Np mrd loader

Showing NP-Card for astaxanthin diglucoside (NP0025266)

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Record Information
Version2.0
Created at2021-06-19 17:26:06 UTC
Updated at2021-06-29 23:50:06 UTC
NP-MRD IDNP0025266
Secondary Accession NumbersNone
Natural Product Identification
Common Nameastaxanthin diglucoside
Provided ByJEOL DatabaseJEOL Logo
Description astaxanthin diglucoside is found in Chlamydomonas nivalis. astaxanthin diglucoside was first documented in 2008 (Rezanka, T., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025266 (astaxanthin diglucoside)


  Mrv1652306192119263D          

138141  0  0  0  0            999 V2000
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 47116  1  0  0  0  0
 47117  1  0  0  0  0
 47118  1  0  0  0  0
 58132  1  0  0  0  0
M  END
Download

3D MOL for NP0025266 (astaxanthin diglucoside)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   10.7011   -2.4874   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025266 (astaxanthin diglucoside)


  Mrv1652306192119263D          

138141  0  0  0  0            999 V2000
   10.7011   -2.4874   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3474    1.4015    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])C(=O)C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C3=C(C(=O)[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39-,40-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1

> <INCHI_KEY>
OGSBMKNVQQESGO-MRQYANKVSA-N

> <FORMULA>
C52H72O14

> <MOLECULAR_WEIGHT>
921.134

> <EXACT_MASS>
920.492206998

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
106.21142603961489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.505711244666664

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430075892001796

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90889385972382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836996955246

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998

> <JCHEM_REFRACTIVITY>
260.80920000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025266 (astaxanthin diglucoside)

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   10.7011   -2.4874   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -2.1360    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911   -1.1310    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6390   -0.3204    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -0.7951    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738   -0.0479    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.4015    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.6985    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.1650    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.9108    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.4649   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.9511   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.3450    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.1161   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.1997    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.0181    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.8677    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    1.8589    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.8746    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    1.6771    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438    1.6051    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9735    2.3649    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9016    3.4811    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3104    2.1807    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9426    0.9979    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3647    1.3435    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3740    2.0145    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7186    1.2575   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7257    1.5909    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8182    0.8096   -1.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6231    1.8081   -2.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0884    5.8268   -4.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4002    3.7319   -3.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6337    2.9909   -5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8077   -0.3115   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3465    0.0876   -1.5195 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7491    0.9728   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5406   -1.2356   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317   -0.7595    2.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5669   -1.3192    3.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658    0.7699    2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613   -1.3335    2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9451   -2.8154    2.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3022   -3.1776    2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5849   -4.5631    2.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0904   -4.7270    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3590   -6.0936    0.6949 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6592   -6.1408   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4801   -5.7765   -1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5178   -6.5904    1.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8410   -7.9641    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1403   -6.4226    3.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2614   -6.7422    3.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588   -5.0017    3.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1413   -4.9911    4.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3523   -3.0348    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6992   -3.9667    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -1.7425   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205   -2.5623   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1779   -3.4488   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580    0.7158    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7823    1.9679    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149    1.9037   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2625    1.6661    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9402    2.8839    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025266 (astaxanthin diglucoside)

