Mrv0541 02241221462D          

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   -2.3734   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB004283

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(OC(C)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3

> <INCHI_KEY>
RKDOFSJTBIDAHX-UHFFFAOYSA-N

> <FORMULA>
C17H27NO6

> <MOLECULAR_WEIGHT>
341.3994

> <EXACT_MASS>
341.183837601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4047916313113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2,3-dihydroxy-2-(propan-2-yl)butanoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.15001041666666667

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.800899082063157

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.34257485559295

> <JCHEM_PKA_STRONGEST_BASIC>
7.21834769958406

> <JCHEM_POLAR_SURFACE_AREA>
96.3

> <JCHEM_REFRACTIVITY>
87.09400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[7-(acetyloxy)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-isopropylbutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004283

> <GENERIC_NAME>
Acetyllycopsamine

$$$$