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Showing NP-Card for Astaxanthin dirhamnoside (NP0008541)

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Record Information
Version2.0
Created at2020-12-09 06:06:14 UTC
Updated at2021-07-15 17:00:43 UTC
NP-MRD IDNP0008541
Secondary Accession NumbersNone
Natural Product Identification
Common NameAstaxanthin dirhamnoside
Provided ByNPAtlasNPAtlas Logo
Description Astaxanthin dirhamnoside is found in Sphingomonas astaxanthinifaciens. Astaxanthin dirhamnoside was first documented in 2009 (PMID: 19557030). Based on a literature review very few articles have been published on astaxanthin dirhamnoside (PMID: 22623297).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008541 (Astaxanthin dirhamnoside)


  Mrv1652307012119563D          

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M  END
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3D MOL for NP0008541 (Astaxanthin dirhamnoside)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
    9.9325    1.6725   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862    0.6037   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -0.6673   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1611   -0.8931   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0705   -2.0024   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.6752   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008541 (Astaxanthin dirhamnoside)


  Mrv1652307012119563D          

136139  0  0  0  0            999 V2000
    9.9325    1.6725   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862    0.6037   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[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])[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])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35-,36-,39-,40-,43-,44-,45-,46+,47-,48+,49-,50-/m0/s1

> <INCHI_KEY>
BTGYPRJWGLDQRP-AJNWPCOOSA-N

> <FORMULA>
C52H72O12

> <MOLECULAR_WEIGHT>
889.136

> <EXACT_MASS>
888.502377758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
106.77252224549922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.599531178000001

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453286123749063

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92267684019157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121828506068248

