LMST01160010
  LIPID_MAPS_STRUCTURE_DATABASE

 39 44  0     0  0            999 V2000
    0.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -4.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -4.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -5.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -2.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -4.4998    0.0000 O   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  2  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 18 19  1  0     0  0
 18 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
  3 26  1  1     0  0
 10 26  1  1     0  0
  4 27  1  1     0  0
  1 28  2  0     0  0
 24 29  2  0     0  0
 22 30  1  0     0  0
 23 31  1  0     0  0
 13 32  1  1     0  0
  2 33  1  1     0  0
  8 34  1  1     0  0
  7 35  1  6     0  0
 14 36  1  6     0  0
 18 37  1  0     0  0
 19 38  1  6     0  0
 15 39  1  1     0  0
M  END
> <LM_ID>
LMST01160010

> <COMMON_NAME>
4beta-Hydroxywithanolide E

> <SYSTEMATIC_NAME>
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <FORMULA>
C28H38O8

> <MASS>
502.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UPBUGICUKQIKTJ-KABTZXSUSA-N

> <INCHI>
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1

> <SMILES>
C1(=O)C=C[C@H](O)[C@@]23O[C@@H]2C[C@@]2([H])[C@]4(O)CC[C@@](O)([C@](O)(C)[C@]5([H])OC(=O)C(C)=C(C)C5)[C@@]4(C)CC[C@]2([H])[C@@]13C

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034059

> <CHEBI_ID>
176191

> <ABBREVIATION>
ST 28:6;O8

> <CAYMAN_ID>
27245

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
73621

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
126903

> <CITATION>
1021295

$$$$