Hmdb loader

Showing metabocard for Chitosan (HMDB0003404)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-12 20:14:08 UTC
Update Date2021-10-13 04:41:35 UTC
HMDB IDHMDB0003404
Secondary Accession Numbers
  • HMDB03404
Metabolite Identification
Common NameChitosan
DescriptionChitosan is a linear polysaccharide composed of randomly distributed beta(1->4)-linked D-glucosamine (deacetylated unit) and N-acetyl-D-glucosamine (acetylated unit). Chitosan has a number of commercial and possible biomedical uses. It can be used in agriculture as a seed treatment and biopesticide, helping plants to fight off fungal infections. In winemaking, it can be used as a fining agent, also helping to prevent spoilage. In industry, it can be used in a self-healing polyurethane paint coating. In medicine, it is useful in bandages to reduce bleeding and as an antibacterial agent; it can also be used to help deliver drugs through the skin. Chitosan is produced commercially by deacetylation of chitin, which is the structural element in the exoskeleton of crustaceans (such as crabs and shrimp) and cell walls of fungi. It is used in hydrogel and to treat wounds. Chitosan can also be used in water processing engineering as a part of a filtration process. Chitosan causes the fine sediment particles to bind together and is subsequently removed with the sediment during sand filtration. Chitosan also removes phosphorous, heavy minerals, and oils from the water. Chitosan is an important additive in the filtration process. Sand filtration apparently can remove up to 50% of the turbidity alone while the Chitosan with sand filtration removes up to 99% turbidity.
Structure
Data?1582752275
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003404 (Chitosan)


  Mrv1652305271900052D          

104112  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0003404 (Chitosan)

HMDB0003404
     RDKit          3D
Chitosan
207215  0  0  0  0  0  0  0  0999 V2000
  -13.5414    4.1079   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5593    3.0861   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8776    2.5704   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1534    3.0263    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151    1.5738   -1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1463    0.9614    0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3198   -0.4997    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
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104207  1  0
M  END
Download

3D SDF for HMDB0003404 (Chitosan)


  Mrv1652305271900052D          

104112  0  0  1  0            999 V2000
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   29.8892  -12.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6051  -12.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0003404

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/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+/m1/s1

> <INCHI_KEY>
FLASNYPZGWUPSU-SICDJOISSA-N

> <FORMULA>
C56H103N9O39

> <MOLECULAR_WEIGHT>
1526.4539

> <EXACT_MASS>
1525.635314599

> <JCHEM_ACCEPTOR_COUNT>
46

> <JCHEM_ATOM_COUNT>
207

> <JCHEM_AVERAGE_POLARIZABILITY>
144.91521636011464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-17.623022814333336

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
8

> <JCHEM_PKA_STRONGEST_BASIC>
9.316448811433398

> <JCHEM_POLAR_SURFACE_AREA>
808.0000000000002

> <JCHEM_REFRACTIVITY>
321.21469999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chitosan

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003404 (Chitosan)

HMDB0003404
     RDKit          3D
Chitosan
207215  0  0  0  0  0  0  0  0999 V2000
  -13.5414    4.1079   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5593    3.0861   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8776    2.5704   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1534    3.0263    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151    1.5738   -1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1463    0.9614    0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3198   -0.4997    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0213   -1.0413    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1838   -1.6436    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3987   -1.2776    1.5005 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1862   -0.1189    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1108    0.3499    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2065   -2.3452    1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5103   -3.2012    0.7813 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4390   -2.5593    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7281   -3.0329    0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.1579   -3.3496   -1.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.1223   -4.1813   -2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4347   -4.4090   -3.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4253   -3.9321   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3442   -2.9204   -1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
  -20.6083   -3.4782   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0979   -2.5414    0.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.1168   -1.6677    0.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7066   -1.9811    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.5711   -1.7460    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2881   -3.7065    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2083   -5.1486    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0649   -3.1863    0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8973   -3.6184    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -1.1551   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345   -0.8790    0.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9685   -1.6901    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0149   -1.4376    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7583    0.5755    0.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4740    0.8781    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    1.4951    1.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3822    2.7703    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    2.7759   -0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4274    1.9233   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    1.9614   -2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    2.4592    0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2709    3.6141    0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    3.4772    0.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0069    3.5026    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    4.2505    1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0480    5.6356    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    6.3261    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    4.1977   -0.1396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7213    3.2069   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    3.5794   -0.5834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2765    2.7256   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.5414   -1.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9779    0.6813   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.4835    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    1.7660   -0.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2837    1.2417   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931    0.4464   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3144    1.0849   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1729    0.8077   -1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7243    1.3537   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.9745   -3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -0.6210   -1.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6176   -0.8077   -0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952   -1.2879   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1340   -2.4314   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -2.8774   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6086   -4.1506    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276   -4.7588    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3409   -1.8075   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6549   -2.1636    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3067   -1.7370    1.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3136   -0.8088    0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2813   -1.2661   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2250   -0.5949   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4107    0.7717   -1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2998   -2.7710   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5810   -3.1242   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0361   -3.4667    1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7911   -4.8083    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908   -2.8594    1.9121 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3351   -2.4138    3.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396   -0.6686   -1.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0617    0.3770   -0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8096   -0.1805   -0.9654 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5570    0.6991   -2.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4510   -1.5447   -1.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2907   -2.4579   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -0.9287   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4501   -1.8102    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    3.2644   -0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3307    3.3398    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    3.6876    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2099    5.0439    0.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.8455   -1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8841    4.4761   -2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    4.4020   -0.6260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6225    4.5114   -1.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.7705    2.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2845    1.2177    2.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    0.7449    1.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7507    0.0252    2.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273    1.4618   -0.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6938    2.7562    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3343    3.6537   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9846    4.4354   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0993    4.9387   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6944    1.2056   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6304    1.3664    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9764   -0.7387   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3653   -1.5244   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0090   -0.8812    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4859    0.7035    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7396   -0.3492    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6542    0.3688    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0072   -4.0714    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9005   -3.9125    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1792   -2.3616   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8537   -5.0787   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1936   -3.5359   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2786   -3.5626   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2673   -2.0635   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8401   -3.7847   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1421   -3.4740    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7581   -0.8858    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8463   -2.1995    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6297   -1.0402    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5146   -2.5920    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1219   -3.3105   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6880   -5.4304   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8493   -5.5811    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2160   -3.4680    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0584   -4.2498   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -1.3089   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8731   -2.7860    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297   -1.4710    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9402   -1.9003    3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8650    0.8309    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871    1.6438    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    3.8223   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    2.3371   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    0.8811   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    1.3428   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.6966    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    2.4227    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    3.7390    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    5.5151    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    6.1776    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    6.2962    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    5.1578   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    4.6061   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.9698   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.3237   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936    1.1387    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.9381    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    1.3291    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    0.3900    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049    1.4049   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    1.0400   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    2.4699   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3559    0.3177   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817   -0.8455   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   -1.4367   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6142   -3.0296   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3957   -3.8755    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   -4.8145   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566   -5.6433    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -1.3217    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406   -1.1694    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2731   -0.9921    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0707   -0.9754   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
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102205  1  0
103206  1  6
104207  1  0
M  END
Download

