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Showing metabocard for Maltodecaose (HMDB0012999)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:22 UTC
Update Date2021-09-14 15:44:41 UTC
HMDB IDHMDB0012999
Secondary Accession Numbers
  • HMDB12999
Metabolite Identification
Common NameMaltodecaose
DescriptionMaltodecaose is a polysaccharide with 10 units of glucose and belongs to maltodextrins. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spraydried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavorless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with a(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. (The higher the DE value, the shorter the glucose chains, the higher the sweetness and the higher the solubility.) Above DE 20, the European Union's CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins.
Structure
Data?1582753082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012999 (Maltodecaose)


  Mrv0541 02251208132D          

111120  0  0  1  0            999 V2000
   10.8195  -15.7710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6445  -15.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070  -16.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0570  -16.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8195  -17.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5820  -16.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445  -17.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8820  -16.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070  -17.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0570  -17.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945  -17.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104  -12.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8355  -12.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979  -13.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0104  -14.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7729  -13.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355  -14.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0730  -13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979  -14.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480  -14.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855  -14.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2608   -6.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0858   -6.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8483   -6.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8483   -7.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4983   -7.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2608   -8.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0233   -7.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -8.1594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0858   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108   -6.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108   -5.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8483   -8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983   -8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0233   -4.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -8.8739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3733   -6.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3733   -7.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733   -4.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7358   -8.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7358   -9.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5483   -6.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   -8.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608   -8.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -7.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233  -10.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8982   -6.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0012999 (Maltodecaose)

HMDB0012999
     RDKit          3D
Maltodecaose
213222  0  0  0  0  0  0  0  0999 V2000
   -4.3863    1.4383   -4.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.2627   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    2.6056   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5373    3.3936   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.5342   -1.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9132    4.3630   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8484    5.3714   -1.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0384    6.1119    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6563    7.4537   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794    8.2363    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    5.4338    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0729    5.0946    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7167    4.2676    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8141    4.9266    2.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4597    4.9922    3.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2544    5.9547    4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6460    6.0286    5.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3611    3.7135    4.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5261    2.9640    4.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1807    1.6298    3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2691    0.7830    4.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9709    0.0086    5.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7442    0.7868    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7285    1.2127    3.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501   -0.4292    6.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0094   -1.2353    6.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4409   -2.5341    6.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012999 (Maltodecaose)


  Mrv0541 02251208132D          

111120  0  0  1  0            999 V2000
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101 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0012999

> <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[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)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/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1

> <INCHI_KEY>
RJQKKZNUWRIHCS-VBNQBVOGSA-N

> <FORMULA>
C60H102O51

> <MOLECULAR_WEIGHT>
1639.4213

> <EXACT_MASS>
1638.538798986

> <JCHEM_ACCEPTOR_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
153.545752673736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)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>
-2.22

> <JCHEM_LOGP>
-18.870060028999998

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.640739964535532

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065882048

> <JCHEM_POLAR_SURFACE_AREA>
822.7300000000005

> <JCHEM_REFRACTIVITY>
327.6430999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012999 (Maltodecaose)

