LMST04030221
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.0265    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4416    8.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295    8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    7.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906   10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    7.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   11.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9058   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9058    9.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7717   11.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5755   11.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4416   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0396   11.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4416    9.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   10.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    6.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6379   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7717   12.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    8.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17  9  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7 12  1  1  0  0  0
  7  1  1  0  0  0  0
 11 28  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 30  3  1  0  0  0  0
 30  2  1  0  0  0  0
 13 14  1  6  0  0  0
 16 19  1  6  0  0  0
 17 18  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 26 28  1  0  0  0  0
 22 27  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  1  0  0  0
 26 25  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 15 34  1  1  0  0  0
M  END
> <LM_ID>
LMST04030221

> <COMMON_NAME>
(25S)-Delta(4)-dafachronic acid

> <SYSTEMATIC_NAME>
(25S)-3-oxocholest-4-en-26-oic acid

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C27 bile acids, alcohols, and derivatives [ST0403]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PSXQJZDFWDKBIP-KMPPVSSLSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

> <SMILES>
C1CC(=O)C=C2CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC[C@H](C)C(=O)O)CC[C@]13[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
71560

> <ABBREVIATION>
ST 27:3;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
SLM:000000139

> <PUBCHEM_COMPOUND_ID>
16734910

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
6239

> <CITATION>
17163670

$$$$