LMST03020362
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.4541    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    7.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419    8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    9.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   10.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207   11.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207   12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   12.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541    8.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   13.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207   14.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   13.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   12.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888   12.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888   13.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661   14.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2634    9.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661   15.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   15.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   15.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425   15.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4807   15.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186   15.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9570   15.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186   14.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2634    7.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279   14.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   11.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   14.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661   15.9208    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  1  0  0  0
  2 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
 25 31  1  0  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  6  0  0  0
M  END
> <LM_ID>
LMST03020362

> <COMMON_NAME>
2beta-methyl-3-epi-20-epi-1beta,25-dihydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1R,2R,3S,20S)-2-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C28H46O3

> <MASS>
430.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
2beta-methyl-3-epi-20-epi-1beta,25-dihydroxycholecalciferol

> <INCHI_KEY>
PSWKLSOBPNHZSY-WIDHIJGDSA-N

> <INCHI>
InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20+,23+,24-,25-,26-,28+/m0/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)CCCC(O)(C)C)/C[C@H](O)[C@H]1C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283790

> <LIPIDBANK_ID>
VVD0446

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
9873502

$$$$