HMDB0012999
     RDKit          3D
Maltodecaose
213222  0  0  0  0  0  0  0  0999 V2000
   -4.3863    1.4383   -4.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.2627   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    2.6056   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5373    3.3936   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.5342   -1.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9132    4.3630   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8484    5.3714   -1.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0384    6.1119    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6563    7.4537   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794    8.2363    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068    5.4338    0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0729    5.0946    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7167    4.2676    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8141    4.9266    2.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4597    4.9922    3.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2544    5.9547    4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6460    6.0286    5.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3611    3.7135    4.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5261    2.9640    4.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1807    1.6298    3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2691    0.7830    4.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9709    0.0086    5.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7442    0.7868    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7285    1.2127    3.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501   -0.4292    6.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0094   -1.2353    6.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4409   -2.5341    6.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4894   -2.9989    8.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1229   -3.4027    8.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0727   -2.3794    8.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469   -2.8569    8.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2012   -3.6243    9.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4786   -3.9982   10.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2880   -4.6002   11.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0114   -5.0152    9.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0149   -5.9677    9.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -4.2832    8.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6686   -3.9258    8.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1258   -1.3617    5.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1628   -2.6569    5.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3340   -0.3024    4.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6290    0.2212    4.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5600    3.3567    3.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2027    2.2190    2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1204    4.2570    1.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1040    5.2752    1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0484    4.3736   -0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9121    2.9829   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392    4.9031   -1.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8163    5.9129   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    4.9207   -0.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3798    4.2483    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    4.7348   -1.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4578    5.5615   -2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    3.2876   -2.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1258    2.7496   -1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.1222   -2.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8588    0.9040   -1.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.1494   -2.2798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5331   -0.7051   -3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.4288   -3.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    0.7953   -2.7458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3439    0.9040   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.2197   -2.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9132   -0.5695   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -1.5091   -1.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2037   -2.7365   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -3.6569   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.9512   -2.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2063   -1.4452   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -2.2075   -2.9415 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2457   -3.4394   -2.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -3.3912   -1.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7538   -4.7192   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   -5.7230   -2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -3.2087   -3.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6110   -2.3683   -2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -2.8847   -2.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4918   -2.8809   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5618   -1.9779   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0191   -1.9648   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -1.0794    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6493   -2.5344   -2.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8680   -1.9118   -2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8953   -2.8091   -1.9536 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6323   -2.4242   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6853   -1.5653   -1.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2611   -0.9884    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7186   -2.0483    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7976   -2.2642   -1.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4387   -1.3279   -2.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1909   -3.3596   -2.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2554   -4.5444   -2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7826   -2.9722   -3.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8478   -1.8227   -3.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1353   -2.5345   -3.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3268   -3.7905   -4.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6829   -2.1924   -3.9012 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5202   -0.8153   -3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -2.5270   -4.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0658   -3.4950   -4.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   -1.4477   -3.5750 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7534   -0.8101   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.5632   -2.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8534    1.1271   -3.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.2002   -2.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5493    2.3244   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.1951   -3.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4248    2.2375   -4.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    2.9264   -2.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8023    2.9683   -1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    2.0478   -4.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.6960   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    0.6879   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    2.3478   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    5.3878   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    6.0860   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    6.3731    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6516    7.3119   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0564    8.0027   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7468    8.3608    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6290    6.0493    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8994    5.9641    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3973    5.3940    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0980    6.9822    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3009    5.7311    4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1972    5.5220    6.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9147    2.9270    5.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5194    1.2748    5.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644   -0.8908    4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756    0.0900    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5759    1.5998    5.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9477    0.4683    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3890   -0.9775    7.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9529   -2.2237    8.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012999 (Maltodecaose)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
