LMST03020013
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0     0  0            999 V2000
    9.2715    6.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    6.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    7.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794    9.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    7.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   12.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   12.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0263    8.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   10.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165   13.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   13.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   14.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   14.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   14.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   13.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   14.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   12.9739    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
  1 27  1  1  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <LM_ID>
LMST03020013

> <COMMON_NAME>
1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic acid

> <FORMULA>
C23H34O4

> <MASS>
374.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
calcitroic acid

> <INCHI_KEY>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <INCHI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

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

> <KEGG_ID>
C18230

> <HMDB_ID>
-

> <CHEBI_ID>
47828

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
SLM:000000482

> <PUBCHEM_COMPOUND_ID>
9547273

> <LIPIDBANK_ID>
VVD0014

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
486408

$$$$