NP-MRD: Showing NP-Card for FFGFF (NP0030278)

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Record Information

Version

2.0

Created at

2021-06-19 21:40:44 UTC

Updated at

2021-06-29 23:58:09 UTC

NP-MRD ID

NP0030278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FFGFF

Provided By

JEOL Database JEOL Logo

Description

FFGFF is found in Penicillium citrium. FFGFF was first documented in 2003 (Yang, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123403D          

108112  0  0  0  0            999 V2000
    2.5985   -6.8658    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -5.5302    0.9130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2482   -4.9785   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7033   -3.6958    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.9294   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9922   -2.5371   -1.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5000   -1.8324    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.4500    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1929   -3.7176    1.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1418   -3.4303    2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.7253   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -1.5245   -0.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3923   -1.0045   -1.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7242   -2.0294   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.5153    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8737    1.5222    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5111    2.7542   -0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2565    2.1054   -5.8416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7201    1.5263   -7.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.3400   -5.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2989   -0.7994   -7.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.2241   -4.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -0.7840   -3.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    4.8017   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    5.2975   -1.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4322    6.2154   -0.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0930    2.8306    1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.4924    1.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9303    0.7043    2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.6874    0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0088   -1.8677    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -3.8839   -2.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4273   -3.2802   -3.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -4.7682   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -5.9862   -2.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123403D          

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M  END
> <DATABASE_ID>
NP0030278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@](OC([H])([H])[C@@]2(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])O[C@@]4(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
WVWDDRFCJKOMSC-VTCCHBNVSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58717656169411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-9.317722200666667

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.862059435856123

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462777826220215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685873899502205