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HETATM   71  O   UNK     0      32.127 -12.563   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      29.817 -13.897   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      34.437 -13.897   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      34.437 -16.565   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.647 -17.898   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.667 -12.563   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      29.047 -12.563   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      35.977 -13.897   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      15.187 -17.898   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      12.877 -19.232   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      34.437 -11.230   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      15.957 -19.232   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.647 -20.566   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      11.337 -19.232   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      33.667  -9.896   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.187 -20.566   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.497 -19.232   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      12.877 -21.899   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      32.127  -9.896   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      34.437  -8.562   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      15.957 -21.899   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      18.267 -20.566   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      31.357  -8.562   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      31.357 -11.230   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      33.667  -7.229   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      35.977  -8.562   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      32.127  -7.229   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      29.817 -11.230   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      34.437  -5.895   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      31.357  -5.895   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      23.573 -35.377   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      25.113 -35.377   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      22.803 -36.710   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      25.883 -36.710   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      23.573 -38.044   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      21.263 -36.710   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      25.113 -38.044   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      27.423 -36.710   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      22.803 -39.378   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      25.883 -39.378   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      28.193 -38.044   0.000  0.00  0.00           O+0
CONECT    1    2    3   21                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3    9    7                                                  
CONECT    6    3                                                            
CONECT    7    4   10    5                                                  
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    7  101                                                       
CONECT   11    8                                                            
CONECT   12   13   14   91                                                  
CONECT   13   12   15                                                       
CONECT   14   12   16   17                                                  
CONECT   15   13   18   19                                                  
CONECT   16   14   20   18                                                  
CONECT   17   14                                                            
CONECT   18   15   21   16                                                  
CONECT   19   15   22                                                       
CONECT   20   16                                                            
CONECT   21   18    1                                                       
CONECT   22   19                                                            
CONECT   23   24   25   26                                                  
CONECT   24   23   27   28                                                  
CONECT   25   23   29                                                       
CONECT   26   23   30   31                                                  
CONECT   27   24   32                                                       
CONECT   28   24   33                                                       
CONECT   29   25   34   35                                                  
CONECT   30   26   36   32                                                  
CONECT   31   26                                                            
CONECT   32   27   37   30                                                  
CONECT   33   28                                                            
CONECT   34   29   38                                                       
CONECT   35   29   39   40                                                  
CONECT   36   30                                                            
CONECT   37   32   41                                                       
CONECT   38   34   42   43                                                  
CONECT   39   35   44   42                                                  
CONECT   40   35                                                            
CONECT   41   37   45   46                                                  
CONECT   42   38   47   39                                                  
CONECT   43   38   48                                                       
CONECT   44   39                                                            
CONECT   45   41   49   50                                                  
CONECT   46   41   51   52                                                  
CONECT   47   42   53                                                       
CONECT   48   43                                                            
CONECT   49   45   54                                                       
CONECT   50   45   55                                                       
CONECT   51   46   56   54                                                  
CONECT   52   46                                                            
CONECT   53   47   57   58                                                  
CONECT   54   49   59   51                                                  
CONECT   55   50                                                            
CONECT   56   51                                                            
CONECT   57   53   60                                                       
CONECT   58   53   61   62                                                  
CONECT   59   54   63                                                       
CONECT   60   57   64   65                                                  
CONECT   61   58   66   64                                                  
CONECT   62   58                                                            
CONECT   63   59   67   68                                                  
CONECT   64   60   69   61                                                  
CONECT   65   60   70                                                       
CONECT   66   61                                                            
CONECT   67   63   71   72                                                  
CONECT   68   63   73   74                                                  
CONECT   69   64   75                                                       
CONECT   70   65                                                            
CONECT   71   67   76                                                       
CONECT   72   67   77                                                       
CONECT   73   68   78   76                                                  
CONECT   74   68                                                            
CONECT   75   69   79   80                                                  
CONECT   76   71   81   73                                                  
CONECT   77   72                                                            
CONECT   78   73                                                            
CONECT   79   75   82                                                       
CONECT   80   75   83   84                                                  
CONECT   81   76   85                                                       
CONECT   82   79   86   87                                                  
CONECT   83   80   88   86                                                  
CONECT   84   80                                                            
CONECT   85   81   89   90                                                  
CONECT   86   82   91   83                                                  
CONECT   87   82   92                                                       
CONECT   88   83                                                            
CONECT   89   85   93   94                                                  
CONECT   90   85   95   96                                                  
CONECT   91   86   12                                                       
CONECT   92   87                                                            
CONECT   93   89   97                                                       
CONECT   94   89   98                                                       
CONECT   95   90   99   97                                                  
CONECT   96   90                                                            
CONECT   97   93  100   95                                                  
CONECT   98   94                                                            
CONECT   99   95                                                            
CONECT  100   97                                                            
CONECT  101  102  103   10                                                  
CONECT  102  101  104                                                       
CONECT  103  101  105  106                                                  
CONECT  104  102  107  108                                                  
CONECT  105  103  109  107                                                  
CONECT  106  103                                                            
CONECT  107  104  110  105                                                  
CONECT  108  104  111                                                       
CONECT  109  105                                                            
CONECT  110  107                                                            
CONECT  111  108                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  240    0
END
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3D PDB for HMDB0012999 (Maltodecaose)

