
 23 35  1  1  0  0  0
M  END
> <LM_ID>
LMST03020389

> <COMMON_NAME>
(23R)-1alpha,23,25-trihydroxy-23-methylvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,23R)-23-methyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,23,25-tetrol

> <FORMULA>
C28H46O4

> <MASS>
446.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(23R)-1alpha,23,25-trihydroxy-23-methylcholecalciferol

> <INCHI_KEY>
IURVMXSCXUBNCV-JRKPWWIESA-N

> <INCHI>
InChI=1S/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/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)C[C@@](C)(O)CC(O)(C)C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
178548

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283796

> <LIPIDBANK_ID>
VVD0473

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$