Mrv1652308141918282D          

 60 63  0  0  1  0            999 V2000
   -8.9563    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2263    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    5.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4964    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    3.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    5.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    5.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    7.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    6.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38  9  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 27  2  0  0  0  0
 39 35  1  0  0  0  0
 40 31  1  0  0  0  0
 40 35  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 42 37  1  6  0  0  0
 43 30  1  0  0  0  0
 41 43  1  0  0  0  0
 44 32  1  0  0  0  0
 41 44  1  0  0  0  0
 45 24  1  0  0  0  0
 46  6  1  6  0  0  0
 46 33  1  0  0  0  0
 46 39  1  0  0  0  0
 44 46  1  0  0  0  0
 47  7  1  6  0  0  0
 47 34  1  0  0  0  0
 47 42  1  0  0  0  0
 43 47  1  0  0  0  0
 48 45  2  0  0  0  0
 40 49  1  0  0  0  0
 49 45  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 37 54  1  6  0  0  0
 38 55  1  1  0  0  0
 40 56  1  1  0  0  0
 41 57  1  6  0  0  0
 42 58  1  1  0  0  0
 43 59  1  1  0  0  0
 44 60  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093537

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
TXNOTJVZNDGTOR-DCBLFMKISA-N

> <FORMULA>
C47H80O2

> <MOLECULAR_WEIGHT>
677.155

> <EXACT_MASS>
676.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
88.86861398723178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
14.930824711000003

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
214.79270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093537

> <GENERIC_NAME>
sitosteryl-18:2

$$$$