PDB for HMDB0003404 (Chitosan)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      61.128 -20.711   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      55.793 -23.791   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      49.633 -23.791   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      46.553 -18.456   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.393 -18.456   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.313 -23.791   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.153 -23.791   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      66.463 -23.791   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      57.127 -16.861   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      59.794 -26.101   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      65.129 -18.401   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      51.943 -19.790   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      48.863 -17.123   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      42.703 -22.457   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      39.623 -25.125   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.463 -19.790   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      66.463 -19.171   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.383 -17.123   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      71.798 -20.711   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.073 -18.456   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      55.793 -20.711   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      61.128 -23.791   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.173 -26.459   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      45.013 -21.124   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.933 -15.789   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      35.773 -21.124   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      32.693 -26.459   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      26.533 -21.124   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      69.130 -25.331   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      59.794 -23.021   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      65.129 -21.481   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      53.483 -22.457   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      49.633 -21.124   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      44.243 -19.790   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      40.393 -21.124   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      35.003 -22.457   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      69.130 -20.711   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      31.153 -21.124   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      55.793 -19.171   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      58.461 -19.171   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      63.796 -25.331   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      54.253 -26.459   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      46.553 -23.791   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      45.013 -15.789   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      37.313 -18.456   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      35.773 -26.459   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      28.073 -23.791   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      71.798 -23.791   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      58.461 -25.331   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      63.796 -19.171   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      51.173 -21.124   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.633 -18.456   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.933 -21.124   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.393 -23.791   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.693 -21.124   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      66.463 -20.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.153 -18.456   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      55.793 -16.091   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      59.794 -21.481   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      65.129 -23.021   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      54.253 -23.791   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      48.863 -22.457   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      45.013 -18.456   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      39.623 -19.790   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.773 -23.791   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.383 -22.457   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      70.464 -21.481   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      58.461 -23.791   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      63.796 -20.711   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      51.943 -22.457   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      48.863 -19.790   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      42.703 -19.790   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      39.623 -22.457   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      33.463 -22.457   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      67.797 -21.481   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      30.383 -19.790   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      57.127 -23.021   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      62.462 -21.481   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      51.173 -23.791   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      47.323 -19.790   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      41.933 -18.456   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      38.083 -22.457   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.693 -23.791   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      67.797 -23.021   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      28.843 -19.790   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      57.127 -21.481   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      62.462 -23.021   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      51.943 -25.125   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      46.553 -21.124   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      42.703 -17.123   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.313 -21.124   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      33.463 -25.125   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      28.073 -21.124   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      69.130 -23.791   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      58.461 -20.711   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      63.796 -23.791   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      53.483 -25.125   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      47.323 -22.457   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      44.243 -17.123   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      38.083 -19.790   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      35.003 -25.125   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      28.843 -22.457   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      70.464 -23.021   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      57.127 -18.401   0.000  0.00  0.00           C+0
CONECT    1   59   78                                                       
CONECT    2   61   77                                                       
CONECT    3   62   79                                                       
CONECT    4   63   80                                                       
CONECT    5   64   81                                                       
CONECT    6   65   82                                                       
CONECT    7   66   83                                                       
CONECT    8   60   84                                                       
CONECT    9   58  104                                                       
CONECT   10   49                                                            
CONECT   11   50                                                            
CONECT   12   51                                                            
CONECT   13   52                                                            
CONECT   14   53                                                            
CONECT   15   54                                                            
CONECT   16   55                                                            
CONECT   17   56                                                            
CONECT   18   57                                                            
CONECT   19   67                                                            
CONECT   20   85                                                            
CONECT   21   86                                                            
CONECT   22   87                                                            
CONECT   23   88                                                            
CONECT   24   89                                                            
CONECT   25   90                                                            
CONECT   26   91                                                            
CONECT   27   92                                                            
CONECT   28   93                                                            
CONECT   29   94                                                            
CONECT   30   59   68                                                       
CONECT   31   60   69                                                       
CONECT   32   61   70                                                       
CONECT   33   62   71                                                       
CONECT   34   63   72                                                       
CONECT   35   64   73                                                       
CONECT   36   65   74                                                       
CONECT   37   67   75                                                       
CONECT   38   66   76                                                       
CONECT   39  104                                                            
CONECT   40   95  104                                                       
CONECT   41   96                                                            
CONECT   42   97                                                            
CONECT   43   98                                                            
CONECT   44   99                                                            
CONECT   45  100                                                            
CONECT   46  101                                                            
CONECT   47  102                                                            
CONECT   48  103                                                            
CONECT   49   10   68                                                       
CONECT   50   11   69                                                       
CONECT   51   12   70                                                       
CONECT   52   13   71                                                       
CONECT   53   14   72                                                       
CONECT   54   15   73                                                       
CONECT   55   16   74                                                       
CONECT   56   17   75                                                       
CONECT   57   18   76                                                       
CONECT   58    9                                                            
CONECT   59    1   30   95                                                  
CONECT   60    8   31   96                                                  
CONECT   61    2   32   97                                                  
CONECT   62    3   33   98                                                  
CONECT   63    4   34   99                                                  
CONECT   64    5   35  100                                                  
CONECT   65    6   36  101                                                  
CONECT   66    7   38  102                                                  
CONECT   67   19   37  103                                                  
CONECT   68   30   49   77                                                  
CONECT   69   31   50   78                                                  
CONECT   70   32   51   79                                                  
CONECT   71   33   52   80                                                  
CONECT   72   34   53   81                                                  
CONECT   73   35   54   82                                                  
CONECT   74   36   55   83                                                  
CONECT   75   37   56   84                                                  
CONECT   76   38   57   85                                                  
CONECT   77    2   68   86                                                  
CONECT   78    1   69   87                                                  
CONECT   79    3   70   88                                                  
CONECT   80    4   71   89                                                  
CONECT   81    5   72   90                                                  
CONECT   82    6   73   91                                                  
CONECT   83    7   74   92                                                  
CONECT   84    8   75   94                                                  
CONECT   85   20   76   93                                                  
CONECT   86   21   77   95                                                  
CONECT   87   22   78   96                                                  
CONECT   88   23   79   97                                                  
CONECT   89   24   80   98                                                  
CONECT   90   25   81   99                                                  
CONECT   91   26   82  100                                                  
CONECT   92   27   83  101                                                  
CONECT   93   28   85  102                                                  
CONECT   94   29   84  103                                                  
CONECT   95   40   59   86                                                  
CONECT   96   41   60   87                                                  
CONECT   97   42   61   88                                                  
CONECT   98   43   62   89                                                  
CONECT   99   44   63   90                                                  
CONECT  100   45   64   91                                                  
CONECT  101   46   65   92                                                  
CONECT  102   47   66   93                                                  
CONECT  103   48   67   94                                                  
CONECT  104    9   39   40                                                  
MASTER        0    0    0    0    0    0    0    0  104    0  224    0
END
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3D PDB for HMDB0003404 (Chitosan)

