Np mrd loader

Showing NP-Card for F-16438 F (NP0006939)

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Record Information
Version2.0
Created at2020-12-09 03:51:30 UTC
Updated at2021-07-15 16:56:13 UTC
NP-MRD IDNP0006939
Secondary Accession NumbersNone
Natural Product Identification
Common NameF-16438 F
Provided ByNPAtlasNPAtlas Logo
DescriptionF-16438 F belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. F-16438 F is found in Gloeoporus dichrous. Based on a literature review very few articles have been published on F-16438 F.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006939 (F-16438 F)


  Mrv1652307012119083D          

134135  0  0  0  0            999 V2000
   -8.6481   -0.8053   -4.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6857   -0.5324   -2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0563   -1.5190   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501    0.6799   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4054    0.8639   -0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5778    1.7678   -0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7406    1.0536   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3440    2.7705    0.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3299    3.7520    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    3.3849    0.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9610    4.0558   -1.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9980    5.0002   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0533    2.4288    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    1.2494   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6708    0.2247    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.2186    0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6134   -1.5015   -0.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1457   -2.5914    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -3.5623    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -3.5493    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876   -4.6675    1.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9558   -4.5034    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3017   -3.5857    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   -5.4620    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -0.3905    1.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2232   -0.8210    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    0.7275    2.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6498    1.2081    2.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    1.7493    2.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5840    2.7175    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    4.0721    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    5.0448    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    4.4862    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    1.1799    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.7439    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.0892    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2256   -0.7597   -3.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3680    1.4077   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5366    1.2225   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8701    1.5921   -2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8900    1.5453   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    1.3632    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3249    1.7267   -1.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1948    1.8443   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4321    3.3311    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4026    0.9701    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    0.0305    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5837    0.8007    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4065   -0.8269   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -1.6099    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5689   -3.3278   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -3.0629   -3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0006939 (F-16438 F)

     RDKit          3D

134135  0  0  0  0  0  0  0  0999 V2000
   -8.6481   -0.8053   -4.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6857   -0.5324   -2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006939 (F-16438 F)


  Mrv1652307012119083D          

134135  0  0  0  0            999 V2000
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   -5.6498    1.2081    2.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    1.7493    2.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5840    2.7175    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    4.0721    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    5.0448    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    4.4862    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    1.1799    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.7439    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.0892    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.5464    3.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0426   -0.6589    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.9152    2.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9420   -2.6305    2.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9500   -3.9737    1.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7493   -3.9958    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8427   -3.2709   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5276   -3.4446   -1.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6017   -2.8197   -2.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6883   -1.3435   -2.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7750   -0.7667   -3.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0948   -1.3234   -2.9017 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2256   -0.7597   -3.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3680    1.4077   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5494    1.3632    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3249    1.7267   -1.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1948    1.8443   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6253    3.1453    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321    3.3311    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209    2.2832    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8543    0.0305    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5837    0.8007    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4065   -0.8269   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C([H])C([H])=C1C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O21/c1-26(18-15-13-11-9-7-5-4-6-8-10-12-14-16-20-30(49)22-29-19-17-21-31(50)36(29)43(58)59)62-44(60)41(63-27(2)47)39(56)38(55)33(25-61-35(53)23-34(51)52)66-45-42(64-28(3)48)40(57)37(54)32(24-46)65-45/h17,19,21,26,32-33,37-42,45-46,50,54-57H,4-16,18,20,22-25H2,1-3H3,(H,51,52)(H,58,59)/t26-,32-,33+,37+,38+,39-,40-,41-,42+,45-/m0/s1

> <INCHI_KEY>
WUZSQJRSRAQNGI-QTKGPGJESA-N

> <FORMULA>
C45H68O21

> <MOLECULAR_WEIGHT>
945.018

> <EXACT_MASS>
944.42530921

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
97.51455533433177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(18S)-18-{[(2S,3S,4S,5R)-2-(acetyloxy)-5-{[(2S,3R,4S,5S,6S)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2-carboxyacetyl)oxy]-3,4-dihydroxyhexanoyl]oxy}-2-oxononadecyl]-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.548526624666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.486149007840245

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.517091580972061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490996920838077

> <JCHEM_POLAR_SURFACE_AREA>
336.71

> <JCHEM_REFRACTIVITY>
226.5329

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(18S)-18-{[(2S,3S,4S,5R)-2-(acetyloxy)-5-{[(2S,3R,4S,5S,6S)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2-carboxyacetyl)oxy]-3,4-dihydroxyhexanoyl]oxy}-2-oxononadecyl]-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006939 (F-16438 F)

     RDKit          3D

134135  0  0  0  0  0  0  0  0999 V2000
   -8.6481   -0.8053   -4.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006939 (F-16438 F)

