Mrv1652304212016532D          

 56 60  0  0  1  0            999 V2000
   14.1175  -15.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4030  -16.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4030  -16.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1175  -17.3857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8320  -16.9733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8320  -16.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6885  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6886  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175  -18.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -15.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754  -15.7357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6899  -16.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4045  -15.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4044  -14.9107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6900  -14.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9754  -14.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6899  -16.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1190  -16.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6900  -13.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188  -14.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4045  -13.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4046  -12.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1191  -12.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1191  -11.1980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4046  -10.7856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6901  -11.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6901  -12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756  -10.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4046   -9.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8335  -10.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8335  -12.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2611  -11.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5467  -10.7854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5467   -9.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8321   -9.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1177   -9.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1176  -10.7854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8322  -11.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033   -9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8321   -8.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357  -11.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0683  -12.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3232  -12.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1482  -12.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2837  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6331  -13.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383  -13.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8008  -12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4031  -12.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4031  -11.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706  -12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9741  -16.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
 13 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 24 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 35 34  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  1  0  0  0
 47 53  1  0  0  0  0
 53 51  1  0  0  0  0
 44 45  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
 39 54  1  6  0  0  0
 48 55  1  0  0  0  0
 46 50  1  6  0  0  0
 47 49  1  1  0  0  0
 51 52  1  0  0  0  0
 38 41  1  6  0  0  0
 37 43  1  1  0  0  0
 36 42  1  6  0  0  0
 27 31  1  6  0  0  0
 28 30  1  6  0  0  0
 30 34  1  0  0  0  0
 26 32  1  1  0  0  0
 25 33  1  1  0  0  0
 17 21  1  6  0  0  0
 21 23  1  0  0  0  0
 16 22  1  6  0  0  0
 15 20  1  1  0  0  0
 14 19  1  1  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
  5 10  1  6  0  0  0
  4  9  1  1  0  0  0
  3  8  1  1  0  0  0
  7 56  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005666

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
FLUADVWHMHPUCG-SWPIJASHSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.13994185686781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-9.841341900666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.971733979279708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57075100656541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914922

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
166.01399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005666

> <GENERIC_NAME>
Verbascose

$$$$