COMPND    HMDB0003404
HETATM    1  C1  UNL     1     -13.541   4.108  -1.743  1.00  0.00           C  
HETATM    2  O1  UNL     1     -12.559   3.086  -1.958  1.00  0.00           O  
HETATM    3  C2  UNL     1     -11.878   2.570  -0.855  1.00  0.00           C  
HETATM    4  O2  UNL     1     -12.153   3.026   0.272  1.00  0.00           O  
HETATM    5  N1  UNL     1     -10.915   1.574  -1.018  1.00  0.00           N  
HETATM    6  C3  UNL     1     -10.146   0.961   0.053  1.00  0.00           C  
HETATM    7  C4  UNL     1     -10.320  -0.500   0.038  1.00  0.00           C  
HETATM    8  O3  UNL     1     -11.021  -1.041   1.119  1.00  0.00           O  
HETATM    9  C5  UNL     1     -12.184  -1.644   0.725  1.00  0.00           C  
HETATM   10  C6  UNL     1     -13.399  -1.278   1.501  1.00  0.00           C  
HETATM   11  C7  UNL     1     -14.186  -0.119   0.927  1.00  0.00           C  
HETATM   12  O4  UNL     1     -15.111   0.350   1.888  1.00  0.00           O  
HETATM   13  O5  UNL     1     -14.207  -2.345   1.865  1.00  0.00           O  
HETATM   14  C8  UNL     1     -14.510  -3.201   0.781  1.00  0.00           C  
HETATM   15  O6  UNL     1     -15.439  -2.559   0.032  1.00  0.00           O  
HETATM   16  C9  UNL     1     -16.728  -3.033   0.072  1.00  0.00           C  
HETATM   17  C10 UNL     1     -17.158  -3.350  -1.337  1.00  0.00           C  
HETATM   18  C11 UNL     1     -16.122  -4.181  -2.013  1.00  0.00           C  
HETATM   19  O7  UNL     1     -16.435  -4.409  -3.359  1.00  0.00           O  
HETATM   20  O8  UNL     1     -18.425  -3.932  -1.371  1.00  0.00           O  
HETATM   21  C12 UNL     1     -19.344  -2.920  -1.064  1.00  0.00           C  
HETATM   22  O9  UNL     1     -20.608  -3.478  -1.138  1.00  0.00           O  
HETATM   23  C13 UNL     1     -19.098  -2.541   0.378  1.00  0.00           C  
HETATM   24  N2  UNL     1     -20.117  -1.668   0.898  1.00  0.00           N  
HETATM   25  C14 UNL     1     -17.707  -1.981   0.579  1.00  0.00           C  
HETATM   26  O10 UNL     1     -17.571  -1.746   1.946  1.00  0.00           O  
HETATM   27  C15 UNL     1     -13.288  -3.706   0.110  1.00  0.00           C  
HETATM   28  N3  UNL     1     -13.208  -5.149   0.035  1.00  0.00           N  
HETATM   29  C16 UNL     1     -12.065  -3.186   0.890  1.00  0.00           C  
HETATM   30  O11 UNL     1     -10.897  -3.618   0.310  1.00  0.00           O  
HETATM   31  O12 UNL     1      -9.152  -1.155  -0.206  1.00  0.00           O  
HETATM   32  C17 UNL     1      -8.034  -0.879   0.498  1.00  0.00           C  
HETATM   33  C18 UNL     1      -7.969  -1.690   1.763  1.00  0.00           C  
HETATM   34  O13 UNL     1      -9.015  -1.438   2.632  1.00  0.00           O  
HETATM   35  C19 UNL     1      -7.758   0.575   0.719  1.00  0.00           C  
HETATM   36  O14 UNL     1      -6.474   0.878   0.318  1.00  0.00           O  
HETATM   37  C20 UNL     1      -5.673   1.495   1.245  1.00  0.00           C  
HETATM   38  O15 UNL     1      -5.382   2.770   0.753  1.00  0.00           O  
HETATM   39  C21 UNL     1      -4.266   2.776  -0.079  1.00  0.00           C  
HETATM   40  C22 UNL     1      -4.427   1.923  -1.310  1.00  0.00           C  
HETATM   41  O16 UNL     1      -3.281   1.961  -2.123  1.00  0.00           O  
HETATM   42  C23 UNL     1      -3.007   2.459   0.707  1.00  0.00           C  
HETATM   43  O17 UNL     1      -2.271   3.614   0.973  1.00  0.00           O  
HETATM   44  C24 UNL     1      -0.968   3.477   0.498  1.00  0.00           C  
HETATM   45  O18 UNL     1      -0.007   3.503   1.459  1.00  0.00           O  
HETATM   46  C25 UNL     1       1.076   4.250   1.198  1.00  0.00           C  
HETATM   47  C26 UNL     1       1.048   5.636   1.833  1.00  0.00           C  
HETATM   48  O19 UNL     1       2.188   6.326   1.447  1.00  0.00           O  
HETATM   49  C27 UNL     1       1.725   4.198  -0.140  1.00  0.00           C  
HETATM   50  O20 UNL     1       2.721   3.207  -0.092  1.00  0.00           O  
HETATM   51  C28 UNL     1       3.932   3.579  -0.583  1.00  0.00           C  
HETATM   52  O21 UNL     1       4.276   2.726  -1.613  1.00  0.00           O  
HETATM   53  C29 UNL     1       4.881   1.541  -1.197  1.00  0.00           C  
HETATM   54  C30 UNL     1       3.978   0.681  -0.371  1.00  0.00           C  
HETATM   55  O22 UNL     1       4.633  -0.483   0.015  1.00  0.00           O  
HETATM   56  C31 UNL     1       6.173   1.766  -0.479  1.00  0.00           C  
HETATM   57  O23 UNL     1       7.284   1.242  -1.094  1.00  0.00           O  
HETATM   58  C32 UNL     1       8.093   0.446  -0.306  1.00  0.00           C  
HETATM   59  O24 UNL     1       9.314   1.085  -0.224  1.00  0.00           O  
