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Showing NP-Card for F-10748 D1 (NP0004369)

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Record Information
Version2.0
Created at2020-12-09 01:51:12 UTC
Updated at2021-07-15 16:49:00 UTC
NP-MRD IDNP0004369
Secondary Accession NumbersNone
Natural Product Identification
Common NameF-10748 D1
Provided ByNPAtlasNPAtlas Logo
Description5'-({6-[(Hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. F-10748 D1 is found in Unknown-fungus sANK 18496. Based on a literature review very few articles have been published on 5'-({6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004369 (F-10748 D1)


  Mrv1652307012117523D          

123126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004369 (F-10748 D1)

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
  -12.0644    5.6154    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2163    4.8021    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3798    5.7399   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5369    4.9829   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6236    4.0551   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7818    3.2952   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138    3.4691   -3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    2.3555   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004369 (F-10748 D1)


  Mrv1652307012117523D          

123126  0  0  0  0            999 V2000
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   11.0515    2.4417    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3767    2.3052    0.4877 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6253    0.9141    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531    3.2886   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@@]21O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C([H])=C([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O16/c1-5-7-10-18-33(48)54-24-32-36(50)37(51)38(52)42(56-32)58-39-31(22-44)59-43(35-27(23-55-43)20-28(45)21-30(35)47)41(53)40(39)57-34(49)19-14-9-13-17-29(46)26(4)16-12-8-11-15-25(3)6-2/h9,11,13-15,19-21,25-26,29,31-32,36-42,44-47,50-53H,5-8,10,12,16-18,22-24H2,1-4H3/b13-9?,15-11+,19-14+/t25-,26+,29+,31+,32+,36-,37+,38-,39-,40-,41+,42+,43+/m0/s1

> <INCHI_KEY>
LZJLUBUKNPNGNF-ILCQEIOASA-N

> <FORMULA>
C43H64O16

> <MOLECULAR_WEIGHT>
836.969

> <EXACT_MASS>
836.419435981

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.46431236740034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3'R,5'S,6'R)-5'-{[(2R,3S,4R,5R,6R)-6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,7R,8R,12E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.211636445333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232253389179332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557494782246952

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0229721835107513

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
215.51350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3'R,5'S,6'R)-5'-{[(2R,3S,4R,5R,6R)-6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,7R,8R,12E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004369 (F-10748 D1)

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
  -12.0644    5.6154    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2163    4.8021    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3798    5.7399   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5369    4.9829   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6236    4.0551   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7818    3.2952   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138    3.4691   -3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    2.3555   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    1.4853   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    0.5535   -1.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5871    1.3159   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.6262    0.9059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9995   -0.7063    0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -1.2343    1.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5029   -2.5038    2.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9426   -2.7604    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705   -3.9069    2.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6679   -4.0164    0.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8834   -4.4282   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -5.0691   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -5.8397   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -6.9890   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -7.4965   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -8.6480   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1107   -5.0173    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -5.1635    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -2.8489   -0.3994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0578   -3.2715   -1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.7479    0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004369 (F-10748 D1)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -12.064   5.615   1.140  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.216   4.802   0.157  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.380   5.740  -0.641  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.537   4.983  -1.630  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.624   4.055  -0.926  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.782   3.295  -1.929  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.814   3.469  -3.149  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.952   2.356  -1.397  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.072   1.485  -2.038  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.407   0.554  -1.006  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.587   1.316  -0.198  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.250   0.626   0.906  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.999  -0.706   0.649  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.973  -1.234   1.326  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.503  -2.504   2.086  0.00  0.00           C+0
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HETATM   17  O   UNK     0      -5.271  -3.907   2.635  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.719  -3.628   1.788  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.668  -4.016   0.504  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -3.474  -5.069  -1.244  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.275  -5.840  -0.820  0.00  0.00           C+0
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HETATM   28  O   UNK     0      -0.111  -5.017   1.995  0.00  0.00           O+0
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HETATM   31  O   UNK     0      -1.058  -3.272  -1.073  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.808  -1.748   0.543  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.718  -1.075   0.093  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.230  -0.524   0.938  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.123  -0.492   2.173  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.534  -0.028   0.572  0.00  0.00           C+0
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HETATM   42  O   UNK     0       7.962   0.610  -2.217  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.037  -0.794  -0.627  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.859  -1.480  -0.005  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.038  -0.266   0.337  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.788   1.075   0.922  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.937   1.386   1.894  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.252   1.374   1.237  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.052   2.442   1.182  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.377   2.305   0.488  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.625   0.914   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.353   3.289  -0.662  0.00  0.00           C+0
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HETATM   59  O   UNK     0      -7.767   0.073  -0.895  0.00  0.00           O+0
HETATM   60  H   UNK     0     -12.739   6.266   0.565  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.319   6.222   1.723  0.00  0.00           H+0
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HETATM   63  H   UNK     0     -10.615   4.084   0.724  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.927   4.223  -0.451  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.665   6.309   0.012  0.00  0.00           H+0
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HETATM   74  H   UNK     0      -3.413   1.110   1.475  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.508  -0.527   2.068  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.336  -2.276   3.151  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.278  -2.891   0.826  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.553  -1.964   2.342  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.193  -4.176   2.321  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.224  -5.693  -1.710  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.126  -4.315  -1.989  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.091  -7.483  -2.193  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.806  -8.598  -1.949  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.842  -7.175   0.880  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.712  -5.334   2.476  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.985  -2.522  -1.093  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.556  -2.538  -1.518  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.328  -2.336   1.527  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.142   0.514   1.240  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.331  -0.806  -1.278  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.271  -0.492  -2.261  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.468   1.236  -0.144  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.095   2.007  -1.347  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.581   1.349  -2.869  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.500  -0.663  -2.731  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.872   1.576  -2.200  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.617  -1.730  -1.082  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.256  -2.416   0.506  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.160  -1.870  -0.772  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.313  -0.883   0.708  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.041  -0.301  -0.160  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.073  -1.013   1.198  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.862   1.171   1.522  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.840   1.863   0.165  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.825   2.410   2.339  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.883   0.701   2.754  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.623   0.463   0.775  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.777   3.378   1.616  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.223   2.565   1.193  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.948   0.561  -0.770  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.662   0.871  -0.416  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.646   0.191   0.857  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.224   4.329  -0.304  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.513   3.066  -1.355  0.00  0.00           H+0
HETATM  115  H   UNK     0      13.469   3.949  -2.347  0.00  0.00           H+0
HETATM  116  H   UNK     0      13.876   2.275  -1.861  0.00  0.00           H+0
HETATM  117  H   UNK     0      14.486   3.714  -0.877  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.318   0.290   2.804  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.322   2.271   3.124  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.338   1.484   0.957  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.252  -0.323   2.853  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.405  -1.170  -0.120  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.431  -0.551  -0.511  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   58   73                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   54   74                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   32   75                                             
CONECT   15   14   16   18   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   79                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   30   29                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   82                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   83                                                       
CONECT   26   24   27   84                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   85                                                       
CONECT   29   27   19   22                                                  
CONECT   30   19   31   32   86                                             
CONECT   31   30   87                                                       
CONECT   32   30   33   14   88                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   89                                                  
CONECT   37   36   38   90                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   41   93   94                                             
CONECT   41   40   42   43   95                                             
CONECT   42   41   96                                                       
CONECT   43   41   44   45   97                                             
CONECT   44   43   98   99  100                                             
CONECT   45   43   46  101  102                                             
CONECT   46   45   47  103  104                                             
CONECT   47   46   48  105  106                                             
CONECT   48   47   49  107                                                  
CONECT   49   48   50  108                                                  
CONECT   50   49   51   52  109                                             
CONECT   51   50  110  111  112                                             
CONECT   52   50   53  113  114                                             
CONECT   53   52  115  116  117                                             
CONECT   54   12   55   56  118                                             
CONECT   55   54  119                                                       
CONECT   56   54   57   58  120                                             
CONECT   57   56  121                                                       
CONECT   58   56   59   10  122                                             
CONECT   59   58  123                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   12                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  252    0
END
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3D PDB for NP0004369 (F-10748 D1)

