NP-MRD: Showing NP-Card for dextran (NP0192806)

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Record Information

Version

2.0

Created at

2022-09-04 10:06:00 UTC

Updated at

2022-09-04 10:06:00 UTC

NP-MRD ID

NP0192806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dextran

Description

9004-54-0, Also known as manninotriose, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. dextran is found in Larix laricina. 9004-54-0 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507012D          

 34 35  0  0  0  0            999 V2000
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
   -6.9665    2.5073   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    1.3077   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6121    0.5334   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8352   -0.7839   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551    0.6462    0.8016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4233    1.9455    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.0561    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863   -1.3836    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.7055   -0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3125    2.0267    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    0.0245   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.0319    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -0.5775    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1597    0.2644    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.2026    0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2838    0.3410   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.0411   -1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.5311   -0.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5090   -0.4058   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.0952   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6586   -1.0230    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -2.3559    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    1.3063   -0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2625    1.4446    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    2.3312   -0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9082    3.2811   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.6402   -1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7487    1.1911   -2.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.7122    0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3370   -2.2617    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1160    1.9718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5080   -3.4311    2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.8316    1.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6423   -2.8838    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    0.8541   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961    0.9256    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782   -0.7847   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1638    0.1424    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724    1.9370    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.0806    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.3991   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    0.7127   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    2.2260    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    0.5025   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -1.0413   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.9219   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.1628    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.0529   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.4347   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    1.0626    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -0.2757   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -0.7757    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -0.8541    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -2.8949    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    1.5421   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    2.2485    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    2.8460    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    3.5927   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    2.4008   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.3454   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.1536   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -2.2164    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.4431    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -4.0519    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.6830    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -3.2876    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
 13 33  1  0
 33 34  1  0
 33 31  1  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 18 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 20  1  0
 29 15  1  0
 22 54  1  0
 21 52  1  0
 21 53  1  0
 20 51  1  6
 18 50  1  1
 16 48  1  0
 16 49  1  0
 15 47  1  1
 13 46  1  6
 11 44  1  0
 11 45  1  0
  9 42  1  6
 10 43  1  0
  7 40  1  1
  8 41  1  0
  5 38  1  1
  6 39  1  0
  3 36  1  1
  4 37  1  0
  2 35  1  0
 33 65  1  1
 34 66  1  0
 31 63  1  1
 32 64  1  0
 29 61  1  6
 30 62  1  0
 27 59  1  6
 28 60  1  0
 25 57  1  1
 26 58  1  0
 23 55  1  6
 24 56  1  0
M  END


  Mrv1533004171507012D          

 34 35  0  0  0  0            999 V2000
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2

> <INCHI_KEY>
FZWBNHMXJMCXLU-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.163665801410204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.230955109623205

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784849597195691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextran

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8   28                                                  
CONECT   28   27                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
Manninotriose	MeSH
Dextran 80	MeSH
Dextran b-1355	MeSH
Dextran m 70	MeSH
Dextran T 500	MeSH
Dextran T 70	MeSH
Dextrans	MeSH
Rheomacrodex	MeSH
Dextran 70	MeSH
Dextran 75	MeSH
Dextran b 1355 S	MeSH
Dextran b1355	MeSH
Dextran T-500	MeSH
Hyskon	MeSH
Polyglucin	MeSH
Rondex	MeSH
Dextran 40000	MeSH
Dextran b 1355	MeSH
Dextran T-40	MeSH
Infukoll	MeSH
Rheodextran	MeSH
Rheoisodex	MeSH
Dextran 40	MeSH
Dextran b-1355-S	MeSH
Dextran b512	MeSH
Dextran derivatives	MeSH
Dextran T 40	MeSH
Hemodex	MeSH
Macrodex	MeSH
Promit	MeSH
Rheopolyglucin	MeSH
Saviosol	MeSH
Dextran	MeSH

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4380 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

Traditional Name

dextran

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2

InChI Key

FZWBNHMXJMCXLU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Larix laricina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13351 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-7.1	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.17 m³·mol⁻¹	ChemAxon
Polarizability	47.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4125253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dextran (NP0192806)

MOL for NP0192806 (dextran)

3D MOL for NP0192806 (dextran)

3D SDF for NP0192806 (dextran)

3D-SDF for NP0192806 (dextran)

PDB for NP0192806 (dextran)

3D PDB for NP0192806 (dextran)

SMILES for NP0192806 (dextran)

INCHI for NP0192806 (dextran)

Structure for NP0192806 (dextran)

3D Structure for NP0192806 (dextran)