HETATM   60  C33 UNL     1      10.173   0.808  -1.270  1.00  0.00           C  
HETATM   61  C34 UNL     1       9.724   1.354  -2.605  1.00  0.00           C  
HETATM   62  O25 UNL     1      10.701   0.975  -3.535  1.00  0.00           O  
HETATM   63  C35 UNL     1      10.590  -0.621  -1.331  1.00  0.00           C  
HETATM   64  O26 UNL     1      11.618  -0.808  -0.394  1.00  0.00           O  
HETATM   65  C36 UNL     1      12.795  -1.288  -1.017  1.00  0.00           C  
HETATM   66  O27 UNL     1      13.134  -2.431  -0.338  1.00  0.00           O  
HETATM   67  C37 UNL     1      14.442  -2.877  -0.573  1.00  0.00           C  
HETATM   68  C38 UNL     1      14.609  -4.151   0.210  1.00  0.00           C  
HETATM   69  O28 UNL     1      15.828  -4.759   0.060  1.00  0.00           O  
HETATM   70  C39 UNL     1      15.341  -1.808  -0.049  1.00  0.00           C  
HETATM   71  O29 UNL     1      16.655  -2.164   0.002  1.00  0.00           O  
HETATM   72  C40 UNL     1      17.307  -1.737   1.135  1.00  0.00           C  
HETATM   73  O30 UNL     1      18.314  -0.809   0.851  1.00  0.00           O  
HETATM   74  C41 UNL     1      19.281  -1.266  -0.004  1.00  0.00           C  
HETATM   75  C42 UNL     1      19.225  -0.595  -1.342  1.00  0.00           C  
HETATM   76  O31 UNL     1      19.411   0.772  -1.226  1.00  0.00           O  
HETATM   77  C43 UNL     1      19.300  -2.771  -0.155  1.00  0.00           C  
HETATM   78  O32 UNL     1      20.581  -3.124  -0.575  1.00  0.00           O  
HETATM   79  C44 UNL     1      19.036  -3.467   1.153  1.00  0.00           C  
HETATM   80  O33 UNL     1      18.791  -4.808   0.894  1.00  0.00           O  
HETATM   81  C45 UNL     1      17.891  -2.859   1.912  1.00  0.00           C  
HETATM   82  N4  UNL     1      18.335  -2.414   3.240  1.00  0.00           N  
HETATM   83  C46 UNL     1      15.240  -0.669  -1.113  1.00  0.00           C  
HETATM   84  O34 UNL     1      16.062   0.377  -0.755  1.00  0.00           O  
HETATM   85  C47 UNL     1      13.810  -0.181  -0.965  1.00  0.00           C  
HETATM   86  N5  UNL     1      13.557   0.699  -2.117  1.00  0.00           N  
HETATM   87  C48 UNL     1       9.451  -1.545  -1.093  1.00  0.00           C  
HETATM   88  O35 UNL     1       9.291  -2.458  -2.170  1.00  0.00           O  
HETATM   89  C49 UNL     1       8.121  -0.929  -0.852  1.00  0.00           C  
HETATM   90  N6  UNL     1       7.450  -1.810   0.132  1.00  0.00           N  
HETATM   91  C50 UNL     1       6.372   3.264  -0.181  1.00  0.00           C  
HETATM   92  O36 UNL     1       7.331   3.340   0.819  1.00  0.00           O  
HETATM   93  C51 UNL     1       5.046   3.688   0.447  1.00  0.00           C  
HETATM   94  N7  UNL     1       5.210   5.044   0.924  1.00  0.00           N  
HETATM   95  C52 UNL     1       0.691   3.846  -1.195  1.00  0.00           C  
HETATM   96  O37 UNL     1       0.884   4.476  -2.398  1.00  0.00           O  
HETATM   97  C53 UNL     1      -0.632   4.402  -0.626  1.00  0.00           C  
HETATM   98  N8  UNL     1      -1.622   4.511  -1.652  1.00  0.00           N  
HETATM   99  C54 UNL     1      -3.384   1.771   2.027  1.00  0.00           C  
HETATM  100  O38 UNL     1      -2.285   1.218   2.635  1.00  0.00           O  
HETATM  101  C55 UNL     1      -4.454   0.745   1.664  1.00  0.00           C  
HETATM  102  N9  UNL     1      -4.751   0.025   2.914  1.00  0.00           N  
HETATM  103  C56 UNL     1      -8.727   1.462  -0.023  1.00  0.00           C  
HETATM  104  O39 UNL     1      -8.694   2.756   0.475  1.00  0.00           O  
HETATM  105  H1  UNL     1     -14.334   3.654  -1.120  1.00  0.00           H  
HETATM  106  H2  UNL     1     -13.985   4.435  -2.689  1.00  0.00           H  
HETATM  107  H3  UNL     1     -13.099   4.939  -1.162  1.00  0.00           H  
HETATM  108  H4  UNL     1     -10.694   1.206  -1.981  1.00  0.00           H  
HETATM  109  H5  UNL     1     -10.630   1.366   0.996  1.00  0.00           H  
HETATM  110  H6  UNL     1     -10.976  -0.739  -0.872  1.00  0.00           H  
HETATM  111  H7  UNL     1     -12.365  -1.524  -0.352  1.00  0.00           H  
HETATM  112  H8  UNL     1     -13.009  -0.881   2.494  1.00  0.00           H  
HETATM  113  H9  UNL     1     -13.486   0.703   0.705  1.00  0.00           H  
HETATM  114  H10 UNL     1     -14.740  -0.349   0.013  1.00  0.00           H  
HETATM  115  H11 UNL     1     -14.654   0.369   2.788  1.00  0.00           H  
HETATM  116  H12 UNL     1     -15.007  -4.071   1.302  1.00  0.00           H  
HETATM  117  H13 UNL     1     -16.901  -3.912   0.692  1.00  0.00           H  
HETATM  118  H14 UNL     1     -17.179  -2.362  -1.884  1.00  0.00           H  
