NP-MRD: Showing NP-Card for R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate (NP0032916)

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Record Information

Version

2.0

Created at

2021-06-19 23:36:20 UTC

Updated at

2021-06-30 00:02:23 UTC

NP-MRD ID

NP0032916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate

Provided By

JEOL Database JEOL Logo

Description

R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate is found in Streptomyces coelicolor A3(2). R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate was first documented in 2007 (Pospisil, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101363D          

 94 96  0  0  0  0            999 V2000
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    0.5076   -0.7272   -2.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101363D          

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M  END
> <DATABASE_ID>
NP0032916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O21/c1-12(32)40-9-20-23(43-15(4)35)26(45-17(6)37)30(49-20)52-28-24(44-16(5)36)21(10-41-13(2)33)50-31(28)51-25-22(11-42-14(3)34)48-29(47-19(8)39)27(25)46-18(7)38/h20-31H,9-11H2,1-8H3/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
DVRPWQHVVJTQFK-NCSKOHORSA-N

> <FORMULA>
C31H42O21

> <MOLECULAR_WEIGHT>
750.656

> <EXACT_MASS>
750.221858372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.54322568077714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{[(2R,3R,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxolan-3-yl]oxy}oxolan-3-yl]oxy}oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
-1.0542024006666688

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.699042752882258

> <JCHEM_POLAR_SURFACE_AREA>
256.54999999999995

> <JCHEM_REFRACTIVITY>
156.07450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{[(2R,3R,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxolan-3-yl]oxy}oxolan-3-yl]oxy}oxolan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
    0.4704   -2.0660   -7.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.1105   -6.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    0.0556   -6.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.7250   -5.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.8866   -4.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.0682   -3.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5076   -0.7272   -2.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -0.1665   -1.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5239    0.9003   -1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.4124   -1.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6017    0.3766   -0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7501   -0.0725    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -0.4288    1.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5540   -0.4544    3.2257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3830    0.9017    3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.8837    3.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.8736    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    3.8160    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    3.0081    3.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.3787    4.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.0570    3.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2637   -3.4261    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -4.0768    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -5.5043    3.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328   -3.5764    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.8666    1.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9377   -2.7834    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -3.0752    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -3.9802   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.6628   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    1.7191    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.4807   -1.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1107    3.4067   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    4.3701   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    4.0819   -3.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    5.1787   -4.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    3.0717   -3.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    1.4613   -2.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0904    2.0532   -3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    1.2540   -4.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    2.0003   -5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.1063   -4.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.3366   -1.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0023    1.2118   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.5923    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.5616    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -0.6008    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    0.9903   -2.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6126    2.3117   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    3.3328   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    4.6161   -2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    3.2319   -1.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -2.3920   -6.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.5628   -8.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -2.9225   -7.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.3463   -4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.5665   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.6491   -4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.9413   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.5551   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -0.2496   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.2626    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -0.8343    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    0.7957    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.2171    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.2551    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    4.4795    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    4.4154    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -1.5436    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -6.0101    3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -6.0118    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -5.5480    5.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -2.0168    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -4.9310    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -4.1728   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -3.4995    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    3.1022   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    2.8389   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    3.9748   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    4.9549   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    5.2473   -4.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    6.1263   -4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    1.0370   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.7788   -6.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.4387   -5.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.3065   -6.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.5254   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    1.1590    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.7164    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.5129    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.0402   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    4.5391   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    4.8396   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    5.4300   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 35 37  2  0
 48 49  1  0
 13 26  1  0
 43 44  1  0
  8  9  1  0
 26 21  1  0
 38 39  1  0
 21 20  1  0
 22 23  1  0
 20 14  1  0
 23 24  1  0
 14 13  1  0
 27 28  1  0
 31 32  1  0
 28 29  1  0
 14 15  1  0
  4  2  1  0
 38 32  1  0
  2  1  1  0
 15 16  1  0
  2  3  2  0
 13 12  1  0
 16 17  1  0
 34 35  1  0
 17 18  1  0
 26 27  1  0
 17 19  2  0
 32 33  1  0
 23 25  2  0
 21 22  1  0
 28 30  2  0
 33 34  1  0
 49 50  1  0
 10 11  1  0
 50 51  1  0
 10  9  1  0
 50 52  2  0
 11 31  1  0
 39 40  1  0
 38 10  1  0
 40 41  1  0
 48 43  1  0
 40 42  2  0
 43  8  1  0
 44 45  1  0
  8  7  1  0
 45 47  2  0
  7  6  1  0
 45 46  1  0
  6 48  1  0
 35 36  1  0
 10 60  1  6
 11 61  1  6
 38 83  1  6
 32 77  1  1
 33 78  1  0
 33 79  1  0
 13 62  1  1
 26 73  1  6
 21 69  1  1
 14 63  1  6
 15 64  1  0
 15 65  1  0
 48 91  1  6
 43 87  1  1
  8 59  1  1
  6 58  1  6
  5 56  1  0