COMPND    HMDB0012999
HETATM    1  O1  UNL     1      -4.386   1.438  -4.114  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.490   1.263  -2.754  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.482   2.606  -2.014  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.537   3.394  -2.431  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.772   4.534  -1.724  1.00  0.00           C  
HETATM    6  O3  UNL     1      -6.913   4.363  -0.937  1.00  0.00           O  
HETATM    7  C4  UNL     1      -7.848   5.371  -1.210  1.00  0.00           C  
HETATM    8  C5  UNL     1      -8.038   6.112   0.089  1.00  0.00           C  
HETATM    9  C6  UNL     1      -8.656   7.454  -0.214  1.00  0.00           C  
HETATM   10  O4  UNL     1      -8.779   8.236   0.933  1.00  0.00           O  
HETATM   11  O5  UNL     1      -8.807   5.434   0.994  1.00  0.00           O  
HETATM   12  C7  UNL     1     -10.073   5.095   0.597  1.00  0.00           C  
HETATM   13  O6  UNL     1     -10.717   4.268   1.525  1.00  0.00           O  
HETATM   14  C8  UNL     1     -11.814   4.927   2.100  1.00  0.00           C  
HETATM   15  C9  UNL     1     -11.460   4.992   3.572  1.00  0.00           C  
HETATM   16  C10 UNL     1     -12.254   5.955   4.369  1.00  0.00           C  
HETATM   17  O7  UNL     1     -11.646   6.029   5.644  1.00  0.00           O  
HETATM   18  O8  UNL     1     -11.361   3.714   4.025  1.00  0.00           O  
HETATM   19  C11 UNL     1     -12.526   2.964   4.040  1.00  0.00           C  
HETATM   20  O9  UNL     1     -12.181   1.630   3.771  1.00  0.00           O  
HETATM   21  C12 UNL     1     -12.269   0.783   4.839  1.00  0.00           C  
HETATM   22  C13 UNL     1     -10.971   0.009   5.013  1.00  0.00           C  
HETATM   23  C14 UNL     1      -9.744   0.787   4.682  1.00  0.00           C  
HETATM   24  O10 UNL     1      -9.729   1.213   3.378  1.00  0.00           O  
HETATM   25  O11 UNL     1     -10.950  -0.429   6.310  1.00  0.00           O  
HETATM   26  C15 UNL     1     -12.009  -1.235   6.665  1.00  0.00           C  
HETATM   27  O12 UNL     1     -11.441  -2.534   6.809  1.00  0.00           O  
HETATM   28  C16 UNL     1     -11.489  -2.999   8.097  1.00  0.00           C  
HETATM   29  C17 UNL     1     -10.123  -3.403   8.619  1.00  0.00           C  
HETATM   30  C18 UNL     1      -9.073  -2.379   8.326  1.00  0.00           C  
HETATM   31  O13 UNL     1      -7.847  -2.857   8.786  1.00  0.00           O  
HETATM   32  O14 UNL     1     -10.201  -3.624   9.967  1.00  0.00           O  
HETATM   33  C19 UNL     1     -11.479  -3.998  10.385  1.00  0.00           C  
HETATM   34  O15 UNL     1     -11.288  -4.600  11.649  1.00  0.00           O  
HETATM   35  C20 UNL     1     -12.011  -5.015   9.419  1.00  0.00           C  
HETATM   36  O16 UNL     1     -11.015  -5.968   9.188  1.00  0.00           O  
HETATM   37  C21 UNL     1     -12.321  -4.283   8.109  1.00  0.00           C  
HETATM   38  O17 UNL     1     -13.669  -3.926   8.088  1.00  0.00           O  
HETATM   39  C22 UNL     1     -13.126  -1.362   5.717  1.00  0.00           C  
HETATM   40  O18 UNL     1     -13.163  -2.657   5.121  1.00  0.00           O  
HETATM   41  C23 UNL     1     -13.334  -0.302   4.696  1.00  0.00           C  
HETATM   42  O19 UNL     1     -14.629   0.221   4.729  1.00  0.00           O  
HETATM   43  C24 UNL     1     -13.560   3.357   3.054  1.00  0.00           C  
HETATM   44  O20 UNL     1     -14.203   2.219   2.491  1.00  0.00           O  
HETATM   45  C25 UNL     1     -13.120   4.257   1.943  1.00  0.00           C  
HETATM   46  O21 UNL     1     -14.104   5.275   1.807  1.00  0.00           O  
HETATM   47  C26 UNL     1     -10.048   4.374  -0.709  1.00  0.00           C  
HETATM   48  O22 UNL     1      -9.912   2.983  -0.537  1.00  0.00           O  
HETATM   49  C27 UNL     1      -9.139   4.903  -1.753  1.00  0.00           C  
HETATM   50  O23 UNL     1      -9.816   5.913  -2.468  1.00  0.00           O  
HETATM   51  C28 UNL     1      -4.549   4.921  -0.929  1.00  0.00           C  
HETATM   52  O24 UNL     1      -4.380   4.248   0.246  1.00  0.00           O  
HETATM   53  C29 UNL     1      -3.299   4.735  -1.793  1.00  0.00           C  
HETATM   54  O25 UNL     1      -3.458   5.561  -2.908  1.00  0.00           O  
HETATM   55  C30 UNL     1      -3.147   3.288  -2.186  1.00  0.00           C  
HETATM   56  O26 UNL     1      -2.126   2.750  -1.407  1.00  0.00           O  
HETATM   57  C31 UNL     1      -1.165   2.122  -2.155  1.00  0.00           C  
HETATM   58  O27 UNL     1      -0.859   0.904  -1.658  1.00  0.00           O  
HETATM   59  C32 UNL     1       0.084   0.149  -2.280  1.00  0.00           C  
HETATM   60  C33 UNL     1      -0.533  -0.705  -3.408  1.00  0.00           C  
HETATM   61  O28 UNL     1       0.508  -1.429  -3.984  1.00  0.00           O  
