NP-MRD: Showing NP-Card for (2R,3S,3′R)-2-hydroxyadonixanthin (NP0015467)

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Record Information

Version

2.0

Created at

2021-01-06 00:39:21 UTC

Updated at

2021-07-15 17:20:01 UTC

NP-MRD ID

NP0015467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3S,3′R)-2-hydroxyadonixanthin

Provided By

NPAtlas

Description

(2R,3S,3′R)-2-hydroxyadonixanthin is found in Pseudomonas. (2R,3S,3′R)-2-hydroxyadonixanthin was first documented in 1996 (PMID: 27299394). Based on a literature review very few articles have been published on (2R,3S,3'R)-2-Hydroxyadonixanthin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 98 99  0  0  0  0            999 V2000
   12.0408   -1.9126    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752   -1.1142    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107103D          

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 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  1  0  0  0
 32 78  1  0  0  0  0
 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  1  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([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])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C2(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])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22?,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1

> <INCHI_KEY>
GCRJKTDIGQEUQY-RVIZCKFJSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.868

> <EXACT_MASS>
598.402210219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.45525535568163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.280017143999998

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.355352069076144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365270644380534

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089775578609307

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
196.6742000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
   12.0408   -1.9126    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752   -1.1142    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164   -0.5911    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -0.9036    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -0.5394    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.8748    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -1.6188    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617   -0.4811    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -0.7623    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.3209    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.4754    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -1.1443    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    0.0158    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -0.1929    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5274   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.5030   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.0590   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.7654   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    0.8495   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    1.3242   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031    0.9634   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692    1.3212   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    2.2561   -2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.8258   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614    0.6450   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3453    0.4026   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1569    1.1039   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6426    2.1186   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5831    0.9198   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3822    1.6251   -2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1704   -0.1542   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2502   -0.6832   -1.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6908   -2.0935    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5863    0.1833    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5576    1.0604   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9135    0.5183    0.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9202    0.5238    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6499   -0.8978    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -2.4323    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293   -2.7464    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4596   -2.1946    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -2.4164    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533   -0.9172    3.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    0.1161    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.2526    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8423   -2.0367    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.5401    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.5073   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -0.4227    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    0.9300   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6559    1.4192   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8223    1.8634   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.8362    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229    1.1256    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7735    1.3323   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3554   -1.1347    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9579   -1.6271    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
  3 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  2  1  0
 35 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  1
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.041  -1.913   3.127  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.275  -1.114   1.915  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.216  -0.591   1.221  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.919  -0.904   1.796  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.779  -0.539   1.263  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.473  -0.875   1.889  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.407  -1.619   3.155  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.362  -0.481   1.286  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.044  -0.762   1.821  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.025  -0.321   1.077  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.621  -0.475   1.392  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.154  -1.144   2.618  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.686   0.016   0.556  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.312  -0.193   0.958  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.418   0.527  -0.216  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.831   0.503  -0.131  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.650   1.059  -1.010  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.086   1.765  -2.154  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.045   0.850  -0.845  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.064   1.324  -1.552  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.403   0.963  -1.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.569   1.321  -1.735  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.447   2.256  -2.887  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.798   0.826  -1.348  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.961   0.645  -1.262  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.345   0.403  -1.131  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.157   1.104  -1.889  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.643   2.119  -2.857  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.583   0.920  -1.841  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.382   1.625  -2.494  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.170  -0.154  -0.976  0.00  0.00           C+0
HETATM   32  O   UNK     0     -15.250  -0.683  -1.705  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.148  -1.205  -0.659  0.00  0.00           C+0
HETATM   34  O   UNK     0     -13.691  -2.094   0.254  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.833  -0.690  -0.211  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.828  -1.861  -0.324  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.851  -0.249   1.213  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.586   0.183   0.061  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.558   1.060  -0.611  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.180  -0.699  -1.040  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.697   1.179   0.446  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.914   0.518   0.983  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.920   0.524   0.008  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.650  -0.898   1.417  0.00  0.00           C+0
HETATM   45  H   UNK     0      13.006  -2.432   3.377  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.329  -2.746   2.947  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.797  -1.264   3.962  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.877  -1.463   2.740  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.698  -0.004   0.348  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.460  -2.195   3.312  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.212  -2.416   3.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.653  -0.917   3.985  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.471   0.116   0.358  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.827  -1.253   2.746  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.250   0.220   0.167  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.126  -1.605   2.486  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.842  -2.037   2.761  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.236  -0.540   3.523  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.043   0.507  -0.318  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.502  -0.423   1.341  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.176   0.930  -0.902  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.338  -0.014   0.697  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.045   1.469  -2.385  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.656   1.419  -3.081  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.233   2.875  -2.159  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.381   0.182  -0.017  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.794   1.955  -2.365  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.538   0.291  -0.324  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.489   2.180  -3.384  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.352   2.200  -3.555  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.507   3.296  -2.461  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.445  -0.372  -0.920  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.801   0.532   0.180  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.538   2.208  -2.622  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.698   1.742  -3.890  0.00  0.00           H+0
HETATM   76  H   UNK     0     -12.053   3.108  -2.681  0.00  0.00           H+0
HETATM   77  H   UNK     0     -14.573   0.312  -0.077  0.00  0.00           H+0
