CDK     1018121544

 38 42  0  0  0  0  0  0  0  0999 V2000
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   -2.7116  -10.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255  -10.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -8.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -9.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7079   -8.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -8.8617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9929   -9.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2799  -10.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -9.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -8.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5664   -8.8583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5677   -7.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -7.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1418   -8.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8586   -7.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5685   -7.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1825   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -6.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7434   -5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1381  -10.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710  -10.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3  2  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 24  1  6  0  0  0 
  4  6  1  0  0  0  0 
 11 25  1  6  0  0  0 
  5  2  1  0  0  0  0 
 16 26  1  6  0  0  0 
  2  8  1  0  0  0  0 
 19 27  1  6  0  0  0 
  7  6  1  0  0  0  0 
 23 28  1  6  0  0  0 
 11 14  1  0  0  0  0 
  7 29  1  1  0  0  0 
 12 16  1  0  0  0  0 
 12 30  1  1  0  0  0 
 15 13  1  0  0  0  0 
 15 31  1  1  0  0  0 
 13 14  1  0  0  0  0 
 20 32  1  1  0  0  0 
 15 16  1  0  0  0  0 
 28 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 28 34  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5 35  1  1  0  0  0 
 35 36  1  0  0  0  0 
  2  1  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 19  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <ID>
CHEBI:69744

> <NAME>
lupeol acetate

> <STAR>
2

> <SECONDARY_ID>
CHEBI:6571

> <SYNONYM>
Lupeol acetate; 3-Acetyllupeol; (3beta)-Lup-20(29)-en-3-yl acetate

> <FORMULA>
C32H52O2; C32H52O2

> <MASS>
468.75410

> <MONOISOTOPIC_MASS>
468.39673

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]

> <INCHI>
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

> <INCHIKEY>
ODSSDTBFHAYYMD-YOJQYFTNSA-N

> <CAS_REGISTRY_NUMBER>
1617-68-1

> <KEGG_COMPOUND_ACCESSION>
C08630

> <KNAPSACK_ACCESSION>
C00003750

> <PUBMED_CITATION>
21619045

$$$$