HETATM   62  C34 UNL     1       1.335   0.795  -2.746  1.00  0.00           C  
HETATM   63  O29 UNL     1       2.344   0.904  -1.781  1.00  0.00           O  
HETATM   64  C35 UNL     1       3.491   0.220  -2.162  1.00  0.00           C  
HETATM   65  O30 UNL     1       3.913  -0.570  -1.121  1.00  0.00           O  
HETATM   66  C36 UNL     1       4.899  -1.509  -1.476  1.00  0.00           C  
HETATM   67  C37 UNL     1       4.204  -2.736  -2.078  1.00  0.00           C  
HETATM   68  O31 UNL     1       5.182  -3.657  -2.410  1.00  0.00           O  
HETATM   69  C38 UNL     1       5.966  -0.951  -2.369  1.00  0.00           C  
HETATM   70  O32 UNL     1       7.206  -1.445  -1.975  1.00  0.00           O  
HETATM   71  C39 UNL     1       7.806  -2.207  -2.941  1.00  0.00           C  
HETATM   72  O33 UNL     1       8.246  -3.439  -2.532  1.00  0.00           O  
HETATM   73  C40 UNL     1       9.528  -3.391  -1.968  1.00  0.00           C  
HETATM   74  C41 UNL     1       9.754  -4.719  -1.282  1.00  0.00           C  
HETATM   75  O34 UNL     1       9.657  -5.723  -2.242  1.00  0.00           O  
HETATM   76  C42 UNL     1      10.586  -3.209  -3.026  1.00  0.00           C  
HETATM   77  O35 UNL     1      11.611  -2.368  -2.695  1.00  0.00           O  
HETATM   78  C43 UNL     1      12.871  -2.885  -2.825  1.00  0.00           C  
HETATM   79  O36 UNL     1      13.492  -2.881  -1.583  1.00  0.00           O  
HETATM   80  C44 UNL     1      14.562  -1.978  -1.509  1.00  0.00           C  
HETATM   81  C45 UNL     1      15.019  -1.965  -0.068  1.00  0.00           C  
HETATM   82  O37 UNL     1      16.074  -1.079   0.139  1.00  0.00           O  
HETATM   83  C46 UNL     1      15.649  -2.534  -2.361  1.00  0.00           C  
HETATM   84  O38 UNL     1      16.868  -1.912  -2.298  1.00  0.00           O  
HETATM   85  C47 UNL     1      17.895  -2.809  -1.954  1.00  0.00           C  
HETATM   86  O39 UNL     1      18.632  -2.424  -0.866  1.00  0.00           O  
HETATM   87  C48 UNL     1      19.685  -1.565  -1.193  1.00  0.00           C  
HETATM   88  C49 UNL     1      20.261  -0.988   0.076  1.00  0.00           C  
HETATM   89  O40 UNL     1      20.719  -2.048   0.860  1.00  0.00           O  
HETATM   90  C50 UNL     1      20.798  -2.264  -1.919  1.00  0.00           C  
HETATM   91  O41 UNL     1      21.439  -1.328  -2.736  1.00  0.00           O  
HETATM   92  C51 UNL     1      20.191  -3.360  -2.779  1.00  0.00           C  
HETATM   93  O42 UNL     1      20.255  -4.544  -2.083  1.00  0.00           O  
HETATM   94  C52 UNL     1      18.783  -2.972  -3.186  1.00  0.00           C  
HETATM   95  O43 UNL     1      18.848  -1.823  -3.949  1.00  0.00           O  
HETATM   96  C53 UNL     1      15.135  -2.534  -3.792  1.00  0.00           C  
HETATM   97  O44 UNL     1      15.327  -3.790  -4.404  1.00  0.00           O  
HETATM   98  C54 UNL     1      13.683  -2.192  -3.901  1.00  0.00           C  
HETATM   99  O45 UNL     1      13.520  -0.815  -3.916  1.00  0.00           O  
HETATM  100  C55 UNL     1       9.860  -2.527  -4.203  1.00  0.00           C  
HETATM  101  O46 UNL     1       9.066  -3.495  -4.831  1.00  0.00           O  
HETATM  102  C56 UNL     1       8.998  -1.448  -3.575  1.00  0.00           C  
HETATM  103  O47 UNL     1       9.753  -0.810  -2.607  1.00  0.00           O  
HETATM  104  C57 UNL     1       5.962   0.563  -2.246  1.00  0.00           C  
HETATM  105  O48 UNL     1       6.853   1.127  -3.190  1.00  0.00           O  
HETATM  106  C58 UNL     1       4.636   1.200  -2.437  1.00  0.00           C  
HETATM  107  O49 UNL     1       4.549   2.324  -1.624  1.00  0.00           O  
HETATM  108  C59 UNL     1       1.070   2.195  -3.221  1.00  0.00           C  
HETATM  109  O50 UNL     1       0.425   2.238  -4.449  1.00  0.00           O  
HETATM  110  C60 UNL     1       0.143   2.926  -2.243  1.00  0.00           C  
HETATM  111  O51 UNL     1       0.802   2.968  -1.024  1.00  0.00           O  
HETATM  112  H1  UNL     1      -5.124   2.048  -4.407  1.00  0.00           H  
HETATM  113  H2  UNL     1      -3.571   0.696  -2.422  1.00  0.00           H  
HETATM  114  H3  UNL     1      -5.354   0.688  -2.412  1.00  0.00           H  
HETATM  115  H4  UNL     1      -4.617   2.348  -0.960  1.00  0.00           H  
HETATM  116  H5  UNL     1      -5.913   5.388  -2.439  1.00  0.00           H  
HETATM  117  H6  UNL     1      -7.426   6.086  -1.967  1.00  0.00           H  
HETATM  118  H7  UNL     1      -7.023   6.373   0.533  1.00  0.00           H  
HETATM  119  H8  UNL     1      -9.652   7.312  -0.648  1.00  0.00           H  
HETATM  120  H9  UNL     1      -8.056   8.003  -0.982  1.00  0.00           H  
HETATM  121  H10 UNL     1      -9.747   8.361   1.189  1.00  0.00           H  
HETATM  122  H11 UNL     1     -10.629   6.049   0.472  1.00  0.00           H  
