LMST03020390
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    9.3620    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309   10.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   13.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   10.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930   13.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   14.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880   14.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8982   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3212   14.4182    0.0000 C   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
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
  3 24  1  6  0  0  0
 10 25  2  0  0  0  0
  1 26  1  1  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020390

> <COMMON_NAME>
1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-22-(3-methylphenyl)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

> <FORMULA>
C29H40O2

> <MASS>
420.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol

> <INCHI_KEY>
BEYXEXVZPQAKRU-VKCKWODRSA-N

> <INCHI>
InChI=1S/C29H40O2/c1-19-7-5-8-22(15-19)16-20(2)26-12-13-27-23(9-6-14-29(26,27)4)10-11-24-17-25(30)18-28(31)21(24)3/h5,7-8,10-11,15,20,25-28,30-31H,3,6,9,12-14,16-18H2,1-2,4H3/b23-10+,24-11-/t20-,25-,26-,27+,28+,29-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](CC4C=C(C)C=CC=4)(C)[H])([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
168604

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547499

> <LIPIDBANK_ID>
VVD0474

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$