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      10.701  -2.487  -0.941  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.235  -2.136   0.425  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.791  -1.131   1.215  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.639  -0.320   0.824  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.382  -0.795   0.795  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.174  -0.048   0.432  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.347   1.401   0.048  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.991  -0.699   0.461  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.679  -0.165   0.146  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.562  -0.911   0.208  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.197  -0.465  -0.087  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.008   0.951  -0.576  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.186  -1.345   0.069  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.227  -1.116  -0.146  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.949  -0.200   0.519  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.371  -0.018   0.306  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.188   0.868   0.916  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.745   1.859   1.965  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.606   0.875   0.539  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.564   1.677   1.034  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.944   1.605   0.594  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.973   2.365   1.019  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.902   3.481   2.028  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.310   2.181   0.465  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.943   0.998   0.385  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.282   0.841  -0.176  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.365   1.343   0.462  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.374   2.014   1.811  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.719   1.258  -0.177  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.726   1.591   0.454  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.818   0.810  -1.639  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.623   1.808  -2.633  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.598   2.856  -2.577  0.00  0.00           C+0
HETATM   34  O   UNK     0     -14.397   3.650  -1.416  0.00  0.00           O+0
HETATM   35  C   UNK     0     -15.389   4.685  -1.289  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.181   5.341   0.078  0.00  0.00           C+0
HETATM   37  O   UNK     0     -15.442   4.399   1.123  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.241   5.676  -2.449  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.243   6.692  -2.398  0.00  0.00           O+0
HETATM   40  C   UNK     0     -15.361   4.920  -3.779  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.088   5.827  -4.860  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.400   3.732  -3.828  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.634   2.991  -5.035  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.808  -0.312  -1.858  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.347   0.088  -1.520  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.749   0.973  -2.636  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.541  -1.236  -1.484  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.432  -0.760   2.563  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.567  -1.319   3.713  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.566   0.770   2.763  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.861  -1.333   2.644  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.945  -2.815   2.295  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.302  -3.178   2.528  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.585  -4.563   2.339  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.090  -4.727   1.019  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.359  -6.094   0.695  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.659  -6.141  -0.803  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.480  -5.777  -1.527  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.518  -6.590   1.561  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.841  -7.964   1.322  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.140  -6.423   3.039  0.00  0.00           C+0
HETATM   62  O   UNK     0      17.261  -6.742   3.879  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.659  -5.002   3.357  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.141  -4.991   4.698  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.352  -3.035   0.885  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.699  -3.967   0.156  0.00  0.00           O+0
HETATM   67  H   UNK     0      10.009  -1.742  -1.342  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.521  -2.562  -1.664  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.178  -3.449  -0.907  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.858   0.716   0.580  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.228  -1.839   1.069  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.782   1.968   0.880  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.415   1.904  -0.216  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.008   1.491  -0.822  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.985  -1.750   0.753  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.615   0.876  -0.146  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.657  -1.953   0.512  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.263   1.666   0.214  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.643   1.147  -1.447  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.985   1.166  -0.895  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.405  -2.370   0.369  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.703  -1.793  -0.853  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.448   0.429   1.249  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.797  -0.689  -0.441  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.940   2.884   1.630  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.680   1.807   2.200  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.281   1.687   2.905  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.891   0.148  -0.222  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.318   2.412   1.791  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.141   0.852  -0.169  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.595   3.290   2.855  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.911   3.612   2.468  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.177   4.435   1.564  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.811   3.088   0.130  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.452   0.089   0.727  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.623   3.075   1.702  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.418   1.947   2.337  0.00  0.00           H+0
HETATM   98  H   UNK     0     -13.118   1.549   2.467  0.00  0.00           H+0
HETATM   99  H   UNK     0     -14.816   0.373  -1.779  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.599   2.404  -2.579  0.00  0.00           H+0
HETATM  101  H   UNK     0     -16.385   4.221  -1.293  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.853   6.192   0.224  0.00  0.00           H+0
HETATM  103  H   UNK     0     -14.147   5.680   0.198  0.00  0.00           H+0
HETATM  104  H   UNK     0     -15.096   3.527   0.830  0.00  0.00           H+0
HETATM  105  H   UNK     0     -14.266   6.176  -2.403  0.00  0.00           H+0
HETATM  106  H   UNK     0     -16.178   7.163  -3.253  0.00  0.00           H+0
HETATM  107  H   UNK     0     -16.395   4.584  -3.931  0.00  0.00           H+0
HETATM  108  H   UNK     0     -15.031   5.263  -5.658  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.366   4.094  -3.882  0.00  0.00           H+0