HETATM  119  H15 UNL     1     -15.854  -5.079  -1.455  1.00  0.00           H  
HETATM  120  H16 UNL     1     -15.194  -3.536  -2.060  1.00  0.00           H  
HETATM  121  H17 UNL     1     -16.279  -3.563  -3.859  1.00  0.00           H  
HETATM  122  H18 UNL     1     -19.267  -2.063  -1.751  1.00  0.00           H  
HETATM  123  H19 UNL     1     -20.840  -3.785  -2.051  1.00  0.00           H  
HETATM  124  H20 UNL     1     -19.142  -3.474   0.975  1.00  0.00           H  
HETATM  125  H21 UNL     1     -19.758  -0.886   1.465  1.00  0.00           H  
HETATM  126  H22 UNL     1     -20.846  -2.200   1.459  1.00  0.00           H  
HETATM  127  H23 UNL     1     -17.630  -1.040   0.008  1.00  0.00           H  
HETATM  128  H24 UNL     1     -17.515  -2.592   2.432  1.00  0.00           H  
HETATM  129  H25 UNL     1     -13.122  -3.311  -0.913  1.00  0.00           H  
HETATM  130  H26 UNL     1     -12.688  -5.430  -0.822  1.00  0.00           H  
HETATM  131  H27 UNL     1     -12.849  -5.581   0.907  1.00  0.00           H  
HETATM  132  H28 UNL     1     -12.216  -3.468   1.936  1.00  0.00           H  
HETATM  133  H29 UNL     1     -11.058  -4.250  -0.434  1.00  0.00           H  
HETATM  134  H30 UNL     1      -7.175  -1.309  -0.134  1.00  0.00           H  
HETATM  135  H31 UNL     1      -7.873  -2.786   1.541  1.00  0.00           H  
HETATM  136  H32 UNL     1      -7.030  -1.471   2.355  1.00  0.00           H  
HETATM  137  H33 UNL     1      -8.940  -1.900   3.485  1.00  0.00           H  
HETATM  138  H34 UNL     1      -7.865   0.831   1.781  1.00  0.00           H  
HETATM  139  H35 UNL     1      -6.287   1.644   2.158  1.00  0.00           H  
HETATM  140  H36 UNL     1      -4.158   3.822  -0.435  1.00  0.00           H  
HETATM  141  H37 UNL     1      -5.239   2.337  -1.980  1.00  0.00           H  
HETATM  142  H38 UNL     1      -4.735   0.881  -1.113  1.00  0.00           H  
HETATM  143  H39 UNL     1      -2.583   1.343  -1.838  1.00  0.00           H  
HETATM  144  H40 UNL     1      -2.420   1.697   0.166  1.00  0.00           H  
HETATM  145  H41 UNL     1      -0.910   2.423   0.048  1.00  0.00           H  
HETATM  146  H42 UNL     1       1.899   3.739   1.891  1.00  0.00           H  
HETATM  147  H43 UNL     1       1.179   5.515   2.968  1.00  0.00           H  
HETATM  148  H44 UNL     1       0.117   6.178   1.743  1.00  0.00           H  
HETATM  149  H45 UNL     1       2.925   6.296   2.079  1.00  0.00           H  
HETATM  150  H46 UNL     1       2.163   5.158  -0.504  1.00  0.00           H  
HETATM  151  H47 UNL     1       3.844   4.606  -0.991  1.00  0.00           H  
HETATM  152  H48 UNL     1       5.035   0.970  -2.164  1.00  0.00           H  
HETATM  153  H49 UNL     1       3.090   0.324  -0.973  1.00  0.00           H  
HETATM  154  H50 UNL     1       3.594   1.139   0.552  1.00  0.00           H  
HETATM  155  H51 UNL     1       4.241  -0.938   0.779  1.00  0.00           H  
HETATM  156  H52 UNL     1       6.109   1.329   0.539  1.00  0.00           H  
HETATM  157  H53 UNL     1       7.703   0.390   0.755  1.00  0.00           H  
HETATM  158  H54 UNL     1      11.105   1.405  -1.022  1.00  0.00           H  
HETATM  159  H55 UNL     1       8.719   1.040  -2.908  1.00  0.00           H  
HETATM  160  H56 UNL     1       9.709   2.470  -2.610  1.00  0.00           H  
HETATM  161  H57 UNL     1      10.356   0.318  -4.194  1.00  0.00           H  
HETATM  162  H58 UNL     1      10.982  -0.846  -2.355  1.00  0.00           H  
HETATM  163  H59 UNL     1      12.553  -1.437  -2.096  1.00  0.00           H  
HETATM  164  H60 UNL     1      14.614  -3.030  -1.664  1.00  0.00           H  
HETATM  165  H61 UNL     1      14.396  -3.876   1.284  1.00  0.00           H  
HETATM  166  H62 UNL     1      13.738  -4.814  -0.057  1.00  0.00           H  
HETATM  167  H63 UNL     1      15.757  -5.643   0.541  1.00  0.00           H  
HETATM  168  H64 UNL     1      14.962  -1.322   0.876  1.00  0.00           H  
HETATM  169  H65 UNL     1      16.541  -1.169   1.737  1.00  0.00           H  
HETATM  170  H66 UNL     1      20.273  -0.992   0.447  1.00  0.00           H  
HETATM  171  H67 UNL     1      20.071  -0.975  -1.952  1.00  0.00           H  
HETATM  172  H68 UNL     1      18.283  -0.767  -1.886  1.00  0.00           H  
HETATM  173  H69 UNL     1      18.581   1.306  -1.309  1.00  0.00           H  
HETATM  174  H70 UNL     1      18.602  -3.103  -0.956  1.00  0.00           H  
HETATM  175  H71 UNL     1      21.180  -2.358  -0.672  1.00  0.00           H  
HETATM  176  H72 UNL     1      19.942  -3.420   1.793  1.00  0.00           H  
HETATM  177  H73 UNL     1      19.195  -5.420   1.585  1.00  0.00           H  
