LMST03020343
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.3612    6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    7.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    8.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302    9.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   10.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    7.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   12.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   12.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   12.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   12.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   10.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   13.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   13.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   14.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521   13.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6076   14.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   13.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3185   14.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412   14.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   13.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3185   13.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   15.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521   15.5972    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
  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  6  0  0  0
 17 21  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
 26 25  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  6  0  0  0
  3 30  1  6  0  0  0
 10 31  2  0  0  0  0
 25 32  1  0  0  0  0
 22 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020343

> <COMMON_NAME>
(22S)-25-hydroxy-22-methoxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S,22S)-22-methoxy-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

> <FORMULA>
C28H46O3

> <MASS>
430.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22S)-25-hydroxy-22-methoxycholecalciferol

> <INCHI_KEY>
UREXNLQEIRAOKS-UTPIBJKISA-N

> <INCHI>
InChI=1S/C28H46O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-28(5)24(13-14-25(21)28)20(2)26(31-6)15-17-27(3,4)30/h10-11,20,23-26,29-30H,1,7-9,12-18H2,2-6H3/b21-10+,22-11-/t20-,23-,24+,25-,26-,28+/m0/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])[C@@H](OC)CCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547476

> <LIPIDBANK_ID>
VVD0427

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
7318035

$$$$