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
257.72180000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008541 (Astaxanthin dirhamnoside)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
    9.9325    1.6725   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862    0.6037   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -0.6673   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1611   -0.8931   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -2.0195   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.0024   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.6752   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -3.0893   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -2.7640   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -3.3987    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.5692    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.8767    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -1.9777   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.2274   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -1.0438   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6181    0.9646    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8551    1.2365    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.4897    0.4523    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4352   -2.6949   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4888    0.4173    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598    0.7587   -0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6354   -0.1032   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5894   -0.1406    1.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2112   -1.4442    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3449    1.0576    1.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8982    1.4627    3.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2851    2.1925    0.8382 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3995    2.0644    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0596    2.1725   -0.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2125    3.0468   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3337    0.9931   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041    2.2308   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008541 (Astaxanthin dirhamnoside)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.932   1.673  -0.578  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.986   0.604  -0.565  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.585  -0.667  -0.492  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.161  -0.893  -0.440  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.512  -2.019  -0.393  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.071  -2.002  -0.296  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.350  -0.675  -0.343  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.275  -3.089  -0.026  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.907  -2.764  -0.050  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.782  -3.399   0.425  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.608  -2.569   0.063  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.478  -3.877   0.725  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -1.978  -0.171  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.574  -1.227  -0.492  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.659  -1.044  -0.062  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.447  -0.060  -0.833  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.642   0.276  -0.422  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.168  -0.261   0.788  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.497   1.166  -1.282  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.694   1.401  -0.936  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.811   2.124  -1.411  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.988   1.753  -0.807  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.690   0.600   0.175  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.300   2.300  -0.929  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.239   1.593  -0.355  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.625   1.583  -0.124  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.093   0.441   0.438  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.195  -0.691   0.808  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.513   0.160   0.588  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.846  -0.996   0.916  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.481   1.243   0.342  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.618   0.965   0.888  0.00  0.00           O+0
HETATM   33  C   UNK     0     -15.855   1.236   0.970  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.490   0.452   1.950  0.00  0.00           O+0
HETATM   35  C   UNK     0     -16.220  -0.886   1.567  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.154  -1.872   2.665  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.309  -1.251   0.570  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.158  -2.635   0.197  0.00  0.00           O+0
HETATM   39  C   UNK     0     -16.967  -0.429  -0.653  0.00  0.00           C+0
HETATM   40  O   UNK     0     -15.986  -1.121  -1.426  0.00  0.00           O+0
HETATM   41  C   UNK     0     -16.588   0.948  -0.389  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.719   1.439  -1.405  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.710   2.524   0.710  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.581   2.682  -0.330  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.886   4.022  -0.009  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.128   2.774  -1.721  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.572  -1.739  -0.379  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.244  -2.486   0.949  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.435  -2.695  -1.538  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.007  -1.320  -0.203  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.449   0.022  -0.676  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.489   0.417   0.144  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.660   0.759  -0.472  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.635  -0.103  -0.035  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.589  -0.141   1.322  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.211  -1.444   1.870  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.345   1.058   1.829  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.898   1.463   3.088  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.285   2.192   0.838  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.399   2.064   0.002  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.060   2.172  -0.040  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.212   3.047  -1.085  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.334   0.993  -0.624  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.704   2.231  -0.637  0.00  0.00           O+0
HETATM   65  H   UNK     0       9.296   1.598  -1.450  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.390   2.672  -0.569  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.299   1.621   0.334  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.508   0.022  -0.515  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.042  -2.936  -0.529  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.417  -0.727   0.302  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.003   0.021   0.264  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.160  -0.302  -1.337  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.783  -3.999   0.159  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.573  -1.888  -0.657  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.970  -4.222   0.939  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.707  -3.605   1.732  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.614  -3.576   0.202  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.015  -4.690   0.290  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.568  -1.069  -0.862  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.722  -0.636  -1.470  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.005  -1.520   0.765  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.049   0.447  -1.664  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.475   0.673   1.480  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.401  -0.690   1.475  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.123  -0.807   0.785  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.159   1.559  -2.170  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.799   1.057   0.168  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.971   2.873  -2.167  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.347   0.981   1.123  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.001  -0.093  -0.366  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.532  -0.065   0.349  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.630   3.183  -1.434  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.725   0.688   0.224  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.519  -0.404   1.601  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.750  -1.582   1.144  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.547  -1.014  -0.016  0.00  0.00           H+0
HETATM   97  H   UNK     0     -13.627   1.503  -0.759  0.00  0.00           H+0
HETATM   98  H   UNK     0     -16.151   2.320   0.981  0.00  0.00           H+0
HETATM   99  H   UNK     0     -15.268  -0.878   0.952  0.00  0.00           H+0
HETATM  100  H   UNK     0     -16.191  -1.373   3.664  0.00  0.00           H+0
HETATM  101  H   UNK     0     -17.054  -2.536   2.556  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.226  -2.532   2.569  0.00  0.00           H+0
HETATM  103  H   UNK     0     -18.257  -1.013   0.994  0.00  0.00           H+0
HETATM  104  H   UNK     0     -16.601  -2.678  -0.615  0.00  0.00           H+0
HETATM  105  H   UNK     0     -17.916  -0.426  -1.268  0.00  0.00           H+0
HETATM  106  H   UNK     0     -16.165  -0.813  -2.360  0.00  0.00           H+0
HETATM  107  H   UNK     0     -17.465   1.643  -0.449  0.00  0.00           H+0
HETATM  108  H   UNK     0     -15.750   2.442  -1.460  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.266   2.473   1.704  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.356   3.411   0.556  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.922   3.841   0.453  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.694   4.641  -0.931  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.552   4.603   0.643  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.984   1.804  -2.255  0.00  0.00           H+0
HETATM  115  H   UNK     0     -13.195   3.108  -1.747  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.618   3.614  -2.289  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.837  -3.419   0.971  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.230  -2.588   1.204  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.768  -1.788   1.741  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.072  -3.676  -1.223  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.614  -2.264  -2.206  0.00  0.00           H+0
HETATM  122  H   UNK     0      12.322  -2.757  -2.152  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.175  -1.307   0.920  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.640  -2.152  -0.633  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.786  -0.002  -1.718  0.00  0.00           H+0
HETATM  126  H   UNK     0      15.655   0.697  -1.569  0.00  0.00           H+0
HETATM  127  H   UNK     0      15.563  -0.152   1.731  0.00  0.00           H+0
HETATM  128  H   UNK     0      16.418  -2.174   2.138  0.00  0.00           H+0
HETATM  129  H   UNK     0      18.003  -1.818   1.232  0.00  0.00           H+0
HETATM  130  H   UNK     0      17.681  -1.133   2.808  0.00  0.00           H+0
HETATM  131  H   UNK     0      18.424   0.752   1.955  0.00  0.00           H+0
HETATM  132  H   UNK     0      16.507   2.367   2.990  0.00  0.00           H+0
HETATM  133  H   UNK     0      17.320   3.176   1.349  0.00  0.00           H+0
HETATM  134  H   UNK     0      18.426   1.241  -0.533  0.00  0.00           H+0
HETATM  135  H   UNK     0      15.185   2.595   0.610  0.00  0.00           H+0
HETATM  136  H   UNK     0      15.428   3.636  -1.176  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   63                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   68                                                  
CONECT    5    4    6   69                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   70   71   72                                             
CONECT    8    6    9   73                                                  
CONECT    9    8   10   74                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   76   77   78                                             
CONECT   13   11   14   79                                                  
CONECT   14   13   15   80                                                  
CONECT   15   14   16   81                                                  
CONECT   16   15   17   82                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   83   84   85                                             
CONECT   19   17   20   86                                                  
CONECT   20   19   21   87                                                  
CONECT   21   20   22   88                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   89   90   91                                             
CONECT   24   22   25   92                                                  
CONECT   25   24   26   93                                                  
CONECT   26   25   27   44                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   94   95   96                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43   97                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   41   98                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   99                                             
CONECT   36   35  100  101  102                                             
CONECT   37   35   38   39  103                                             
CONECT   38   37  104                                                       
CONECT   39   37   40   41  105                                             
CONECT   40   39  106                                                       
CONECT   41   39   42   33  107                                             
CONECT   42   41  108                                                       
CONECT   43   31   44  109  110                                             
CONECT   44   43   45   46   26                                             
CONECT   45   44  111  112  113                                             
CONECT   46   44  114  115  116                                             
CONECT   47    3   48   49   50                                             
CONECT   48   47  117  118  119                                             
CONECT   49   47  120  121  122                                             
CONECT   50   47   51  123  124                                             
CONECT   51   50   52   63  125                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   61  126                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57  127                                             
CONECT   56   55  128  129  130                                             
CONECT   57   55   58   59  131                                             
CONECT   58   57  132                                                       
CONECT   59   57   60   61  133                                             
CONECT   60   59  134                                                       
CONECT   61   59   62   53  135                                             
CONECT   62   61  136                                                       
CONECT   63   51   64    2                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
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   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   53                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   61                                                            
CONECT  136   62                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  278    0
END
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3D PDB for NP0008541 (Astaxanthin dirhamnoside)