HETATM  178  H74 UNL     1      17.098  -3.608   2.129  1.00  0.00           H  
HETATM  179  H75 UNL     1      17.485  -2.347   3.830  1.00  0.00           H  
HETATM  180  H76 UNL     1      18.980  -3.142   3.597  1.00  0.00           H  
HETATM  181  H77 UNL     1      15.420  -1.127  -2.075  1.00  0.00           H  
HETATM  182  H78 UNL     1      16.198   1.015  -1.476  1.00  0.00           H  
HETATM  183  H79 UNL     1      13.754   0.439  -0.072  1.00  0.00           H  
HETATM  184  H80 UNL     1      14.127   1.568  -2.027  1.00  0.00           H  
HETATM  185  H81 UNL     1      13.823   0.149  -2.974  1.00  0.00           H  
HETATM  186  H82 UNL     1       9.754  -2.224  -0.241  1.00  0.00           H  
HETATM  187  H83 UNL     1       8.349  -2.753  -2.203  1.00  0.00           H  
HETATM  188  H84 UNL     1       7.454  -1.046  -1.764  1.00  0.00           H  
HETATM  189  H85 UNL     1       8.078  -2.579   0.451  1.00  0.00           H  
HETATM  190  H86 UNL     1       7.097  -1.276   0.939  1.00  0.00           H  
HETATM  191  H87 UNL     1       6.560   3.859  -1.066  1.00  0.00           H  
HETATM  192  H88 UNL     1       7.011   2.807   1.583  1.00  0.00           H  
HETATM  193  H89 UNL     1       4.769   3.050   1.304  1.00  0.00           H  
HETATM  194  H90 UNL     1       4.748   5.719   0.291  1.00  0.00           H  
HETATM  195  H91 UNL     1       6.220   5.292   0.976  1.00  0.00           H  
HETATM  196  H92 UNL     1       0.623   2.751  -1.344  1.00  0.00           H  
HETATM  197  H93 UNL     1       1.432   3.927  -3.032  1.00  0.00           H  
HETATM  198  H94 UNL     1      -0.390   5.406  -0.288  1.00  0.00           H  
HETATM  199  H95 UNL     1      -1.285   4.073  -2.527  1.00  0.00           H  
HETATM  200  H96 UNL     1      -1.798   5.509  -1.879  1.00  0.00           H  
HETATM  201  H97 UNL     1      -3.895   2.557   2.623  1.00  0.00           H  
HETATM  202  H98 UNL     1      -2.071   1.749   3.440  1.00  0.00           H  
HETATM  203  H99 UNL     1      -4.084  -0.016   0.980  1.00  0.00           H  
HETATM  204  HA0 UNL     1      -3.957  -0.609   3.168  1.00  0.00           H  
HETATM  205  HA1 UNL     1      -4.994   0.665   3.686  1.00  0.00           H  
HETATM  206  HA2 UNL     1      -8.417   1.502  -1.081  1.00  0.00           H  
HETATM  207  HA3 UNL     1      -9.355   2.790   1.239  1.00  0.00           H  
CONECT    1    2  105  106  107
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6  108
CONECT    6    7  103  109
CONECT    7    8   31  110
CONECT    8    9
CONECT    9   10   29  111
CONECT   10   11   13  112
CONECT   11   12  113  114
CONECT   12  115
CONECT   13   14
CONECT   14   15   27  116
CONECT   15   16
CONECT   16   17   25  117
CONECT   17   18   20  118
CONECT   18   19  119  120
CONECT   19  121
CONECT   20   21
CONECT   21   22   23  122
CONECT   22  123
CONECT   23   24   25  124
CONECT   24  125  126
CONECT   25   26  127
CONECT   26  128
CONECT   27   28   29  129
CONECT   28  130  131
CONECT   29   30  132
CONECT   30  133
CONECT   31   32
CONECT   32   33   35  134
CONECT   33   34  135  136
CONECT   34  137
CONECT   35   36  103  138
CONECT   36   37
CONECT   37   38  101  139
CONECT   38   39
CONECT   39   40   42  140
CONECT   40   41  141  142
CONECT   41  143
CONECT   42   43   99  144
CONECT   43   44
CONECT   44   45   97  145
CONECT   45   46
CONECT   46   47   49  146
CONECT   47   48  147  148
CONECT   48  149
CONECT   49   50   95  150
CONECT   50   51
CONECT   51   52   93  151
CONECT   52   53
CONECT   53   54   56  152
CONECT   54   55  153  154
CONECT   55  155
CONECT   56   57   91  156
CONECT   57   58
CONECT   58   59   89  157
CONECT   59   60
CONECT   60   61   63  158
CONECT   61   62  159  160
CONECT   62  161
CONECT   63   64   87  162
CONECT   64   65
CONECT   65   66   85  163
CONECT   66   67
CONECT   67   68   70  164
CONECT   68   69  165  166
CONECT   69  167
CONECT   70   71   83  168
CONECT   71   72
CONECT   72   73   81  169
CONECT   73   74
CONECT   74   75   77  170
CONECT   75   76  171  172
CONECT   76  173
CONECT   77   78   79  174
CONECT   78  175
CONECT   79   80   81  176
CONECT   80  177
CONECT   81   82  178
CONECT   82  179  180
CONECT   83   84   85  181
CONECT   84  182
CONECT   85   86  183
CONECT   86  184  185
CONECT   87   88   89  186
CONECT   88  187
CONECT   89   90  188
CONECT   90  189  190
CONECT   91   92   93  191
CONECT   92  192
CONECT   93   94  193
CONECT   94  194  195
CONECT   95   96   97  196
CONECT   96  197
CONECT   97   98  198
CONECT   98  199  200
CONECT   99  100  101  201
CONECT  100  202
CONECT  101  102  203
CONECT  102  204  205
CONECT  103  104  206
CONECT  104  207
END
Download