HETATM   78  H   UNK     0     -14.835  -1.286  -2.381  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.972  -1.781  -1.609  0.00  0.00           H+0
HETATM   80  H   UNK     0     -13.081  -2.707   0.669  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.350  -2.826  -0.287  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.305  -1.803  -1.308  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.116  -1.827   0.528  0.00  0.00           H+0
HETATM   84  H   UNK     0     -12.609  -0.889   1.754  0.00  0.00           H+0
HETATM   85  H   UNK     0     -12.105   0.818   1.322  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.877  -0.486   1.743  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.985   0.501  -1.368  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.997   1.732   0.056  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.140   1.840  -1.264  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.119  -1.762  -0.760  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.199  -0.380  -1.325  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.555  -0.626  -1.976  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.822   1.863  -0.397  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.301   1.836   1.278  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.323   1.126   1.855  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.774   1.332  -0.587  0.00  0.00           H+0
HETATM   97  H   UNK     0      14.355  -1.135   2.254  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.958  -1.627   0.612  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   50   51   52                                             
CONECT    8    6    9   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   56   57   58                                             
CONECT   13   11   14   59                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   63   64   65                                             
CONECT   19   17   20   66                                                  
CONECT   20   19   21   67                                                  
CONECT   21   20   22   68                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   72                                                  
CONECT   25   24   26   73                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   74   75   76                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   77                                             
CONECT   32   31   78                                                       
CONECT   33   31   34   35   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   36   37   26                                             
CONECT   36   35   81   82   83                                             
CONECT   37   35   84   85   86                                             
CONECT   38    3   39   40   41                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38   90   91   92                                             
CONECT   41   38   42   93   94                                             
CONECT   42   41   43   44   95                                             
CONECT   43   42   96                                                       
CONECT   44   42    2   97   98                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
   12.0408   -1.9126    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752   -1.1142    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164   -0.5911    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -0.9036    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -0.5394    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.8748    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -1.6188    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617   -0.4811    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -0.7623    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.3209    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.4754    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -1.1443    2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    0.0158    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -0.1929    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5274   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.5030   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.0590   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.7654   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    0.8495   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    1.3242   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031    0.9634   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692    1.3212   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    2.2561   -2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.8258   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614    0.6450   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3453    0.4026   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1569    1.1039   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6426    2.1186   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5831    0.9198   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3822    1.6251   -2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1704   -0.1542   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2502   -0.6832   -1.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1483   -1.2049   -0.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6908   -2.0935    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8331   -0.6902   -0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8279   -1.8605   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8514   -0.2488    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863    0.1833    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5576    1.0604   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798   -0.6987   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969    1.1785    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9135    0.5183    0.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9202    0.5238    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6499   -0.8978    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -2.4323    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293   -2.7464    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975   -1.2645    3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -1.4630    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -0.0040    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -2.1946    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -2.4164    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533   -0.9172    3.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    0.1161    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.2526    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.2199    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.6052    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -2.0367    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.5401    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.5073   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -0.4227    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    0.9300   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -0.0142    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.4693   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    1.4192   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    2.8754   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    0.1824   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.9549   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377    0.2911   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892    2.1796   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3516    2.1998   -3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    3.2959   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4451   -0.3715   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8011    0.5316    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380    2.2076   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6981    1.7418   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0530    3.1083   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5731    0.3123   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8353   -1.2862   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9716   -1.7814   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0810   -2.7069    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3495   -2.8259   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3053   -1.8025   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1157   -1.8267    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6088   -0.8892    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1048    0.8177    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8769   -0.4864    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849    0.5011   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966    1.7319    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397    1.8399   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1187   -1.7624   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993   -0.3799   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545   -0.6263   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8223    1.8634   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.8362    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229    1.1256    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7735    1.3323   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3554   -1.1347    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9579   -1.6271    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
  3 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  2  1  0
 35 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
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 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  1
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₄

Average Mass

598.8680 Da

Monoisotopic Mass

598.40221 Da

IUPAC Name

(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C

InChI Identifier

InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1

InChI Key

GCRJKTDIGQEUQY-RVIZCKFJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	27299394

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.3	ALOGPS
logP	7.28	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.67 m³·mol⁻¹	ChemAxon
Polarizability	74.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019583

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59700148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101688429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yokoyama A, Miki W, Izumida H, Shizuri Y: New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium. Biosci Biotechnol Biochem. 1996 Jan;60(2):200-3. doi: 10.1271/bbb.60.200. [PubMed:27299394 ]

Showing NP-Card for (2R,3S,3′R)-2-hydroxyadonixanthin (NP0015467)

MOL for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

3D MOL for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

3D SDF for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

3D-SDF for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

PDB for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

3D PDB for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

SMILES for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

INCHI for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

Structure for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)

3D Structure for NP0015467 ((2R,3S,3′R)-2-hydroxyadonixanthin)