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      -8.648  -0.805  -4.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.686  -0.532  -2.666  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.056  -1.519  -1.938  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.350   0.680  -2.114  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.405   0.864  -0.712  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.578   1.768  -0.443  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.741   1.054  -0.088  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.344   2.771   0.635  0.00  0.00           C+0
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HETATM   10  C   UNK     0      -7.974   3.385   0.347  0.00  0.00           C+0
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HETATM   15  O   UNK     0      -6.671   0.225   0.756  0.00  0.00           O+0
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HETATM   23  O   UNK     0      -8.302  -3.586   0.191  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.909  -5.462   1.356  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.482  -0.391   1.561  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.223  -0.821   1.181  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.419   0.728   2.564  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.650   1.208   2.898  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.375   1.749   2.386  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.584   2.717   1.401  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.693   4.072   1.629  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.921   5.045   0.510  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.597   4.486   2.809  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.979   1.180   2.340  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.125   1.744   1.614  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.593   0.089   3.037  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.364  -0.546   3.130  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.043  -0.659   4.577  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.371  -1.915   2.451  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.942  -2.631   2.574  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.950  -3.974   1.920  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.749  -3.996   0.443  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.843  -3.271  -0.337  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.528  -3.445  -1.791  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.602  -2.820  -2.644  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.688  -1.343  -2.429  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.775  -0.767  -3.322  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.095  -1.323  -2.902  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.226  -0.760  -3.773  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.258   0.726  -3.734  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.368   1.408  -2.439  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.537   1.222  -1.563  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.870   1.592  -2.185  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.890   1.545  -1.108  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.549   1.363   0.047  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.325   1.727  -1.422  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.195   1.844  -0.253  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.625   3.145   0.070  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.432   3.331   1.167  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.821   2.283   1.945  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.403   0.970   1.644  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.854   0.031   2.490  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.584   0.801   0.526  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.150  -0.545   0.194  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.406  -0.827  -0.801  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.555  -1.610   0.993  0.00  0.00           O+0
HETATM   67  H   UNK     0      -8.363  -1.872  -4.281  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.593  -0.573  -4.615  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.795  -0.187  -4.532  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.734  -0.133  -0.289  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.842   2.343  -1.367  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.665   0.836   0.877  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.266   2.309   1.645  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.952   4.511   1.152  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.835   4.188   1.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.115   3.389  -1.842  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.988   4.577  -1.119  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.500   4.926  -1.801  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.329   1.318  -0.901  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.930   0.466  -0.357  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.247  -1.236  -1.304  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.594  -1.797  -0.831  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.155  -5.658   1.220  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.621  -4.627   2.606  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.507  -5.301   2.171  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.934  -1.283   2.148  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.850  -0.273   0.434  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.090   0.178   3.548  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.678   1.952   3.516  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.335   2.308   3.405  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.922   4.762   0.063  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.127   5.021  -0.248  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.098   6.044   0.949  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.451   0.004   2.590  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.007   0.360   5.020  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.102  -0.977   4.685  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.648  -1.295   5.186  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.557  -1.771   1.346  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.219  -2.485   2.839  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.275  -2.767   3.626  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.769  -2.033   2.107  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.954  -4.436   2.142  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.186  -4.659   2.370  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.780  -5.050   0.111  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.259  -3.603   0.157  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.799  -3.743  -0.071  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.861  -2.201  -0.089  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.379  -4.515  -2.065  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.578  -2.904  -2.070  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.569  -3.328  -2.332  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.459  -3.063  -3.729  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.734  -0.808  -2.583  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.969  -1.161  -1.359  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.729   0.336  -3.336  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.496  -1.095  -4.359  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.103  -2.427  -3.154  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.315  -1.151  -1.841  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.156  -1.217  -3.431  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.964  -1.091  -4.828  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.088   1.057  -4.433  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.342   1.136  -4.253  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.433   1.131  -1.827  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.206   2.518  -2.633  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.418   1.881  -0.663  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.579   0.168  -1.141  0.00  0.00           H+0
HETATM  126  H   UNK     0       9.161   0.938  -3.014  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.751   2.623  -2.610  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.703   0.946  -2.129  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.387   2.680  -2.052  0.00  0.00           H+0
HETATM  130  H   UNK     0      12.329   3.986  -0.530  0.00  0.00           H+0
HETATM  131  H   UNK     0      13.764   4.335   1.420  0.00  0.00           H+0
HETATM  132  H   UNK     0      14.449   2.496   2.783  0.00  0.00           H+0
HETATM  133  H   UNK     0      13.746  -0.908   2.551  0.00  0.00           H+0
HETATM  134  H   UNK     0      11.893  -2.189   1.491  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14   70                                             
CONECT    6    5    7    8   71                                             
CONECT    7    6   72                                                       
CONECT    8    6    9   10   73                                             
CONECT    9    8   74                                                       
CONECT   10    8   11   13   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   78                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15    5   79                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   83   84                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   85                                                       
CONECT   25   16   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   29   88                                             
CONECT   28   27   89                                                       
CONECT   29   27   30   34   90                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   91   92   93                                             
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39   94                                             
CONECT   38   37   95   96   97                                             
CONECT   39   37   40   98   99                                             
CONECT   40   39   41  100  101                                             
CONECT   41   40   42  102  103                                             
CONECT   42   41   43  104  105                                             
CONECT   43   42   44  106  107                                             
CONECT   44   43   45  108  109                                             
CONECT   45   44   46  110  111                                             
CONECT   46   45   47  112  113                                             
CONECT   47   46   48  114  115                                             
CONECT   48   47   49  116  117                                             
CONECT   49   48   50  118  119                                             
CONECT   50   49   51  120  121                                             
CONECT   51   50   52  122  123                                             
CONECT   52   51   53  124  125                                             
CONECT   53   52   54  126  127                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  128  129                                             
CONECT   57   56   58   63                                                  
CONECT   58   57   59  130                                                  
CONECT   59   58   60  131                                                  
CONECT   60   59   61  132                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61  133                                                       
CONECT   63   61   64   57                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64  134                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   62                                                            
CONECT  134   66                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  270    0
END
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3D PDB for NP0006939 (F-16438 F)