SMILES for HMDB0003404 (Chitosan)

COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO
Download

INCHI for HMDB0003404 (Chitosan)

InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/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+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
beta-1,4-Poly-D-glucosamineHMDB
beta-1,4-Poly-delta-glucosamineHMDB
ChicolHMDB
Chitopearl 3510HMDB
Chitopearl BC 3000HMDB
Chitopearl BCW 2500HMDB
Chitopearl BCW 3000HMDB
Chitopearl BCW 3500HMDB
Chitopearl BCW 3505HMDB
Chitopearl BCW 3507HMDB
CTA 4HMDB
DeacetylchitinHMDB
Flonac CHMDB
Flonac NHMDB
Kimitsu chitosan FHMDB
Kimitsu chitosan F 2HMDB
Kimitsu chitosan HHMDB
Kimitsu chitosan LHMDB
Kimitsu chitosan mHMDB
Kytex HHMDB
Kytex mHMDB
PoliglusamHMDB
Sea cure FHMDB
Sea cure plusHMDB
YEAHMDB
N-[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxycarboximidateHMDB
ChitosanMeSH
Chemical FormulaC56H103N9O39
Average Molecular Weight1526.4539
Monoisotopic Molecular Weight1525.635314599
IUPAC Namemethyl N-[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
Traditional Namechitosan
CAS Registry Number9012-76-4
SMILES
COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO
InChI Identifier
InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/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+/m1/s1
InChI KeyFLASNYPZGWUPSU-SICDJOISSA-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
  • Aminoglycoside core
  • Glycosyl compound
  • O-glycosyl compound
  • Amino saccharide
  • Oxane
  • Methylcarbamate
  • Carbamic acid ester
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Hemiacetal
  • Carbonic acid derivative
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary alcohol
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-11.706 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility69.3 g/LALOGPS
logP-2.6ALOGPS
logP-18ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge8ChemAxon
Hydrogen Acceptor Count46ChemAxon
Hydrogen Donor Count29ChemAxon
Polar Surface Area808 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity321.21 m³·mol⁻¹ChemAxon
Polarizability144.92 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 10V, Positive-QTOFsplash10-0a4i-0101090000-0af9d88d6e547a866bbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 20V, Positive-QTOFsplash10-0bt9-2505390220-902ec8da722e5ec5abbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 40V, Positive-QTOFsplash10-0a4i-1606390000-b1593d4ad805f4f2e7022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 10V, Negative-QTOFsplash10-0r6r-4181970430-07dfcf890d2963fd841d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 20V, Negative-QTOFsplash10-0a4i-1436891112-9f1d5fc3dc6dc10242dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 40V, Negative-QTOFsplash10-000i-1340910000-8954a5bf7dad983817a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 10V, Negative-QTOFsplash10-00e9-1001950000-68536e28102cb2056d7d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 20V, Negative-QTOFsplash10-00di-5102691011-e76175d3f0bcd34f3a962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 40V, Negative-QTOFsplash10-05i0-5719756223-7bd4cf98b39884bfd0432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 10V, Positive-QTOFsplash10-08ov-0904241110-9d44fc210009a1c3ab6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 20V, Positive-QTOFsplash10-03ml-0901030100-fb92df4c6000e4bcb3f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chitosan 40V, Positive-QTOFsplash10-03dm-3901010000-2ba9b0e887f4ac55c9cf2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Bladder
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Neuron
  • Placenta
  • Platelet
  • Prostate
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 IDFDB015634
KNApSAcK IDNot Available
Chemspider ID64870
KEGG Compound IDC00734
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChitosan
