Mrv2104 06072104182D          

 38 40  0  0  1  0            999 V2000
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   18.6394  -11.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9283  -11.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6394  -12.5895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2172  -11.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9283  -13.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3506  -13.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2172  -12.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5063  -11.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -13.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5063  -13.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7952  -11.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0617   -9.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0617   -9.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506   -8.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7728   -8.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506  -10.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7728  -10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6394   -9.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506   -7.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5257   -9.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6394   -9.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5977   -7.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0617   -7.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1949   -8.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866   -7.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9060   -9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6171   -8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3282   -9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0392   -8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3282   -9.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7921   -9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0392  -10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5032   -8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5032  -10.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5053   -9.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000074

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1

> <INCHI_KEY>
RFWGABANNQMHMZ-AGKURNLASA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.518

> <EXACT_MASS>
540.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005185805987074508

> <JCHEM_AVERAGE_POLARIZABILITY>
53.14925093584947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.11127575566666788

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09263611857756

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284203782971378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
128.21819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5Z,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$