LMST01031214
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    5.1227   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -5.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931   -2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068   -2.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -5.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9772   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6909   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9772    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5499   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572   -1.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -5.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -5.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338   -4.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -4.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -6.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120   -5.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -6.2892    0.0000 C   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  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 12 15  1  0     0  0
  5 16  2  0     0  0
  2 17  1  1     0  0
 11 18  1  1     0  0
 13 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
 22 26  1  6     0  0
 19 27  1  6     0  0
 13 28  1  6     0  0
 29  3  1  0     0  0
  2  7  1  0     0  0
  8 29  1  0     0  0
  8 30  1  6     0  0
 12 31  1  6     0  0
  7 32  1  6     0  0
 30 33  2  0     0  0
 30 34  1  0     0  0
 34 35  1  0     0  0
M  END
> <LM_ID>
LMST01031214

> <COMMON_NAME>
Calvatianone

> <SYSTEMATIC_NAME>


> <FORMULA>
C28H42O4

> <MASS>
442.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Ergosterols and C24-methyl derivatives [ST0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PIWJMZVMDHMDSK-AXPXSSQCSA-N

> <INCHI>
InChI=1S/C28H42O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-26(21,5)15-13-23-27(6)14-12-20(29)16-24(27)32-28(22,23)25(30)31-7/h8-9,16-19,21-23H,10-15H2,1-7H3/b9-8+/t18-,19+,21+,22+,23+,26+,27+,28+/m0/s1

> <SMILES>
C1CC(=O)C=C2O[C@]3(C(OC)=O)[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:4;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119432

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
68761

> <CITATION>
32940037

$$$$