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SMILES for NP0008541 (Astaxanthin dirhamnoside)
[H]O[C@@]1([H])[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])[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])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0008541 (Astaxanthin dirhamnoside)
InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35-,36-,39-,40-,43-,44-,45-,46+,47-,48+,49-,50-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC52H72O12
Average Mass889.1360 Da
Monoisotopic Mass888.50238 Da
IUPAC Name(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohex-2-en-1-one
Traditional Name(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC1OC(O[C@H]2CC(C)(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C(=O)[C@H](CC3(C)C)OC3OC(C)C(O)C(O)C3O)=C(C)C2=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35?,36?,39-,40-,43?,44?,45?,46?,47?,48?,49?,50?/m0/s1
InChI KeyBTGYPRJWGLDQRP-AJNWPCOOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sphingomonas astaxanthinifaciensNPAtlas
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
logP6.09ALOGPS
logP6.6ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity257.72 m³·mol⁻¹ChemAxon
Polarizability106.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA009424  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445164  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585710  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Asker D, Amano S, Morita K, Tamura K, Sakuda S, Kikuchi N, Furihata K, Matsufuji H, Beppu T, Ueda K: Astaxanthin dirhamnoside, a new astaxanthin derivative produced by a radio-tolerant bacterium, Sphingomonas astaxanthinifaciens. J Antibiot (Tokyo). 2009 Jul;62(7):397-9. doi: 10.1038/ja.2009.50. Epub 2009 Jun  26. [PubMed:19557030  ] 
  2. Asker D, Awad TS, Beppu T, Ueda K: A novel radio-tolerant astaxanthin-producing bacterium reveals a new astaxanthin derivative: astaxanthin dirhamnoside. Methods Mol Biol. 2012;892:61-97. doi: 10.1007/978-1-61779-879-5_4. [PubMed:22623297  ]