Np mrd loader

Showing NP-Card for HPG-beta2-N5a (NP0030347)

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Record Information
Version2.0
Created at2021-06-19 21:43:45 UTC
Updated at2021-06-29 23:58:15 UTC
NP-MRD IDNP0030347
Secondary Accession NumbersNone
Natural Product Identification
Common NameHPG-beta2-N5a
Provided ByJEOL DatabaseJEOL Logo
Description HPG-beta2-N5a is found in Styela plicata. HPG-beta2-N5a was first documented in 2001 (Kato, Y., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030347 (HPG-beta2-N5a)


  Mrv1652306192123433D          

133136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0030347 (HPG-beta2-N5a)

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
   -1.7812   -4.3042    3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -3.8157    3.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -4.5456    2.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0030347 (HPG-beta2-N5a)


  Mrv1652306192123433D          

133136  0  0  0  0            999 V2000
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   -0.6316   -0.6153   -0.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1436   -0.1845   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -1.1978   -2.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2799   -2.2666   -2.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -3.3132   -3.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6425   -4.4468   -3.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -2.7736   -4.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640   -3.7938   -5.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.6168   -4.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0610   -1.0850   -5.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.5442   -3.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3514    0.2944   -3.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.5392   -3.8996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3731    2.4119   -3.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    2.8368   -2.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1893    3.6597   -1.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304    4.2470   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    3.6083   -1.8606 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8455    4.8130   -2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.7200   -2.2270 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1630    3.4549   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    2.2003   -3.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0163    1.3578   -3.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.5303   -4.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346   -0.1283   -5.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.2962   -5.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -0.5783   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6783   -1.4529   -1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -1.2666   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -2.2632   -3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570   -0.3628   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -0.3626    1.9197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2733   -1.1671    2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    0.1100    0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0781    0.3670    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    1.4064    0.0696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3577    1.6690   -1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -4.1887    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7801   -5.3590    3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -1.8925    3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -2.5167    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.2946    4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.2803    5.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    0.8337    5.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -2.0257    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -2.0996    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    0.4060    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.7169    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    1.7068    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.5970    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.3018    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    0.0327    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    2.0934    3.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    4.4338    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    4.6076    3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    3.5072    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    2.9094    3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    2.7054    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.4721    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    0.9831    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.4798    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.8428    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.5424   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -1.0380   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -2.1043   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.6493   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.5597   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.6960   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3061    1.3663   -4.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.9548   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0679    4.4638   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    3.5406    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    3.9083   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    5.4164   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.8712   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9271    3.0508   -4.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    1.5783   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 72  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0030347

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
SBWVKIQIIRVDFC-SCJCVCFWSA-N

> <FORMULA>
C38H66N4O25

> <MOLECULAR_WEIGHT>
978.949

> <EXACT_MASS>
978.401613641

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7008330716065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-10.918592239333332

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.967494916450708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559409131654462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6317891899002346

> <JCHEM_POLAR_SURFACE_AREA>
453.23

> <JCHEM_REFRACTIVITY>
210.9183000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0030347 (HPG-beta2-N5a)