HETATM  123  H12 UNL     1     -11.899   5.964   1.688  1.00  0.00           H  
HETATM  124  H13 UNL     1     -10.397   5.394   3.575  1.00  0.00           H  
HETATM  125  H14 UNL     1     -12.098   6.982   3.939  1.00  0.00           H  
HETATM  126  H15 UNL     1     -13.301   5.731   4.549  1.00  0.00           H  
HETATM  127  H16 UNL     1     -12.197   5.522   6.317  1.00  0.00           H  
HETATM  128  H17 UNL     1     -12.915   2.927   5.102  1.00  0.00           H  
HETATM  129  H18 UNL     1     -12.519   1.275   5.796  1.00  0.00           H  
HETATM  130  H19 UNL     1     -10.964  -0.891   4.329  1.00  0.00           H  
HETATM  131  H20 UNL     1      -8.876   0.090   4.814  1.00  0.00           H  
HETATM  132  H21 UNL     1      -9.576   1.600   5.416  1.00  0.00           H  
HETATM  133  H22 UNL     1      -9.948   0.468   2.785  1.00  0.00           H  
HETATM  134  H23 UNL     1     -12.389  -0.977   7.687  1.00  0.00           H  
HETATM  135  H24 UNL     1     -11.953  -2.224   8.732  1.00  0.00           H  
HETATM  136  H25 UNL     1      -9.839  -4.319   8.023  1.00  0.00           H  
HETATM  137  H26 UNL     1      -8.956  -2.176   7.239  1.00  0.00           H  
HETATM  138  H27 UNL     1      -9.264  -1.437   8.903  1.00  0.00           H  
HETATM  139  H28 UNL     1      -7.594  -3.728   8.352  1.00  0.00           H  
HETATM  140  H29 UNL     1     -12.153  -3.143  10.547  1.00  0.00           H  
HETATM  141  H30 UNL     1     -10.612  -4.109  12.180  1.00  0.00           H  
HETATM  142  H31 UNL     1     -12.934  -5.524   9.816  1.00  0.00           H  
HETATM  143  H32 UNL     1     -10.259  -5.888   9.810  1.00  0.00           H  
HETATM  144  H33 UNL     1     -12.024  -4.902   7.240  1.00  0.00           H  
HETATM  145  H34 UNL     1     -13.797  -3.262   8.815  1.00  0.00           H  
HETATM  146  H35 UNL     1     -14.084  -1.375   6.342  1.00  0.00           H  
HETATM  147  H36 UNL     1     -12.315  -2.833   4.677  1.00  0.00           H  
HETATM  148  H37 UNL     1     -13.151  -0.772   3.691  1.00  0.00           H  
HETATM  149  H38 UNL     1     -15.165  -0.371   4.137  1.00  0.00           H  
HETATM  150  H39 UNL     1     -14.378   3.863   3.616  1.00  0.00           H  
HETATM  151  H40 UNL     1     -15.127   2.127   2.813  1.00  0.00           H  
HETATM  152  H41 UNL     1     -13.219   3.689   0.985  1.00  0.00           H  
HETATM  153  H42 UNL     1     -14.827   4.969   1.228  1.00  0.00           H  
HETATM  154  H43 UNL     1     -11.113   4.467  -1.123  1.00  0.00           H  
HETATM  155  H44 UNL     1      -9.233   2.796   0.158  1.00  0.00           H  
HETATM  156  H45 UNL     1      -9.020   4.084  -2.515  1.00  0.00           H  
HETATM  157  H46 UNL     1     -10.780   5.740  -2.350  1.00  0.00           H  
HETATM  158  H47 UNL     1      -4.573   6.018  -0.675  1.00  0.00           H  
HETATM  159  H48 UNL     1      -3.598   4.542   0.774  1.00  0.00           H  
HETATM  160  H49 UNL     1      -2.436   5.047  -1.199  1.00  0.00           H  
HETATM  161  H50 UNL     1      -3.132   6.457  -2.638  1.00  0.00           H  
HETATM  162  H51 UNL     1      -2.913   3.152  -3.284  1.00  0.00           H  
HETATM  163  H52 UNL     1      -1.476   2.062  -3.240  1.00  0.00           H  
HETATM  164  H53 UNL     1       0.393  -0.645  -1.524  1.00  0.00           H  
HETATM  165  H54 UNL     1      -1.300  -1.376  -3.004  1.00  0.00           H  
HETATM  166  H55 UNL     1      -0.967  -0.065  -4.201  1.00  0.00           H  
HETATM  167  H56 UNL     1       0.745  -2.212  -3.431  1.00  0.00           H  
HETATM  168  H57 UNL     1       1.692   0.203  -3.624  1.00  0.00           H  
HETATM  169  H58 UNL     1       3.255  -0.320  -3.092  1.00  0.00           H  
HETATM  170  H59 UNL     1       5.311  -1.876  -0.489  1.00  0.00           H  
HETATM  171  H60 UNL     1       3.567  -2.435  -2.934  1.00  0.00           H  
HETATM  172  H61 UNL     1       3.612  -3.176  -1.249  1.00  0.00           H  
HETATM  173  H62 UNL     1       4.738  -4.379  -2.929  1.00  0.00           H  
HETATM  174  H63 UNL     1       5.729  -1.283  -3.399  1.00  0.00           H  
HETATM  175  H64 UNL     1       7.114  -2.322  -3.801  1.00  0.00           H  
HETATM  176  H65 UNL     1       9.591  -2.620  -1.168  1.00  0.00           H  
HETATM  177  H66 UNL     1       9.003  -4.922  -0.496  1.00  0.00           H  
HETATM  178  H67 UNL     1      10.758  -4.778  -0.813  1.00  0.00           H  
HETATM  179  H68 UNL     1       8.701  -5.810  -2.461  1.00  0.00           H  
HETATM  180  H69 UNL     1      10.872  -4.199  -3.371  1.00  0.00           H  
HETATM  181  H70 UNL     1      12.844  -3.966  -3.160  1.00  0.00           H  
HETATM  182  H71 UNL     1      14.269  -0.939  -1.748  1.00  0.00           H  
HETATM  183  H72 UNL     1      15.313  -2.990   0.268  1.00  0.00           H  
