Mrv0541 02241212102D          

 51 56  0  0  0  0            999 V2000
    2.0552    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3407    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2316    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2316   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -1.4061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8027   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6262   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.1686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6262    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9461   -5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -6.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6606   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -7.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 50  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB000048

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35,40-42H,14H2,1-2H3,(H3-,36,37,38,39,43,44)/p+1/t25-,29-,30+,31-,35?/m1/s1

> <INCHI_KEY>
GOINLVYYMYVHAQ-CJKUAQFFSA-O

> <FORMULA>
C35H31O16

> <MOLECULAR_WEIGHT>
707.611

> <EXACT_MASS>
707.161209944

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4729436973405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.8002999999999973

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.229448548826924

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.110303758671552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110359166575

> <JCHEM_POLAR_SURFACE_AREA>
244.26999999999995

> <JCHEM_REFRACTIVITY>
183.94189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000048

> <GENERIC_NAME>
p-Coumaroyl vitisin A

$$$$