  5 57  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.470  -2.066  -7.165  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.265  -1.111  -6.330  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.486   0.056  -6.628  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.696  -1.725  -5.196  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.409  -0.887  -4.266  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.458   0.068  -3.536  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.508  -0.727  -2.781  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.425  -0.167  -1.464  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.524   0.900  -1.459  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.876   0.412  -1.593  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.602   0.377  -0.236  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.750  -0.073   0.814  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.466  -0.429   1.994  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.554  -0.454   3.226  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.383   0.902   3.910  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.847   1.884   3.015  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.699   2.874   2.632  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.999   3.816   1.701  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.854   3.008   3.010  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.144  -1.379   4.167  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.227  -2.057   3.494  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.264  -3.426   3.893  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.397  -4.077   3.532  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.341  -5.504   3.980  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.333  -3.576   2.925  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.978  -1.867   1.992  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.938  -2.783   1.570  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.896  -3.075   0.246  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.740  -3.980  -0.047  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.682  -2.663  -0.595  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.052   1.719   0.030  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.907   2.481  -1.185  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.111   3.407  -1.354  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.896   4.370  -2.397  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.450   4.082  -3.604  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.152   5.179  -4.580  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.083   3.072  -3.873  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.721   1.461  -2.307  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.090   2.053  -3.448  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.034   1.254  -4.548  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.416   2.000  -5.691  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.449   0.106  -4.616  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.846   0.337  -1.210  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.002   1.212  -0.094  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.951   0.592   1.115  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.275   1.562   2.209  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.741  -0.601   1.285  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.185   0.990  -2.547  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.613   2.312  -2.659  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.369   3.333  -2.178  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.601   4.616  -2.261  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.506   3.232  -1.742  0.00  0.00           O+0
HETATM   53  H   UNK     0      -0.415  -2.392  -6.613  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.145  -1.563  -8.081  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.091  -2.922  -7.441  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.206  -0.346  -4.790  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.884  -1.567  -3.550  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.872   0.649  -4.253  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.134  -0.941  -0.749  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.892  -0.555  -2.103  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.498  -0.250  -0.313  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.301   0.263   2.171  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.563  -0.834   2.950  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.671   0.796   4.738  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.323   1.217   4.380  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.497   3.255   0.908  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.733   4.479   1.237  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.276   4.415   2.260  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.143  -1.544   3.814  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.500  -6.010   3.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.265  -6.012   3.692  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.245  -5.548   5.068  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.886  -2.017   1.399  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.872  -4.931   0.475  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.693  -4.173  -1.122  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.193  -3.499   0.259  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.007   3.102  -1.096  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.039   2.839  -1.493  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.257   3.975  -0.428  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.635   4.955  -5.535  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.073   5.247  -4.740  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.547   6.126  -4.205  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.696   1.037  -2.585  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.101   2.779  -6.035  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.464   2.439  -5.381  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.222   1.307  -6.513  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.521  -0.525  -1.100  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.927   1.159   3.164  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.355   1.716   2.252  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.766   2.513   2.035  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.262   1.040  -2.741  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.686   4.539  -1.668  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.365   4.840  -3.305  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.210   5.430  -1.858  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   56   57                                             
CONECT    6    5    7   48   58                                             
CONECT    7    8    6                                                       
CONECT    8    9   43    7   59                                             
CONECT    9    8   10                                                       
CONECT   10   11    9   38   60                                             
CONECT   11   12   10   31   61                                             
CONECT   12   11   13                                                       
CONECT   13   26   14   12   62                                             
CONECT   14   20   13   15   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   66   67   68                                             
CONECT   19   17                                                            
CONECT   20   21   14                                                       
CONECT   21   26   20   22   69                                             
CONECT   22   23   21                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   70   71   72                                             
CONECT   25   23                                                            
CONECT   26   13   21   27   73                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   28                                                            
CONECT   31   32   11                                                       
CONECT   32   31   38   33   77                                             
CONECT   33   32   34   78   79                                             
CONECT   34   35   33                                                       
CONECT   35   37   34   36                                                  
CONECT   36   35   80   81   82                                             
CONECT   37   35                                                            
CONECT   38   39   32   10   83                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   84   85   86                                             
CONECT   42   40                                                            
CONECT   43   44   48    8   87                                             
CONECT   44   43   45                                                       
CONECT   45   44   47   46                                                  
CONECT   46   45   88   89   90                                             
CONECT   47   45                                                            
CONECT   48   49   43    6   91                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   92   93   94                                             
CONECT   52   50                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   38                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   48                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₂₁

Average Mass

750.6560 Da

Monoisotopic Mass

750.22186 Da

IUPAC Name

[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{[(2R,3R,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxolan-3-yl]oxy}oxolan-3-yl]oxy}oxolan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O21/c1-12(32)40-9-20-23(43-15(4)35)26(45-17(6)37)30(49-20)52-28-24(44-16(5)36)21(10-41-13(2)33)50-31(28)51-25-22(11-42-14(3)34)48-29(47-19(8)39)27(25)46-18(7)38/h20-31H,9-11H2,1-8H3/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-/m1/s1

InChI Key

DVRPWQHVVJTQFK-NCSKOHORSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces coelicolor A3(2)	JEOL database	Pospisil, S., et al, J. Nat. Prod. 70, 768 (2007)

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	1.32	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	256.55 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	156.07 m³·mol⁻¹	ChemAxon
Polarizability	69.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Pospisil, S., et al. (2007). Pospisil, S., et al, J. Nat. Prod. 70, 768 (2007). J. Nat. Prod..

Showing NP-Card for R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate (NP0032916)

MOL for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

3D MOL for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

3D SDF for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

3D-SDF for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

PDB for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

3D PDB for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

SMILES for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

INCHI for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

Structure for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)

3D Structure for NP0032916 (R-ribf-(1-2)-R-ribf-(1-3)-R-ribf octaacetate)