HETATM  184  H73 UNL     1      14.189  -1.650   0.601  1.00  0.00           H  
HETATM  185  H74 UNL     1      15.727  -0.145   0.016  1.00  0.00           H  
HETATM  186  H75 UNL     1      15.773  -3.614  -2.100  1.00  0.00           H  
HETATM  187  H76 UNL     1      17.480  -3.827  -1.769  1.00  0.00           H  
HETATM  188  H77 UNL     1      19.337  -0.732  -1.838  1.00  0.00           H  
HETATM  189  H78 UNL     1      21.166  -0.398  -0.209  1.00  0.00           H  
HETATM  190  H79 UNL     1      19.569  -0.341   0.627  1.00  0.00           H  
HETATM  191  H80 UNL     1      21.018  -1.709   1.732  1.00  0.00           H  
HETATM  192  H81 UNL     1      21.507  -2.670  -1.184  1.00  0.00           H  
HETATM  193  H82 UNL     1      21.406  -0.409  -2.356  1.00  0.00           H  
HETATM  194  H83 UNL     1      20.790  -3.431  -3.718  1.00  0.00           H  
HETATM  195  H84 UNL     1      21.212  -4.840  -2.101  1.00  0.00           H  
HETATM  196  H85 UNL     1      18.396  -3.788  -3.823  1.00  0.00           H  
HETATM  197  H86 UNL     1      18.855  -2.009  -4.923  1.00  0.00           H  
HETATM  198  H87 UNL     1      15.749  -1.828  -4.368  1.00  0.00           H  
HETATM  199  H88 UNL     1      15.523  -4.413  -3.663  1.00  0.00           H  
HETATM  200  H89 UNL     1      13.337  -2.630  -4.888  1.00  0.00           H  
HETATM  201  H90 UNL     1      14.313  -0.434  -4.369  1.00  0.00           H  
HETATM  202  H91 UNL     1      10.607  -2.124  -4.914  1.00  0.00           H  
HETATM  203  H92 UNL     1       9.579  -3.994  -5.509  1.00  0.00           H  
HETATM  204  H93 UNL     1       8.649  -0.756  -4.367  1.00  0.00           H  
HETATM  205  H94 UNL     1       9.550   0.140  -2.499  1.00  0.00           H  
HETATM  206  H95 UNL     1       6.368   0.800  -1.238  1.00  0.00           H  
HETATM  207  H96 UNL     1       6.513   0.811  -4.079  1.00  0.00           H  
HETATM  208  H97 UNL     1       4.554   1.559  -3.496  1.00  0.00           H  
HETATM  209  H98 UNL     1       5.170   2.998  -2.027  1.00  0.00           H  
HETATM  210  H99 UNL     1       2.022   2.732  -3.291  1.00  0.00           H  
HETATM  211  HA0 UNL     1       0.673   1.481  -5.027  1.00  0.00           H  
HETATM  212  HA1 UNL     1       0.004   3.941  -2.613  1.00  0.00           H  
HETATM  213  HA2 UNL     1       0.732   2.096  -0.542  1.00  0.00           H  
CONECT    1    2  112
CONECT    2    3  113  114
CONECT    3    4   55  115
CONECT    4    5
CONECT    5    6   51  116
CONECT    6    7
CONECT    7    8   49  117
CONECT    8    9   11  118
CONECT    9   10  119  120
CONECT   10  121
CONECT   11   12
CONECT   12   13   47  122
CONECT   13   14
CONECT   14   15   45  123
CONECT   15   16   18  124
CONECT   16   17  125  126
CONECT   17  127
CONECT   18   19
CONECT   19   20   43  128
CONECT   20   21
CONECT   21   22   41  129
CONECT   22   23   25  130
CONECT   23   24  131  132
CONECT   24  133
CONECT   25   26
CONECT   26   27   39  134
CONECT   27   28
CONECT   28   29   37  135
CONECT   29   30   32  136
CONECT   30   31  137  138
CONECT   31  139
CONECT   32   33
CONECT   33   34   35  140
CONECT   34  141
CONECT   35   36   37  142
CONECT   36  143
CONECT   37   38  144
CONECT   38  145
CONECT   39   40   41  146
CONECT   40  147
CONECT   41   42  148
CONECT   42  149
CONECT   43   44   45  150
CONECT   44  151
CONECT   45   46  152
CONECT   46  153
CONECT   47   48   49  154
CONECT   48  155
CONECT   49   50  156
CONECT   50  157
CONECT   51   52   53  158
CONECT   52  159
CONECT   53   54   55  160
CONECT   54  161
CONECT   55   56  162
CONECT   56   57
CONECT   57   58  110  163
CONECT   58   59
CONECT   59   60   62  164
CONECT   60   61  165  166
CONECT   61  167
CONECT   62   63  108  168
CONECT   63   64
CONECT   64   65  106  169
CONECT   65   66
CONECT   66   67   69  170
CONECT   67   68  171  172
CONECT   68  173
CONECT   69   70  104  174
CONECT   70   71
CONECT   71   72  102  175
CONECT   72   73
CONECT   73   74   76  176
CONECT   74   75  177  178
CONECT   75  179
CONECT   76   77  100  180
CONECT   77   78
CONECT   78   79   98  181
CONECT   79   80
CONECT   80   81   83  182
CONECT   81   82  183  184
CONECT   82  185
CONECT   83   84   96  186
CONECT   84   85
CONECT   85   86   94  187
CONECT   86   87
CONECT   87   88   90  188
CONECT   88   89  189  190
CONECT   89  191
CONECT   90   91   92  192
CONECT   91  193
CONECT   92   93   94  194
CONECT   93  195
CONECT   94   95  196
CONECT   95  197
CONECT   96   97   98  198
CONECT   97  199
CONECT   98   99  200
CONECT   99  201
CONECT  100  101  102  202
CONECT  101  203
CONECT  102  103  204
CONECT  103  205
CONECT  104  105  106  206
CONECT  105  207
CONECT  106  107  208
CONECT  107  209
CONECT  108  109  110  210
CONECT  109  211
CONECT  110  111  212
CONECT  111  213
END
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SMILES for HMDB0012999 (Maltodecaose)

