Mrv0541 02241217392D          

 37 42  0  0  0  0            999 V2000
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   -2.2014    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6208    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    1.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6208    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8916    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB020440

> <DATABASE_NAME>
foodb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)

> <INCHI_KEY>
XKXOQMAKWNRIFD-UHFFFAOYSA-N

> <FORMULA>
C25H36O12

> <MOLECULAR_WEIGHT>
528.5461

> <EXACT_MASS>
528.220676616

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.56952028829355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.2249872410000013

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.19659004518244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.932165866116017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423635071

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
119.94039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020440

> <GENERIC_NAME>
16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-glucoside

$$$$