LMST03020193
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    9.2261    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    7.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    8.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    9.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954   10.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    7.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   12.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954   12.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   12.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   12.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861   12.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   13.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9674    8.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406   10.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   13.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861   13.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7314   14.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861   14.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433   14.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   13.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4221   14.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2674   13.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   14.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2674   12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   13.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   12.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128   12.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    6.3784    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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 27 33  1  1  0  0  0
 33 31  1  0  0  0  0
 31 34  1  4  0  0  0
  1 35  1  1  0  0  0
M  END
> <LM_ID>
LMST03020193

> <COMMON_NAME>
(23S,25R)-1alpha,25-dihydroxyvitamin D3 26,23-lactol

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,23S,25R)-1,3,25-trihydroxy-9,10-seco- 5,7,10,(19)-cholestatrieno-26,23-lactol

> <FORMULA>
C27H42O5

> <MASS>
446.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(23S,25R)-1alpha,25-dihydroxycholecalciferol 26,23-lactol

> <INCHI_KEY>
IYBKBIPCYPEBEW-VYZDORMZSA-N

> <INCHI>
InChI=1S/C27H42O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-25,28-31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,25?,26-,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C[C@@H]4OC(O)[C@@](O)(C)C4)([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>
9547404

> <LIPIDBANK_ID>
VVD0211

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9031

> <CITATION>
3034884

$$$$