LMST01160091
  LIPID_MAPS_STRUCTURE_DATABASE

 40 46  0     0  0            999 V2000
    4.6682  -10.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682  -11.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555  -11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416  -11.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416  -10.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -9.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293  -11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149  -11.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149  -10.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -9.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -9.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -8.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149   -8.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -8.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0686   -9.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656   -9.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -8.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555  -12.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416   -9.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0686   -7.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293  -10.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -9.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0686   -8.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794   -8.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991  -10.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -7.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411  -12.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129   -6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5037   -6.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0519   -7.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552   -5.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -4.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3795   -5.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -3.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410   -5.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   -6.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -6.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -9.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 21  1  6     0  0
  9 22  1  1     0  0
 12 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  6     0  0
 11 25  1  6     0  0
 12 26  1  1     0  0
  4 27  1  1     0  0
  7 27  1  1     0  0
 20 28  1  0     0  0
 28 29  1  1     0  0
 30 31  1  0     0  0
 30 29  1  1     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 33 35  2  0     0  0
 34 30  1  0     0  0
 34 36  1  1     0  0
 34 37  1  6     0  0
 30 38  1  1     0  0
 20 31  1  0     0  0
 28 39  1  1     0  0
 16 40  1  6     0  0
M  END
> <LM_ID>
LMST01160091

> <COMMON_NAME>
Anomanolide C

> <SYSTEMATIC_NAME>


> <FORMULA>
C28H38O8

> <MASS>
502.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
GOPPAWBPZYOBMY-SALYPZEYSA-N

> <INCHI>
InChI=1S/C28H38O8/c1-23-11-16(17(12-23)35-22(32)26(23,4)33)27(34)20(31)10-15-13-9-21-28(36-21)19(30)6-5-18(29)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-17,19-21,30-31,33-34H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,19+,20-,21-,23-,24+,25+,26+,27-,28-/m1/s1

> <SMILES>
C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)(C5C[C@@]6(C)[C@](O)(C)C(=O)O[C@]5([H])C6)[C@H](O)C[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:6;O8

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44423050

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
180580

> <CITATION>
17417907

$$$$