Mrv1652308141918282D          

 54 57  0  0  1  0            999 V2000
   11.6587  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2336  -11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3770   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5191   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7141   -9.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2321  -10.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3731  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0876  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8021  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0889  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8034  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2323  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9468  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8800   -9.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3280   -9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6251  -10.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6613  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9481  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6626  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5632  -11.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7562  -11.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1777  -11.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9847  -12.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9071   -9.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5210   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1001   -9.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2336  -11.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3770  -10.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5191  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8181  -10.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2042  -11.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.0915  -11.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3972  -11.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4591  -10.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3757  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2661  -10.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.8452  -10.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3757  -11.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0902  -10.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9481  -11.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6626  -10.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047  -10.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0112  -10.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9492  -11.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3996  -11.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6521  -10.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6745  -10.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 21 20  1  0  0  0  0
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 31 21  1  0  0  0  0
 32 30  1  0  0  0  0
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 34 24  1  0  0  0  0
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 35 25  1  0  0  0  0
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 37 22  1  0  0  0  0
 37 26  1  0  0  0  0
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 38 41  1  0  0  0  0
 42 23  1  0  0  0  0
 43  5  1  6  0  0  0
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 43 37  1  0  0  0  0
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 34 47  1  6  0  0  0
 35 48  1  6  0  0  0
 49 36  1  0  0  0  0
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 38 51  1  6  0  0  0
 39 52  1  1  0  0  0
 40 53  1  1  0  0  0
 41 54  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093528

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1

> <INCHI_KEY>
JUQORKCNTTYBQT-JWMHQVRSSA-N

> <FORMULA>
C44H80O2

> <MOLECULAR_WEIGHT>
641.122

> <EXACT_MASS>
640.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
86.484264589211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R)-6-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dimethylheptyl hexadecanoate

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
14.754535151000004

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033335371141229

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
198.08870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-6-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dimethylheptyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093528

> <GENERIC_NAME>
campestanyl-16:0

$$$$