Mrv0541 02231220492D          

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   21.3008   -9.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5871   -5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0097   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2289   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8434   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6507   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9070   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024041

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

> <INCHI_KEY>
SJDMTGSQPOFVLR-ZPQCIJQQSA-N

> <FORMULA>
C41H72O2

> <MOLECULAR_WEIGHT>
597.0092

> <EXACT_MASS>
596.553231548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
79.81092947273375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl tetradecanoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
13.144805603

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
185.00589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl myristate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024041

> <GENERIC_NAME>
CE(14:0)

$$$$