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0030347 (HPG-beta2-N5a)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.781  -4.304   3.265  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.200  -3.816   3.160  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.122  -4.546   2.816  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.345  -2.481   3.435  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.624  -1.770   3.354  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.700  -0.762   4.516  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.718   0.264   4.397  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.892  -1.176   1.923  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.851  -0.339   1.382  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.658  -1.021   0.990  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.658  -0.830   2.009  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.894   0.380   1.885  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.753   1.666   1.938  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.952   2.845   1.814  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.013   0.309   0.623  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.298  -0.253   0.845  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.165   0.442   1.743  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.920   1.843   1.753  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.764   2.538   2.693  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.304   3.997   2.729  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.000   4.057   3.311  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.234   2.405   2.285  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.450   3.042   1.022  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.618   0.924   2.177  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.939   0.842   1.616  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.622   0.144   1.297  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.920  -1.300   1.328  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.550  -2.047   0.379  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.993  -1.383  -0.896  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.720  -3.248   0.580  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.632  -0.615  -0.439  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.144  -0.185  -1.726  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.614  -1.198  -2.404  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.280  -2.267  -2.727  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.365  -3.313  -3.457  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.643  -4.447  -3.614  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.826  -2.774  -4.809  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.464  -3.794  -5.581  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.809  -1.617  -4.608  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.061  -1.085  -5.920  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.258  -0.544  -3.654  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.351   0.294  -3.198  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.439   1.539  -3.900  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.373   2.412  -3.503  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.446   2.837  -2.135  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.189   3.660  -1.830  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.230   4.247  -0.535  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.743   3.608  -1.861  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.845   4.813  -2.639  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.931   2.720  -2.227  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.163   3.455  -2.074  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.831   2.200  -3.672  0.00  0.00           C+0
HETATM   53  N   UNK     0       5.016   1.358  -3.924  0.00  0.00           N+0
HETATM   54  C   UNK     0       5.183   0.530  -4.998  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.535  -0.128  -5.054  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.306   0.296  -5.821  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.168  -0.578  -0.427  0.00  0.00           C+0
HETATM   58  N   UNK     0      -2.678  -1.453  -1.500  0.00  0.00           N+0
HETATM   59  C   UNK     0      -3.870  -1.267  -2.147  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.118  -2.263  -3.246  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.657  -0.363  -1.889  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.217  -0.363   1.920  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.273  -1.167   2.473  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.651   0.110   0.521  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.078   0.367   0.567  0.00  0.00           O+0
HETATM   66  C   UNK     0      -5.971   1.406   0.070  0.00  0.00           C+0
HETATM   67  O   UNK     0      -6.358   1.669  -1.284  0.00  0.00           O+0
HETATM   68  H   UNK     0      -1.290  -4.189   2.295  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.226  -3.738   4.018  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.780  -5.359   3.553  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.522  -1.893   3.542  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.406  -2.517   3.543  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.686  -0.295   4.585  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.518  -1.280   5.465  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.822   0.834   5.179  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.027  -2.026   1.240  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.841  -2.100   0.937  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.250   0.406   2.769  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.288   1.717   2.890  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.498   1.707   1.142  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.574   3.597   1.897  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.137   1.302   0.194  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.990   0.033   2.746  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.600   2.093   3.683  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.240   4.434   1.728  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.971   4.608   3.345  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.428   3.507   2.733  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.886   2.909   3.006  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.300   2.705   0.668  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.649   0.472   3.177  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.580   0.983   2.336  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.733   0.480   0.262  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.649  -1.843   2.139  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.657  -0.542  -0.683  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.121  -1.038  -1.456  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.538  -2.104  -1.512  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.307  -1.649  -0.247  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.401  -1.560  -1.728  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.215  -3.696  -2.877  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.204  -5.309  -4.126  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.522  -4.114  -4.176  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.003  -4.773  -2.632  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.036  -2.419  -5.389  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.831  -3.325  -6.359  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.770  -2.001  -4.242  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.894  -0.561  -5.879  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.505   0.066  -4.170  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.306   1.366  -4.971  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.438   1.955  -1.488  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.708   3.035  -1.910  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.068   4.464  -2.564  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.086   3.541   0.127  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.816   3.908  -0.811  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.155   5.416  -2.301  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.988   1.871  -1.538  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.948   4.360  -2.385  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.927   3.051  -4.360  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.823   1.578  -3.349  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.539  -0.999  -4.392  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.742  -0.449  -6.079  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.319   0.568  -4.742  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.523   0.431  -0.666  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.015  -2.111  -1.910  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.179  -2.261  -3.510  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.842  -3.269  -2.918  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.525  -1.991  -4.123  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.126   0.524   2.558  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.092  -0.810   2.061  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.529  -0.694  -0.212  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.267   0.841  -0.271  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.319   2.254   0.669  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.883   1.379   0.111  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.839   1.021  -1.815  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2   71                                                  
CONECT    5    6    8    4   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6   75                                                       
CONECT    8    5   62    9   76                                             
CONECT    9    8   10                                                       
CONECT   10   57   11    9   77                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   78                                             
CONECT   13   14   12   79   80                                             
CONECT   14   13   81                                                       
CONECT   15   31   12   16   82                                             
CONECT   16   15   17                                                       
CONECT   17   18   26   16   83                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   84                                             
CONECT   20   19   21   85   86                                             
CONECT   21   20   87                                                       
CONECT   22   19   24   23   88                                             
CONECT   23   22   89                                                       
CONECT   24   26   22   25   90                                             
CONECT   25   24   91                                                       
CONECT   26   17   24   27   92                                             
CONECT   27   28   26   93                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   94   95   96                                             
CONECT   30   28                                                            
CONECT   31   57   15   32   97                                             
CONECT   32   33   31                                                       
CONECT   33   32   34   41   98                                             
CONECT   34   35   33                                                       
CONECT   35   37   34   36   99                                             
CONECT   36   35  100  101  102                                             
CONECT   37   39   35   38  103                                             
CONECT   38   37  104                                                       
CONECT   39   41   37   40  105                                             
CONECT   40   39  106                                                       
CONECT   41   39   42   33  107                                             
CONECT   42   41   43                                                       
CONECT   43   44   52   42  108                                             
CONECT   44   45   43                                                       
CONECT   45   46   48   44  109                                             
CONECT   46   45   47  110  111                                             
CONECT   47   46  112                                                       
CONECT   48   50   45   49  113                                             
CONECT   49   48  114                                                       
CONECT   50   51   52   48  115                                             
CONECT   51   50  116                                                       
CONECT   52   50   43   53  117                                             
CONECT   53   54   52  118                                                  
CONECT   54   53   56   55                                                  
CONECT   55   54  119  120  121                                             
CONECT   56   54                                                            
CONECT   57   10   31   58  122                                             
CONECT   58   57   59  123                                                  
CONECT   59   58   61   60                                                  
CONECT   60   59  124  125  126                                             
CONECT   61   59                                                            
CONECT   62    8   64   63  127                                             
CONECT   63   62  128                                                       
CONECT   64   62   65   66  129                                             
CONECT   65   64  130                                                       
CONECT   66   67   64  131  132                                             
CONECT   67   66  133                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   17                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   31                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   43                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   64                                                            
CONECT  130   65                                                            
CONECT  131   66                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  272    0
END
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3D PDB for NP0030347 (HPG-beta2-N5a)

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SMILES for NP0030347 (HPG-beta2-N5a)
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])O[H]
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INCHI for NP0030347 (HPG-beta2-N5a)
InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H66N4O25
Average Mass978.9490 Da
Monoisotopic Mass978.40161 Da
IUPAC NameN-[(2S,3S,4R,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide
Traditional NameN-[(2S,3S,4R,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])O[H]
InChI Identifier
InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+/m0/s1
InChI KeySBWVKIQIIRVDFC-SCJCVCFWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 750 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 750 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Styela plicataJEOL database
    • Kato, Y., et al, Magn. Reson. Chem. 39, 259 (2001)
Chemical Taxonomy
ClassificationNot classified
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-2.2ALOGPS
logP-11ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area453.23 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity210.92 m³·mol⁻¹ChemAxon
Polarizability93.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Kato, Y., et al. (2001). Kato, Y., et al, Magn. Reson. Chem. 39, 259 (2001). Mag. Reson. Chem..