1245642
  Ketcher 12212314322D 1   1.00000     0.00000     0

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   12.2307   10.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016    9.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0050   10.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1196   10.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366    9.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2704   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1231   11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916   12.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7247   12.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0     0  0
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  3  4  1  0     0  0
  5  6  1  0     0  0
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 18 26  1  1     0  0
 24 27  1  6     0  0
 21 28  1  1     0  0
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 16 30  1  0     0  0
 19 31  1  1     0  0
  9 32  1  6     0  0
 12 33  1  6     0  0
  4 34  1  6     0  0
 30 35  1  0     0  0
 35 36  1  1     0  0
 36 37  2  0     0  0
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 42 43  1  0     0  0
M  END

> <LM_ID>
LMISST0506A155

> <COMMON_NAME>
Ile-betaMCA

> <SYSTEMATIC_NAME>
N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-isoleucine

> <FORMULA>
C30H51NO6

> <MASS>
521.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Amino acid conjugates [ST0506]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <KEGG_ID>
-

> <HMDB_ID>
-

> <YMDB_ID>
-

> <CHEBI_ID>
-

> <CAYMAN_ID>
-

> <PLANTFA_ID>
-

> <SWISSLIPIDS_ID>
-

> <ALT_CLASSES>
-

> <METABOLOMICS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <LIPIDAT_ID>
-

> <STATUS>
Active (generated by computational methods)

> <REFS>
-

$$$$