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Showing NP-Card for Dermatan (NP0334076)

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Record Information
Version2.0
Created at2024-09-09 22:04:44 UTC
Updated at2024-09-09 22:04:44 UTC
NP-MRD IDNP0334076
Secondary Accession NumbersNone
Natural Product Identification
Common NameDermatan
DescriptionA naturally occurring glycosaminoglycan found mostly in the skin and in connective tissue. It differs from chondroitin sulfate A (see chondroitin sulfateS) by containing Iduronic acid in place of glucuronic acid, its epimer, at carbon atom 5. (From Merck, 12th ed) Dermatan sulfate consists of sulfated N-acetylgalactosamine alternating with uronic acid residues. The latter are predominantly L-Iduronic acid, some of which are sulfated; there are also occasional glucuronic acid residues. Degradation proceeds stepwise from the nonreducing end by the sequential action of three exo-glycosidases (alpha-L-iduronidase, beta-glucuronidase, and beta-hexosaminidase) and two sulfatases (iduronate 2-sulfatase and N-acetylgalactosamine 4-sulfatase). An endoglycosidase, hyaluronidase, may also participate to a limited extent in the degradation process by cleaving next to the occasional glucuronic acid residues. -- OMMBID 136-2 [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334076 (Dermatan)


  Mrv1652305221920502D          

 44 45  0  0  1  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   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   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  4  0  0  0
  8  4  1  6  0  0  0
  9  5  1  1  0  0  0
 10  6  1  6  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 14 17  1  6  0  0  0
 18 11  1  0  0  0  0
 19  7  2  0  0  0  0
 11 19  1  6  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 29  3  1  0  0  0  0
 18 29  1  1  0  0  0
 30  6  1  0  0  0  0
 16 30  1  6  0  0  0
 31 10  1  0  0  0  0
 31 14  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 15 33  1  1  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  2  0  0  0  0
 34 33  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  1  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
 13 40  1  1  0  0  0
 14 41  1  1  0  0  0
 15 42  1  6  0  0  0
 16 43  1  6  0  0  0
 18 44  1  6  0  0  0
M  CHG  1  21  -1
M  END
Download

3D MOL for NP0334076 (Dermatan)

Download
3D SDF for NP0334076 (Dermatan)

  Mrv1652305221920502D          

 44 45  0  0  1  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   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   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  4  0  0  0
  8  4  1  6  0  0  0
  9  5  1  1  0  0  0
 10  6  1  6  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 14 17  1  6  0  0  0
 18 11  1  0  0  0  0
 19  7  2  0  0  0  0
 11 19  1  6  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 29  3  1  0  0  0  0
 18 29  1  1  0  0  0
 30  6  1  0  0  0  0
 16 30  1  6  0  0  0
 31 10  1  0  0  0  0
 31 14  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 15 33  1  1  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  2  0  0  0  0
 34 33  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  1  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
 13 40  1  1  0  0  0
 14 41  1  1  0  0  0
 15 42  1  6  0  0  0
 16 43  1  6  0  0  0
 18 44  1  6  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
NP0334076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO[C@@]2([H])[C@@]([H])(OS(O)(=O)=O)[C@@]([H])(CO)O[C@@]([H])(OC)[C@]2([H])N=C(C)[O-])O[C@@]([H])(C(O)=O)[C@@]([H])(CC)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1

> <INCHI_KEY>
DYTJJIPHSVVNGF-IPUVJUKZSA-M

> <FORMULA>
(C16H24NO14S)nC2H6

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08125469470899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-6-carboxy-5-ethyl-3,4-dihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-3-yl]ethanecarboximidate

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.2191106341133784

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2154128674237326

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8121542086426876

> <JCHEM_PKA_STRONGEST_BASIC>
1.1119021883258449

> <JCHEM_POLAR_SURFACE_AREA>
233.92999999999992

> <JCHEM_REFRACTIVITY>
117.97329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-heparin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334076 (Dermatan)
Download
PDB for NP0334076 (Dermatan)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.127  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.207  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       2.667  -9.240   0.000  0.00  0.00           S+0
HETATM   35  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3   29                                                            
CONECT    4    1    8                                                       
CONECT    5    9   20                                                       
CONECT    6   10   30                                                       
CONECT    7    2   19   21                                                  
CONECT    8    4   12   14   35                                             
CONECT    9    5   15   32   36                                             
CONECT   10    6   13   31   37                                             
CONECT   11   16   18   19   38                                             
CONECT   12    8   13   22   39                                             
CONECT   13   10   12   23   40                                             
CONECT   14    8   17   31   41                                             
CONECT   15    9   16   33   42                                             
CONECT   16   11   15   30   43                                             
CONECT   17   14   24   25                                                  
CONECT   18   11   29   32   44                                             
CONECT   19    7   11                                                       
CONECT   20    5                                                            
CONECT   21    7                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26   34                                                            
CONECT   27   34                                                            
CONECT   28   34                                                            
CONECT   29    3   18                                                       
CONECT   30    6   16                                                       
CONECT   31   10   14                                                       
CONECT   32    9   18                                                       
CONECT   33   15   34                                                       
CONECT   34   26   27   28   33                                             
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

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3D PDB for NP0334076 (Dermatan)
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SMILES for NP0334076 (Dermatan)
[H][C@]1(CO[C@@]2([H])[C@@]([H])(OS(O)(=O)=O)[C@@]([H])(CO)O[C@@]([H])(OC)[C@]2([H])N=C(C)[O-])O[C@@]([H])(C(O)=O)[C@@]([H])(CC)[C@]([H])(O)[C@@]1([H])O
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INCHI for NP0334076 (Dermatan)
InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1
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View in JSmol
Synonyms
ValueSource
b-HeparinHMDB
beta-HeparinHMDB
Chondroitin sulfate bHMDB
Chondroitin sulfate type bHMDB
Chondroitin sulphate bHMDB
Chondroitin sulphate type bHMDB
Chondroitinsulfuric acid bHMDB
Chondroitinsulfuric acid type bHMDB
Dermatan 4-sulfateHMDB
Dermatan 4-sulphateHMDB
Dermatan hydrogen sulfateHMDB
Dermatan hydrogen sulphateHMDB
Dermatan sulfateHMDB
Dermatan sulphateHMDB
Desmin 370HMDB
DS 435HMDB
MF 701HMDB
Chemical Formula(C16H24NO14S)nC2H6
Average MassNot Available
Monoisotopic MassNot Available
IUPAC NameN-[(2R,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-6-carboxy-5-ethyl-3,4-dihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-3-yl]ethanecarboximidate
Traditional Nameβ-heparin
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO[C@@]2([H])[C@@]([H])(OS(O)(=O)=O)[C@@]([H])(CO)O[C@@]([H])(OC)[C@]2([H])N=C(C)[O-])O[C@@]([H])(C(O)=O)[C@@]([H])(CC)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1
InChI KeyDYTJJIPHSVVNGF-IPUVJUKZSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentN-acyl-alpha-hexosamines  
Alternative Parents
Substituents
  • N-acyl-alpha-hexosamine
    • 

  • C-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide sulfate
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Alkyl sulfate
    • 

  • Sulfuric acid ester
    • 

  • Acetamide
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Organic anion
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ALOGPS
logP-3.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)1.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area233.93 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.97 m³·mol⁻¹ChemAxon
Polarizability47.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022153  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDermatan sulfate  
METLIN IDNot Available
PubChem Compound53477708  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available