LMST03020656
  LIPID_MAPS_STRUCTURE_DATABASE

 38 40  0  0  0  0  0  0  0  0999 V2000
    7.3349   11.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   10.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498   10.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   10.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   11.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498   11.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   10.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350   11.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   11.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    9.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    8.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    7.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    6.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    6.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    6.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498    7.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647   12.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378   12.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472   11.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    9.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    8.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9796   12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4094   12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945   12.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1243   12.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4094   11.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   13.3399    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  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  6  0  0  0
  4 23  1  6  0  0  0
 17 24  2  0  0  0  0
 14 25  1  6  0  0  0
 19 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 16 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
 18 38  1  1  0  0  0
M  END
> <LM_ID>
LMST03020656

> <COMMON_NAME>
1-Hydroxyvitamin D3 diacetate

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

> <FORMULA>
C31H48O4

> <MASS>
484.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JRQYVHHHASBIEU-NQTFQPGQSA-N

> <INCHI>
InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h13-14,20-21,27-30H,4,8-12,15-19H2,1-3,5-7H3/b25-13+,26-14-/t21-,27-,28-,29+,30+,31-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
20839593

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$