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
167.32620000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.5985   -6.8658    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2482   -4.9785   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7033   -3.6958    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.9294   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9922   -2.5371   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.8324    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.4500    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1929   -3.7176    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -3.4303    2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.7253   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3923   -1.0045   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4322    6.2154   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6275    4.3591   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    3.1424   -2.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0237    1.7935   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.7606    0.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930    2.8306    1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.4924    1.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9303    0.7043    2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.6874    0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0088   -1.8677    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -3.8839   -2.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4273   -3.2802   -3.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -4.7682   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -5.9862   -2.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -6.9338   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7384   -5.5219    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -5.6831   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3227   -3.3754    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2099    3.6462   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    3.4928   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    3.4139   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    1.4470   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.0419    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.7862    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.2890    2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -0.1791    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.5444   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.6062    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -4.4990   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -2.3468   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -4.2459   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -5.7302   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  8  1  0
 11 12  1  0
 12 15  1  0
 17 18  1  0
 20 51  1  0
 51 49  1  0
 47 22  1  0
 22 21  1  0
 21 20  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
  8 11  1  0
 35 37  1  0
 37 28  1  0
 31 32  1  0
 32 35  1  0
 37 38  1  0
 43 45  1  0
 45 25  1  0
 39 40  1  0
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 45 46  1  0
 25 39  1  0
 28 31  1  0
 41 42  1  0
 23 24  1  0
  6  7  1  0
 33 34  1  0
 13 14  1  0
 27 26  1  0
  9 10  1  0
 29 30  1  0
 55 53  1  0
 53  5  1  0
  4  3  1  0
  3 55  1  0
 53 54  1  0
  5  4  1  0
 15 17  1  0
  2  1  1  0
 47 49  1  0
 28 29  1  0
 25 26  1  0
  5  6  1  0
  8  9  1  0
 15 16  1  0
 12 13  1  0
  8  7  1  6
 35 36  1  0
 28 27  1  1
 32 33  1  0
 20 19  1  0
 22 23  1  0
 43 44  1  0
 25 24  1  1
 40 41  1  0
 55 56  1  0
  5 19  1  1
  3  2  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
  6 61  1  0
  6 62  1  0
 16 71  1  0
 15 70  1  6
 13 67  1  0
 13 68  1  0
 12 66  1  1
 17 72  1  1
 18 73  1  0
 14 69  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 36 88  1  0
 35 87  1  1
 33 84  1  0
 33 85  1  0
 32 83  1  6
 37 89  1  6
 38 90  1  0
 34 86  1  0
 26 78  1  0
 26 79  1  0
 20 74  1  1
 47 99  1  6
 48100  1  0
 49101  1  1
 50102  1  0
 51103  1  6
 52104  1  0
 23 76  1  0
 23 77  1  0
 22 75  1  1
 44 96  1  0
 43 95  1  1
 41 92  1  0
 41 93  1  0
 40 91  1  6
 45 97  1  6
 46 98  1  0
 42 94  1  0
 56108  1  0
 55107  1  1
  2 58  1  0
  2 59  1  0
  3 60  1  6
 53105  1  6
 54106  1  0
  1 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       2.599  -6.866   0.615  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.210  -5.530   0.913  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.248  -4.979  -0.136  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.703  -3.696   0.238  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.501  -2.929  -0.982  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.992  -2.537  -1.133  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.500  -1.832   0.005  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.618  -2.450   0.670  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.193  -3.718   1.432  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.142  -3.430   2.357  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.672  -2.725  -0.268  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.491  -1.525  -0.358  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.392  -1.004  -1.790  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.724  -2.029  -2.735  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.954  -0.515   0.661  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.993   0.221   1.295  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.231  -1.423   1.639  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.299  -0.701   2.440  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.443  -1.857  -1.014  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.298  -0.828  -0.038  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.964   0.382  -0.720  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.874   1.522   0.163  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.511   2.754  -0.683  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.799   2.559  -1.219  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.132   3.413  -2.330  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.277   3.130  -3.587  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.014   1.732  -3.724  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.196   1.274  -5.069  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.256   2.105  -5.842  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.720   1.526  -7.059  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.059   1.340  -5.779  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.551  -0.002  -5.967  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.552  -0.346  -4.862  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.053  -1.668  -5.020  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.310  -0.890  -5.991  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.299  -0.799  -7.290  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.604  -0.224  -4.975  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.368  -0.784  -3.667  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.036   4.802  -1.958  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.369   5.298  -1.732  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.432   6.215  -0.514  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.710   6.829  -0.378  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.263   4.075  -1.582  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.628   4.359  -1.859  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.630   3.142  -2.597  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.024   1.794  -2.344  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.204   1.761   0.890  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.093   2.831   1.830  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.632   0.492   1.623  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.930   0.704   2.200  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667  -0.687   0.660  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.009  -1.868   1.403  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.879  -3.884  -2.154  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.427  -3.280  -3.320  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.913  -4.768  -1.487  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.135  -5.986  -2.182  0.00  0.00           O+0
