Mrv0541 02241223282D          

 45 49  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8629   -0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6879   -0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1004   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6879   -2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8629   -2.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4504   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4504   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1004   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9255   -0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1003   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 39 31  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 37 36  1  0  0  0  0
 36 42  1  6  0  0  0
 37 38  1  0  0  0  0
 37 45  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000135

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1

> <INCHI_KEY>
SPWLSDULYCMRFB-VMEISIRMSA-N

> <FORMULA>
C27H26O18

> <MOLECULAR_WEIGHT>
638.4845

> <EXACT_MASS>
638.111914028

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
57.60702264362107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-1.4924632986666664

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.297345751503697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9960779317885855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.732221640717623

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
139.20520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000135

> <GENERIC_NAME>
Luteolin 7-O-diglucuronide

$$$$