LMST03020494
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
   13.6449    6.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7575    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    6.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7575    8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7575    9.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139    9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   10.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7575   11.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7575   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4701   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4701   11.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1829   11.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1829   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3265   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4701   13.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4701   10.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0775   13.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3265   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1829   14.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0391   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8953   14.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7516   13.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6079   14.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7516   12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3265   14.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3715   14.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5012    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    7.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    7.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    9.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.8975    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
  4 30  2  0  0  0  0
  1 31  1  1  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <LM_ID>
LMST03020494

> <COMMON_NAME>
(5E,10E)-19-(3-carboxylpropyl)vitamin D3

> <SYSTEMATIC_NAME>
(5E,7E,10E)-(3S)-19-(3-carboxylpropyl)-9,10-seco-5,7,10(19)-cholestatrien-3-ol

> <FORMULA>
C31H50O3

> <MASS>
470.38

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5E,10E)-19-(3-carboxylpropyl)cholecalciferol

> <INCHI_KEY>
AVESXZIXJGDLRC-MSWRIHAVSA-N

> <INCHI>
InChI=1S/C31H50O3/c1-22(2)9-7-10-23(3)28-18-19-29-25(12-8-20-31(28,29)4)14-15-26-21-27(32)17-16-24(26)11-5-6-13-30(33)34/h11,14-15,22-23,27-29,32H,5-10,12-13,16-21H2,1-4H3,(H,33,34)/b24-11+,25-14+,26-15+/t23-,27+,28-,29+,31-/m1/s1

> <SMILES>
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]3(C)CCC\2)/C(=C/CCCC(O)=O)/CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547598

> <LIPIDBANK_ID>
VVD0584

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$