METLIN IDNot Available
PubChem Compound71853
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228111
References
Synthesis ReferenceRashad, Mona M.; Abdou, Hala M.; Mahmoud, Abeer E. Production of chitosan from Pleurotus ostreatus by solid state fermentation. AFS, Advances in Food Sciences (2007), 29(1), 21-26.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Howling GI, Dettmar PW, Goddard PA, Hampson FC, Dornish M, Wood EJ: The effect of chitin and chitosan on the proliferation of human skin fibroblasts and keratinocytes in vitro. Biomaterials. 2001 Nov;22(22):2959-66. [PubMed:11575470 ]
  2. Stone CA, Wright H, Clarke T, Powell R, Devaraj VS: Healing at skin graft donor sites dressed with chitosan. Br J Plast Surg. 2000 Oct;53(7):601-6. [PubMed:11000077 ]
  3. van der Lubben IM, Verhoef JC, Borchard G, Junginger HE: Chitosan for mucosal vaccination. Adv Drug Deliv Rev. 2001 Nov 5;52(2):139-44. [PubMed:11718937 ]
  4. Rosales-Cortes M, Peregrina-Sandoval J, Banuelos-Pineda J, Castellanos-Martinez EE, Gomez-Pinedo UA, Albarran-Rodriguez E: [Regeneration of the axotomised sciatic nerve in dogs using the tubulisation technique with Chitosan biomaterial preloaded with progesterone]. Rev Neurol. 2003 Jun 16-30;36(12):1137-41. [PubMed:12833231 ]
  5. Rana V, Babita K, Goyal D, Tiwary A: Sodium citrate cross-linked chitosan films: optimization as substitute for human/rat/rabbit epidermal sheets. J Pharm Pharm Sci. 2004 Dec 20;8(1):10-7. [PubMed:15946593 ]
  6. Pogozheva AV, Baigarin EK, Derbeneva SA, Varsanovich EA, Miagkova MA: [The study of influence of chitosan on clinical, metabolic and immune parameters in patients with cardiovascular diseases]. Vopr Pitan. 2005;74(4):27-30. [PubMed:16265912 ]
  7. Lin CW, Lin JC: Characterization and blood coagulation evaluation of the water-soluble chitooligosaccharides prepared by a facile fractionation method. Biomacromolecules. 2003 Nov-Dec;4(6):1691-7. [PubMed:14606897 ]
  8. Drenda P, Lampe P, Gorka Z, Bursig H, Dylag S: [Evaluation of the usefulness of dressings made from chitosan and lyophilized human placenta on wound healing]. Wiad Lek. 1997;50 Suppl 1 Pt 2:252-6. [PubMed:9424883 ]
  9. Guo JX, Ping QN, Dong J, Li ZR, Li CJ: [Mechanisms of action of transportation of liposomes and chitosan-coated liposomes containing leuprolide across intestine and Caco-2 cell]. Yao Xue Xue Bao. 2005 Jan;40(1):65-70. [PubMed:15881330 ]
  10. Zahorska-Markiewicz B, Krotkiewski M, Olszanecka-Glinianowicz M, Zurakowski A: [Effect of chitosan in complex management of obesity]. Pol Merkur Lekarski. 2002 Aug;13(74):129-32. [PubMed:12420344 ]
  11. Lekka M, Laidler P, Ignacak J, Labedz M, Lekki J, Struszczyk H, Stachura Z, Hrynkiewicz AZ: The effect of chitosan on stiffness and glycolytic activity of human bladder cells. Biochim Biophys Acta. 2001 Aug 22;1540(2):127-36. [PubMed:11513974 ]
  12. Saintigny G, Bonnard M, Damour O, Collombel C: Reconstruction of epidermis on a chitosan cross-linked collagen-GAG lattice: effect of fibroblasts. Acta Derm Venereol. 1993 Jun;73(3):175-80. [PubMed:8105612 ]
  13. Suzuki T, Mizushima Y, Umeda T, Ohashi R: Further biocompatibility testing of silica-chitosan complex membrane in the production of tissue plasminogen activator by epithelial and fibroblast cells. J Biosci Bioeng. 1999;88(2):194-9. [PubMed:16232597 ]
  14. Gingras M, Paradis I, Berthod F: Nerve regeneration in a collagen-chitosan tissue-engineered skin transplanted on nude mice. Biomaterials. 2003 Apr;24(9):1653-61. [PubMed:12559825 ]
  15. Springate CM, Jackson JK, Gleave ME, Burt HM: Efficacy of an intratumoral controlled release formulation of clusterin antisense oligonucleotide complexed with chitosan containing paclitaxel or docetaxel in prostate cancer xenograft models. Cancer Chemother Pharmacol. 2005 Sep;56(3):239-47. Epub 2005 Apr 30. [PubMed:15864591 ]