Mrv0541 10291206572D          

 25 25  0  0  0  0            999 V2000
   -0.1473   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -6.3240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2907   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -7.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -8.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -7.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  7 24  1  1  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035502

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CO)OC(O[C@H](C#N)C1=CC=CC=C1)C(O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/m1/s1

> <INCHI_KEY>
BQIOAYLGMWMRRP-MPXNVAGNSA-N

> <FORMULA>
C16H19NO8

> <MOLECULAR_WEIGHT>
353.324

> <EXACT_MASS>
353.111066589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6108401665217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.16727685700000022

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.329165573155937

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.976175726113413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049837364232684

> <JCHEM_POLAR_SURFACE_AREA>
135.31

> <JCHEM_REFRACTIVITY>
81.998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0035502

> <GENERIC_NAME>
Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)

> <SYNONYMS>
Sambucus nigra Degraded cyanogenic glycosides

$$$$