LMST03030001
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.4516    6.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    6.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    9.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   11.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   13.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399   12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399   11.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   11.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836   12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   13.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399   13.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   13.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949   14.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9992   14.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367   13.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   14.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2114   13.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9489   14.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2114   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399   10.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   13.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   14.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   15.1308    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
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 20 21  1  6  0  0  0
  3 28  1  6  0  0  0
 14 29  1  6  0  0  0
 17 30  1  6  0  0  0
 20 31  1  1  0  0  0
 24 32  1  6  0  0  0
M  END
> <LM_ID>
LMST03030001

> <COMMON_NAME>
Vitamin D4

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

> <FORMULA>
C28H46O

> <MASS>
398.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D4 and derivatives [ST0303]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
22,23-dihydroergocalciferol

> <INCHI_KEY>
DIPPFEXMRDPFBK-JPWDPSJFSA-N

> <INCHI>
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CC[C@H](C)C(C)C)/C[C@@H](O)C1

> <KEGG_ID>
C18192

> <HMDB_ID>
-

> <CHEBI_ID>
33237

> <ABBREVIATION>
-

> <CAYMAN_ID>
22471

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5460703

> <LIPIDBANK_ID>
VVD0415

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5341

> <CITATION>
22870201

$$$$