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SMILES for NP0006939 (F-16438 F)
[H]OC(=O)C1=C(O[H])C([H])=C([H])C([H])=C1C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C(=O)O[H])C([H])([H])[H]
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INCHI for NP0006939 (F-16438 F)
InChI=1S/C45H68O21/c1-26(18-15-13-11-9-7-5-4-6-8-10-12-14-16-20-30(49)22-29-19-17-21-31(50)36(29)43(58)59)62-44(60)41(63-27(2)47)39(56)38(55)33(25-61-35(53)23-34(51)52)66-45-42(64-28(3)48)40(57)37(54)32(24-46)65-45/h17,19,21,26,32-33,37-42,45-46,50,54-57H,4-16,18,20,22-25H2,1-3H3,(H,51,52)(H,58,59)/t26-,32-,33+,37+,38+,39-,40-,41-,42+,45-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-(18-{[(2S,3S,4S,5R)-2-(acetyloxy)-5-{[(2S,5S)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2-carboxyacetyl)oxy]-3,4-dihydroxyhexanoyl]oxy}-2-oxononadecyl)-6-hydroxybenzoateGenerator
Chemical FormulaC45H68O21
Average Mass945.0180 Da
Monoisotopic Mass944.42531 Da
IUPAC Name2-[(18S)-18-{[(2S,3S,4S,5R)-2-(acetyloxy)-5-{[(2S,3R,4S,5S,6S)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2-carboxyacetyl)oxy]-3,4-dihydroxyhexanoyl]oxy}-2-oxononadecyl]-6-hydroxybenzoic acid
Traditional Name2-[(18S)-18-{[(2S,3S,4S,5R)-2-(acetyloxy)-5-{[(2S,3R,4S,5S,6S)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2-carboxyacetyl)oxy]-3,4-dihydroxyhexanoyl]oxy}-2-oxononadecyl]-6-hydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
CC(CCCCCCCCCCCCCCCC(=O)CC1=C(C(O)=O)C(O)=CC=C1)OC(=O)[C@@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H]1OC(CO)[C@@H](O)C(O)C1OC(C)=O
InChI Identifier
InChI=1S/C45H68O21/c1-26(18-15-13-11-9-7-5-4-6-8-10-12-14-16-20-30(49)22-29-19-17-21-31(50)36(29)43(58)59)62-44(60)41(63-27(2)47)39(56)38(55)33(25-61-35(53)23-34(51)52)66-45-42(64-28(3)48)40(57)37(54)32(24-46)65-45/h17,19,21,26,32-33,37-42,45-46,50,54-57H,4-16,18,20,22-25H2,1-3H3,(H,51,52)(H,58,59)/t26?,32?,33-,37-,38-,39+,40?,41+,42?,45+/m1/s1
InChI KeyWUZSQJRSRAQNGI-QTKGPGJESA-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
Gloeoporus dichrousNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassHexacarboxylic acids and derivatives  
Direct ParentHexacarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Fatty alcohol ester
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Salicylic acid
    • 

  • Salicylic acid or derivatives
    • 

  • Hydroxybenzoic acid
    • 

  • Benzoic acid
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP3.25ALOGPS
logP4.55ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area336.71 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity226.53 m³·mol⁻¹ChemAxon
Polarizability97.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA010963  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445197  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586142  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References