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SMILES for NP0004369 (F-10748 D1)
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@@]21O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C([H])=C([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
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INCHI for NP0004369 (F-10748 D1)
InChI=1S/C43H64O16/c1-5-7-10-18-33(48)54-24-32-36(50)37(51)38(52)42(56-32)58-39-31(22-44)59-43(35-27(23-55-43)20-28(45)21-30(35)47)41(53)40(39)57-34(49)19-14-9-13-17-29(46)26(4)16-12-8-11-15-25(3)6-2/h9,11,13-15,19-21,25-26,29,31-32,36-42,44-47,50-53H,5-8,10,12,16-18,22-24H2,1-4H3/b13-9?,15-11+,19-14+/t25-,26+,29+,31+,32+,36-,37+,38-,39-,40-,41+,42+,43+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
5'-({6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acidGenerator
Chemical FormulaC43H64O16
Average Mass836.9690 Da
Monoisotopic Mass836.41944 Da
IUPAC Name(1R,3'R,5'S,6'R)-5'-{[(2R,3S,4R,5R,6R)-6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,7R,8R,12E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate
Traditional Name(1R,3'R,5'S,6'R)-5'-{[(2R,3S,4R,5R,6R)-6-[(hexanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,7R,8R,12E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OCC1OC(OC2C(CO)OC3(OCC4=CC(O)=CC(O)=C34)C(O)C2OC(=O)\C=C\C=C\CC(O)C(C)CCC\C=C\C(C)CC)C(O)C(O)C1O
InChI Identifier
InChI=1S/C43H64O16/c1-5-7-10-18-33(48)54-24-32-36(50)37(51)38(52)42(56-32)58-39-31(22-44)59-43(35-27(23-55-43)20-28(45)21-30(35)47)41(53)40(39)57-34(49)19-14-9-13-17-29(46)26(4)16-12-8-11-15-25(3)6-2/h9,11,13-15,19-21,25-26,29,31-32,36-42,44-47,50-53H,5-8,10,12,16-18,22-24H2,1-4H3/b13-9+,15-11+,19-14+
InChI KeyLZJLUBUKNPNGNF-ILCQEIOASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Unknown-fungus sANK 18496NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSaccharolipids  
Sub ClassNot Available
Direct ParentSaccharolipids  
Alternative Parents
Substituents
  • Saccharolipid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Isocoumaran
    • 

  • Isobenzofuran
    • 

  • Fatty alcohol
    • 

  • Ketal
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.14ALOGPS
logP5.21ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.56ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area251.36 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity215.51 m³·mol⁻¹ChemAxon
Polarizability91.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003024  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8571156  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10395716  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References