Mrv1652305122020032D          

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    1.1922   -1.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6211   -1.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3813    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4767    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6663    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7880    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7719    3.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.5747    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  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 22  1  6  0  0  0
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 16 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0003553

> <DATABASE_NAME>
bmdb

> <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](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/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

> <INCHI_KEY>
UQZIYBXSHAGNOE-XNSRJBNMSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.607179665511424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050654679135956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625796316968836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.6007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003553

> <GENERIC_NAME>
Stachyose

> <SYNONYMS>
beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-Glucopyranoside; D-Stachyose 

$$$$