HETATM  110  H   UNK     0     -14.056   2.205  -4.973  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.864  -0.656  -2.899  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.103  -1.164  -1.229  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.662   1.073  -2.530  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.936   0.542  -3.626  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.161   1.987  -2.626  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.685  -1.807  -2.410  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.463  -1.062  -1.385  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.855  -1.871  -0.648  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.058  -1.173   4.682  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.593  -0.818   3.763  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.371  -2.391   3.597  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.590   1.261   2.849  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.104   1.235   1.929  0.00  0.00           H+0
HETATM  124  H   UNK     0      12.117   0.998   3.683  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.280  -1.173   3.648  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.527  -0.778   1.966  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.325  -3.392   2.992  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.673  -5.158   2.485  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.453  -6.688   0.875  0.00  0.00           H+0
HETATM  130  H   UNK     0      16.445  -5.430  -1.075  0.00  0.00           H+0
HETATM  131  H   UNK     0      15.954  -7.143  -1.126  0.00  0.00           H+0
HETATM  132  H   UNK     0      14.072  -5.023  -1.041  0.00  0.00           H+0
HETATM  133  H   UNK     0      17.426  -6.010   1.358  0.00  0.00           H+0
HETATM  134  H   UNK     0      16.020  -8.489   1.341  0.00  0.00           H+0
HETATM  135  H   UNK     0      15.362  -7.148   3.310  0.00  0.00           H+0
HETATM  136  H   UNK     0      17.698  -7.513   3.465  0.00  0.00           H+0
HETATM  137  H   UNK     0      16.503  -4.302   3.339  0.00  0.00           H+0
HETATM  138  H   UNK     0      15.869  -5.342   5.250  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    3   65    1                                                  
CONECT    3    4   48    2                                                  
CONECT    4    5    3   70                                                  
CONECT    5    6    4   71                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   72   73   74                                             
CONECT    8    9    6   75                                                  
CONECT    9   10    8   76                                                  
CONECT   10   11    9   77                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   78   79   80                                             
CONECT   13   14   11   81                                                  
CONECT   14   15   13   82                                                  
CONECT   15   16   14   83                                                  
CONECT   16   17   15   84                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   85   86   87                                             
CONECT   19   20   17   88                                                  
CONECT   20   21   19   89                                                  
CONECT   21   22   20   90                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   91   92   93                                             
CONECT   24   25   22   94                                                  
CONECT   25   26   24   95                                                  
CONECT   26   27   45   25                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   96   97   98                                             
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   44   29   32   99                                             
CONECT   32   33   31                                                       
CONECT   33   42   34   32  100                                             
CONECT   34   33   35                                                       
CONECT   35   34   38   36  101                                             
CONECT   36   37   35  102  103                                             
CONECT   37   36  104                                                       
CONECT   38   40   35   39  105                                             
CONECT   39   38  106                                                       
CONECT   40   38   42   41  107                                             
CONECT   41   40  108                                                       
CONECT   42   40   33   43  109                                             
CONECT   43   42  110                                                       
CONECT   44   31   45  111  112                                             
CONECT   45   44   26   46   47                                             
CONECT   46   45  113  114  115                                             
CONECT   47   45  116  117  118                                             
CONECT   48    3   51   49   50                                             
CONECT   49   48  119  120  121                                             
CONECT   50   48  122  123  124                                             
CONECT   51   48   52  125  126                                             
CONECT   52   51   65   53  127                                             
CONECT   53   52   54                                                       
CONECT   54   63   55   53  128                                             
CONECT   55   56   54                                                       
CONECT   56   59   55   57  129                                             
CONECT   57   58   56  130  131                                             
CONECT   58   57  132                                                       
CONECT   59   61   56   60  133                                             
CONECT   60   59  134                                                       
CONECT   61   63   59   62  135                                             
CONECT   62   61  136                                                       
CONECT   63   64   54   61  137                                             
CONECT   64   63  138                                                       
CONECT   65   52    2   66                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   31                                                            
CONECT  100   33                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   54                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   61                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   64                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  282    0
END
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3D PDB for NP0025266 (astaxanthin diglucoside)

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SMILES for NP0025266 (astaxanthin diglucoside)
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])C(=O)C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C3=C(C(=O)[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0025266 (astaxanthin diglucoside)
InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39-,40-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC52H72O14
Average Mass921.1340 Da
Monoisotopic Mass920.49221 Da
IUPAC Name(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one
Traditional Name(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])C(=O)C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C3=C(C(=O)[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39-,40-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1
InChI KeyOGSBMKNVQQESGO-MRQYANKVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chlamydomonas nivalisJEOL database
    • Rezanka, T., et al, Phytochem. 69, 479 (2008)
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
logP4.9ALOGPS
logP4.51ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area232.9 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity260.81 m³·mol⁻¹ChemAxon
Polarizability106.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Rezanka, T., et al. (2008). Rezanka, T., et al, Phytochem. 69, 479 (2008). Phytochem..