LMST01010548
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
   17.2097   11.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097   10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0757    9.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0757    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437    9.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097    8.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9417    8.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6116   11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4776   12.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   12.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097   12.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967    6.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    8.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796   11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   11.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286   11.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286   10.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    8.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    7.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305    9.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305    8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    7.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4673    9.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   10.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625   10.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    7.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137   12.1696    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  1  0     0  0
  2  5  2  0     0  0
  4  6  1  0     0  0
  4  7  1  0     0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11  1  1  0     0  0
 11 13  1  0  0  0  0
  9 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 40  1  6  0  0  0
 24 14  2  0     0  0
 21 15  1  6     0  0
 18 17  1  6  0  0  0
 18 16  1  0  0  0  0
 20 19  1  1  0  0  0
 23 22  1  6  0  0  0
 27 26  1  1  0  0  0
 29 28  1  6  0  0  0
 31 30  1  6  0  0  0
 33 32  1  0  0  0  0
 18 32  1  0  0  0  0
 21 33  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 23  1  0  0  0  0
 23 36  1  0  0  0  0
 21 36  1  0  0  0  0
 37 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 23 27  1  0  0  0  0
 38 25  2  0  0  0  0
 29 38  1  0  0  0  0
 31 29  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  1  0  0  0  0
M  END
> <LM_ID>
LMST01010548

> <COMMON_NAME>
Diaulusterol A

> <SYSTEMATIC_NAME>
25-(3hydroxybutanoyl)-2alpha,3alpha-dihydroxy-cholest-4,7-dien-6-one

> <FORMULA>
C31H48O6

> <MASS>
516.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HVGPOQMKFKPULV-ZAMQEXIGSA-N

> <INCHI>
InChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3/t18-,19?,21-,22+,23+,26+,27-,30-,31-/m1/s1

> <SMILES>
O(C(CCC[C@H]([C@@]1([C@]2(CC[C@@]3([C@]4(C[C@H]([C@H](C=C4C(C=C3[C@@]2(CC1)[H])=O)O)O)C)[H])C)[H])C)(C)C)C(=O)CC(O)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 31:4;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
100965129

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
190916

> <CITATION>
-

$$$$