LMST01010547
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    8.4646    9.3604    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
   11.0625    7.8604    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   10.8605    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
   12.8796    9.0515    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
    7.5985    8.8604    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    7.8604    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
    9.3305    8.8604    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    7.8604    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
   10.1966    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
   11.9286    9.3604    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   11.3605    0.0000 C   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
   13.7456   11.1695    0.0000 H   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
   12.8796   11.6696    0.0000 C   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
   17.2097   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
   13.7456   12.1696    0.0000 C   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
   17.2097   11.1696    0.0000 O   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
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  9 11  1  0  0  0  0
 11  2  1  0  0  0  0
  2 15  2  0  0  0  0
 17 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3  4  2  0  0  0  0
 19  4  1  0  0  0  0
 17  4  1  0  0  0  0
  6 17  1  0  0  0  0
  5  6  1  0  0  0  0
 20  5  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19  7  1  0  0  0  0
 22  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11 12  1  6  0  0  0
 13 14  1  1  0  0  0
 17 18  1  6  0  0  0
 20 21  1  1  0  0  0
 22 25  1  0  0  0  0
 22 23  1  6  0  0  0
 25 24  1  6  0  0  0
 25 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 19 32  1  6     0  0
 29 33  1  0     0  0
 16 34  2  0     0  0
M  END
> <LM_ID>
LMST01010547

> <COMMON_NAME>
Diaulusterol B

> <SYSTEMATIC_NAME>
2alpha,3alpha,25-trihydroxy-cholest-4,7-dien-6-one

> <FORMULA>
C27H42O4

> <MASS>
430.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NKTPHQGGTBBIOB-LDEZCDJPSA-N

> <INCHI>
InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3/t16-,18-,19+,20+,23+,24-,26-,27-/m1/s1

> <SMILES>
C1[C@@]2(C)C(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@@H](CCCC(O)(C)C)C)=C[C@H](O)[C@@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44445498

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
190916

> <CITATION>
-

$$$$