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[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)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
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INCHI for HMDB0012999 (Maltodecaose)

InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-CyclodextrinHMDB
beta-cyclo DextrinHMDB
beta-CycloamyloseHMDB
beta-CyclodextrinHMDB
beta-CycloheptaamyloseHMDB
beta-DextrinHMDB
BetadexHMDB
CycloheptaamyloseHMDB
CycloheptaglucanHMDB
CycloheptaglucosanHMDB
CycloheptapentyloseHMDB
CyclomaltoheptaoseHMDB
KleptoseHMDB
Kleptose bHMDB
Rhodocap NHMDB
Ringdex bHMDB
Ringdex BLHMDB
Schardinger beta-dextrinHMDB
Chemical FormulaC60H102O51
Average Molecular Weight1639.4213
Monoisotopic Molecular Weight1638.538798986
IUPAC Name(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)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
Traditional Name(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)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
CAS Registry Number37331-89-8
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[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)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/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
InChI KeyRJQKKZNUWRIHCS-VBNQBVOGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility431 g/LALOGPS
logP-2.2ALOGPS
logP-19ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count51ChemAxon
Hydrogen Donor Count32ChemAxon
Polar Surface Area822.73 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity327.64 m³·mol⁻¹ChemAxon
Polarizability153.55 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.33 minutes32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-4.21 minutes32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-1.3 minutes32390414
Predicted by Siyang on May 30, 202221.2681 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.85 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid1058.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1431.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid392.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid30.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid358.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid742.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid578.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2031.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1270.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid169.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1846.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid541.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid890.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1234.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1332.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1237.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 10V, Positive-QTOFsplash10-00di-0311109011-944406bcab5a3f14fee22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 20V, Positive-QTOFsplash10-05fr-0422229033-801fd07ee2adc667d8f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 40V, Positive-QTOFsplash10-05gl-0913227022-31e9b9fb6512817b44b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 10V, Negative-QTOFsplash10-014i-0212139020-04ad00f142ff334599f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 20V, Negative-QTOFsplash10-014i-0402129021-39cc47a26cfd6c3433b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 40V, Negative-QTOFsplash10-0fvi-0915056031-013f53c133a3373898a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 10V, Negative-QTOFsplash10-00kr-0000069000-0344d8fe2da1d8f0aa852021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 20V, Negative-QTOFsplash10-05p9-5212259000-c81f4e330a75b89a94252021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 40V, Negative-QTOFsplash10-0pdr-9516780132-ba7e0b4f273dc0edba4b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 10V, Positive-QTOFsplash10-007a-0301209011-9628fc7ded4282fae10b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 20V, Positive-QTOFsplash10-007a-0412339011-2f1040d4fabaf84cd4322021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltodecaose 40V, Positive-QTOFsplash10-000b-7911234001-dda3db40897c4a58d1752021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029240
KNApSAcK IDNot Available
Chemspider ID35032558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481573
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE2839
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  2. Vela EM, Zhang L, Colpitts TM, Davey RA, Aronson JF: Arenavirus entry occurs through a cholesterol-dependent, non-caveolar, clathrin-mediated endocytic mechanism. Virology. 2007 Dec 5;369(1):1-11. Epub 2007 Aug 14. [PubMed:17698159 ]
  3. Bashir S, Derrick PJ, Mutter R: Parameterising matrix-assisted laser desorption/ionization (MALDI): effect of solvents and co-additives on analyte peak intensities. Eur J Mass Spectrom (Chichester). 2004;10(4):487-93. [PubMed:15302973 ]
  4. Anwar SH, Weissbrodt J, Kunz B: Microencapsulation of fish oil by spray granulation and fluid bed film coating. J Food Sci. 2010 Aug 1;75(6):E359-71. doi: 10.1111/j.1750-3841.2010.01665.x. [PubMed:20722921 ]
  5. Singh UV, Udupa N: Reduced toxicity and enhanced antitumor efficacy of betacyclodextrin plumbagin inclusion complex in mice bearing Ehrlich ascites carcinoma. Indian J Physiol Pharmacol. 1997 Apr;41(2):171-5. [PubMed:9142565 ]
  6. Cirri M, Maestrelli F, Corti G, Furlanetto S, Mura P: Simultaneous effect of cyclodextrin complexation, pH, and hydrophilic polymers on naproxen solubilization. J Pharm Biomed Anal. 2006 Sep 11;42(1):126-31. Epub 2006 Jan 6. [PubMed:16406448 ]
  7. Sangalli ME, Zema L, Maroni A, Foppoli A, Giordano F, Gazzaniga A: Influence of betacyclodextrin on the release of poorly soluble drugs from inert and hydrophilic heterogeneous polymeric matrices. Biomaterials. 2001 Oct;22(19):2647-51. [PubMed:11519784 ]
  8. Liao KC, Hogen-Esch T, Richmond FJ, Marcu L, Clifton W, Loeb GE: Percutaneous fiber-optic sensor for chronic glucose monitoring in vivo. Biosens Bioelectron. 2008 May 15;23(10):1458-65. doi: 10.1016/j.bios.2008.01.012. Epub 2008 Jan 18. [PubMed:18304798 ]
  9. Andrighetto P, Carofiglio T, Fornasier R, Tonellato U: Capillary electrophoresis behavior of water-soluble anionic porphyrins in the presence of beta-cyclodextrin and its O-methylated derivatives. Electrophoresis. 2000 Feb;21(3):619-26. [PubMed:10726768 ]
  10. Rubin J, Murphy TC, Rahnert J, Song H, Nanes MS, Greenfield EM, Jo H, Fan X: Mechanical inhibition of RANKL expression is regulated by H-Ras-GTPase. J Biol Chem. 2006 Jan 20;281(3):1412-8. Epub 2005 Nov 23. [PubMed:16306046 ]
  11. Raja M, Sivaseelam A, Subbiah R, Yuvaraj NR, Chandran K, Annamalai K: Evaluation of efficacy and safety of nimesulide with betacyclodextrin vs nimesulide tablets in osteoarthritis. J Indian Med Assoc. 2001 Aug;99(8):451-2. [PubMed:11881862 ]
  12. George SM, Gaylor JD, Leadbitter J, Grant MH: The effect of betacyclodextrin and hydroxypropyl betacyclodextrin incorporation into plasticized poly(vinyl chloride) on its compatibility with human U937 cells. J Biomed Mater Res B Appl Biomater. 2011 Feb;96(2):310-5. doi: 10.1002/jbm.b.31767. Epub 2010 Dec 17. [PubMed:21210511 ]
  13. Wang J, Jiang C, Li X, Liu C, Cheng N, Hao Y: The protective mechanism of progesterone on blood-brain barrier in cerebral ischemia in rats. Brain Res Bull. 2009 Aug 14;79(6):426-30. doi: 10.1016/j.brainresbull.2009.05.018. Epub 2009 May 27. [PubMed:19477244 ]