Mrv0541 05061311592D          

 27 28  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    8.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
QFTPTUOKFIIFJH-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89952260570858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.38395600566666693

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11128427494766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198761382320248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947399

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
96.5908

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0040614

> <GENERIC_NAME>
Dihydroroseoside

> <SYNONYMS>
Dihydroroseoside

$$$$