Mrv2104 06072104302D          

 39 41  0  0  1  0            999 V2000
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   10.8040   -9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788   -9.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042   -8.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -9.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293   -9.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -7.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7785  -10.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031  -11.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8279  -11.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276  -12.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775  -12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024  -12.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9092  -14.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899  -14.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804  -14.9581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6555  -14.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2513  -15.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4263  -15.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721  -16.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2680  -17.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971  -16.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9179  -17.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9013  -15.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262  -15.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4707  -14.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4648  -13.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2739  -14.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4230  -12.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1632  -13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7947  -12.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5596  -12.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6797  -11.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0297  -12.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6746  -13.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 16  2  0  0  0  0
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 17 15  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 23  1  0  0  0  0
  1 18  1  0  0  0  0
  1 31  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001496

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(O)(CO)COP(O)(=O)OC[C@@]1([H])OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29O13P/c24-10-17(27)11-33-37(31,32)34-12-19-20(28)21(29)22(30)23(36-19)35-18-5-3-13(4-6-18)1-2-14-7-15(25)9-16(26)8-14/h1-9,17,19-30H,10-12H2,(H,31,32)/b2-1+/t17?,19-,20-,21+,22-,23?/m1/s1

> <INCHI_KEY>
HHGVITMJFMWHCT-MYCDQIJASA-N

> <FORMULA>
C23H29O13P

> <MOLECULAR_WEIGHT>
544.446

> <EXACT_MASS>
544.134577992

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0231071404328402

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19023804656847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.0682805303333337

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.657227366505559

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8908325638864545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483606

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
127.2099

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy(2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$