
  Mrv0541 02241203532D          

 56 60  0  0  1  0            999 V2000
    6.2410  -11.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2410  -12.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5265  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -12.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8120  -11.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8120  -12.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0976  -11.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -10.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -12.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -13.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555  -12.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -9.9448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0990  -10.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3845  -11.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6700   -9.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6700  -10.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9555   -9.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -8.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8135  -11.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -9.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9570   -8.2948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9570   -9.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2424   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424   -9.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5280   -8.2948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5280   -9.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8135   -7.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -7.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424  -10.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -9.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8149   -6.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8149   -7.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1004   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004   -7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3859   -6.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3859   -7.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6714   -6.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -5.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   -8.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -7.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6729   -4.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6729   -5.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9583   -4.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583   -6.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2439   -4.9948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2439   -5.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5294   -4.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9583   -7.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3873   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3873   -4.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  7  1  0  0  0  0
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  2 11  1  6  0  0  0
  1 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 17 19  1  1  0  0  0
 20 19  1  0  0  0  0
 18 12  1  6  0  0  0
 16 21  1  1  0  0  0
 14 22  1  6  0  0  0
 13 23  1  6  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  1  1  0  0  0
 31 30  1  0  0  0  0
 29 23  1  6  0  0  0
 27 32  1  1  0  0  0
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 24 34  1  6  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
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 51 50  1  0  0  0  0
 50 52  1  1  0  0  0
 53 52  1  0  0  0  0
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 49 54  1  1  0  0  0
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 46 56  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB12254

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,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>
FTNIPWXXIGNQQF-DWTFCAFKSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
77.12991601684186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-10.015881800666666

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793214948797775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170696573129154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685487729231739

> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013

> <JCHEM_REFRACTIVITY>
165.57659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-maltopentaose

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB12254

> <GENERIC_NAME>
Maltopentaose

$$$$
