LMST03020275
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.3602    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    7.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    7.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   10.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897   13.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   14.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   14.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    8.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   13.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1707   13.9190    0.0000 O   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  6  0  0  0
 26 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020275

> <COMMON_NAME>
(25R)-25,26-dihydroxyvitamin D3

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

> <FORMULA>
C27H44O3

> <MASS>
416.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(25R)-25,26-dihydroxycholecalciferol

> <INCHI_KEY>
QOWCBCXATJITSI-IBLPRGGXSA-N

> <INCHI>
InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,27-/m1/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC[C@](O)(C)CO)([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>
9547439

> <LIPIDBANK_ID>
VVD0302

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
6577424

$$$$