LMST01031172
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    8.2662    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    7.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    6.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    6.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    7.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042    7.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    9.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0177    9.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0177    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8936    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8936    9.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558    9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0177   10.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042    8.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558   10.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0738   11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7061   11.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4563   10.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   11.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   10.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7073   11.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   10.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5632   10.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558   11.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297   12.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800    8.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    7.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0177    7.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5567    8.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    8.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2185    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452    6.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775    9.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  1  0  0  0
  3 30  1  1  0  0  0
 24 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 14 34  1  6  0  0  0
 35 36  2  0     0  0
 35 37  1  0     0  0
  7 38  1  1     0  0
 16 39  1  1     0  0
 39 35  1  0     0  0
M  END
> <LM_ID>
LMST01031172

> <COMMON_NAME>
Penicisteroid C

> <SYSTEMATIC_NAME>
16beta-acetoxy-ergosta-22E-en-3beta,7beta-diol

> <FORMULA>
C30H48O4

> <MASS>
472.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
16beta-acetoxy-3beta,,7beta-dihydroxyergost-5,22E-diene

> <INCHI_KEY>
GJFQIFBVBBBUHY-KKCIKAFESA-N

> <INCHI>
InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)28-26(34-20(5)31)16-24-27-23(11-13-30(24,28)7)29(6)12-10-22(32)14-21(29)15-25(27)33/h8-9,15,17-19,22-28,32-33H,10-14,16H2,1-7H3/b9-8+/t18-,19+,22-,23-,24-,25-,26-,27+,28-,29-,30-/m0/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@H](OC(C)=O)C[C@@]4([H])[C@]3([H])[C@@H](O)C=C2C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 30:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120957

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
285508

> <CITATION>
29902496

$$$$