LMST01040265
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    6.5826    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -2.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -3.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -4.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -3.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  4  8  1  1     0  0
  8  9  1  0     0  0
  1 10  1  6     0  0
  1 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 14 13  1  0     0  0
 23 28  1  1     0  0
 15 29  1  1     0  0
 16 31  1  1     0  0
 17 30  1  6     0  0
 14 32  1  6     0  0
 11 33  1  6     0  0
 25 34  2  0     0  0
 21 35  2  0     0  0
 22 36  1  6     0  0
M  END
> <LM_ID>
LMST01040265

> <COMMON_NAME>
Stigmastane-3,6-dione

> <SYSTEMATIC_NAME>
5alpha-Stigmasta-3,6-dione

> <FORMULA>
C29H48O2

> <MASS>
428.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Stigmasterols and C24-ethyl derivatives [ST0104]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HMMVBUVVQLUGQA-UMQMBAGDSA-N

> <INCHI>
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1

> <SMILES>
[C@@H]([C@]1([H])[C@@]2(C)CC[C@]3([H])[C@@]4(C)CCC(=O)C[C@]4([H])C(=O)C[C@@]3([H])[C@]2([H])CC1)(C)CC[C@@H](CC)C(C)C

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0039822

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:2;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13992092

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
13216

> <CITATION>
14971021

$$$$