Mrv2104 03142313582D          

 39 41  0  0  1  0            999 V2000
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    2.9655    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6802    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2208    2.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2207    1.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5063    1.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7916    1.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6028    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    2.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353    1.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7919    3.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.1603    0.0000 C   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
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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  9 39  1  0  0  0  0
 32 22  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002724

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O14/c1-36-15-9-12(3-6-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-5-14(27)16(8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
CIIXCNAZFFMPGR-UKWNDTRWSA-N

> <FORMULA>
C25H26O14

> <MOLECULAR_WEIGHT>
550.469

> <EXACT_MASS>
550.132255517

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0039902728054653

> <JCHEM_AVERAGE_POLARIZABILITY>
51.7910077541343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.2022267816666665

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4591663940446136

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8557337532361493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279771414696

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
127.4442

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$