HETATM   57  H   UNK     0       2.748  -6.934  -0.350  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.111  -4.912   0.989  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.738  -5.522   1.901  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.412  -5.683  -0.238  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.590  -3.437  -1.318  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.119  -1.873  -1.990  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.855  -4.506   0.752  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.039  -4.133   1.989  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.323  -3.375   1.820  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.522  -1.828  -0.142  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.052  -0.148  -1.956  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.364  -0.715  -2.009  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.489  -2.875  -2.302  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.265   0.210   0.212  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.575   0.681   2.049  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.961  -1.889   2.313  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.724  -1.378   2.854  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.543  -1.074   0.713  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.060   1.338   0.877  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.501   3.664  -0.075  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.245   2.865  -1.487  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.686   3.648  -3.508  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.780   3.543  -4.470  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.849   3.088  -6.101  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.132   2.275  -5.206  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.048   0.894  -7.391  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.063  -0.035  -6.936  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.393   0.356  -4.897  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.102  -0.256  -3.871  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.773  -1.770  -4.358  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.514  -1.943  -5.773  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.218  -1.382  -7.879  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.666  -0.376  -5.193  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.414  -0.019  -3.046  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.670   5.872  -2.619  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.680   7.007  -0.597  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.206   5.664   0.405  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.391   6.179  -0.644  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.210   3.646  -0.574  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.067   3.493  -1.973  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.943   3.414  -3.611  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.322   1.447  -1.750  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.985   2.042   0.172  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.909   2.786   2.370  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.961   0.289   2.467  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.221  -0.179   2.506  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.464  -0.544  -0.080  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.903  -2.606   0.775  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.029  -4.499  -2.474  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.113  -2.347  -3.348  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.873  -4.246  -1.399  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.322  -5.730  -3.108  0.00  0.00           H+0
CONECT    1    2   57                                                       
CONECT    2    1    3   58   59                                             
CONECT    3    4   55    2   60                                             
CONECT    4    3    5                                                       
CONECT    5   53    4    6   19                                             
CONECT    6    7    5   61   62                                             
CONECT    7    6    8                                                       
CONECT    8   17   11    9    7                                             
CONECT    9   10    8   63   64                                             
CONECT   10    9   65                                                       
CONECT   11   12    8                                                       
CONECT   12   11   15   13   66                                             
CONECT   13   14   12   67   68                                             
CONECT   14   13   69                                                       
CONECT   15   12   17   16   70                                             
CONECT   16   15   71                                                       
CONECT   17    8   18   15   72                                             
CONECT   18   17   73                                                       
CONECT   19   20    5                                                       
CONECT   20   51   21   19   74                                             
CONECT   21   22   20                                                       
CONECT   22   47   21   23   75                                             
CONECT   23   24   22   76   77                                             
CONECT   24   23   25                                                       
CONECT   25   45   39   26   24                                             
CONECT   26   27   25   78   79                                             
CONECT   27   26   28                                                       
CONECT   28   37   31   29   27                                             
CONECT   29   30   28   80   81                                             
CONECT   30   29   82                                                       
CONECT   31   32   28                                                       
CONECT   32   31   35   33   83                                             
CONECT   33   34   32   84   85                                             
CONECT   34   33   86                                                       
CONECT   35   37   32   36   87                                             
CONECT   36   35   88                                                       
CONECT   37   35   28   38   89                                             
CONECT   38   37   90                                                       
CONECT   39   40   25                                                       
CONECT   40   39   43   41   91                                             
CONECT   41   42   40   92   93                                             
CONECT   42   41   94                                                       
CONECT   43   45   40   44   95                                             
CONECT   44   43   96                                                       
CONECT   45   43   25   46   97                                             
CONECT   46   45   98                                                       
CONECT   47   22   48   49   99                                             
CONECT   48   47  100                                                       
CONECT   49   51   50   47  101                                             
CONECT   50   49  102                                                       
CONECT   51   20   49   52  103                                             
CONECT   52   51  104                                                       
CONECT   53   55    5   54  105                                             
CONECT   54   53  106                                                       
CONECT   55   53    3   56  107                                             
CONECT   56   55  108                                                       
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   55                                                            
CONECT  108   56                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.5985   -6.8658    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -5.5302    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -4.9785   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7033   -3.6958    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.9294   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9922   -2.5371   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.8324    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.4500    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1929   -3.7176    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -3.4303    2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.7253   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -1.5245   -0.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3923   -1.0045   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -2.0294   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.5153    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Mass

828.7200 Da

Monoisotopic Mass

828.27468 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@](OC([H])([H])[C@@]2(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])O[C@@]4(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1

InChI Key

WVWDDRFCJKOMSC-VTCCHBNVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, 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
Penicillium citrinum	JEOL database	Yang, H., et al, Magn. Reson. Chem. 41, 223 (2003)

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	-2.7	ALOGPS
logP	-9.3	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	167.33 m³·mol⁻¹	ChemAxon
Polarizability	75.59 Å³	ChemAxon
Number of Rings	5	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

Yang, H., et al. (2003). Yang, H., et al, Magn. Reson. Chem. 41, 223 (2003). Mag. Reson. Chem..

Showing NP-Card for FFGFF (NP0030278)

MOL for NP0030278 (FFGFF)

3D MOL for NP0030278 (FFGFF)

3D SDF for NP0030278 (FFGFF)

3D-SDF for NP0030278 (FFGFF)

PDB for NP0030278 (FFGFF)

3D PDB for NP0030278 (FFGFF)

SMILES for NP0030278 (FFGFF)

INCHI for NP0030278 (FFGFF)

Structure for NP0030278 (FFGFF)

3D Structure for NP0030278 (FFGFF)