Np mrd loader

Showing NP-Card for Termitomycesphin E (NP0003801)

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Record Information
Version2.0
Created at2020-12-09 00:57:00 UTC
Updated at2021-07-15 16:47:25 UTC
NP-MRD IDNP0003801
Secondary Accession NumbersNone
Natural Product Identification
Common NameTermitomycesphin E
Provided ByNPAtlasNPAtlas Logo
Description Termitomycesphin E is found in Termitomyces albuminosus. Based on a literature review very few articles have been published on Termitomycesphin e.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003801 (Termitomycesphin E)


  Mrv1652307012117483D          

131131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003801 (Termitomycesphin E)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   13.0795    3.3735   -3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771    3.2999   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3456    1.9252   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6430    1.6573   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    1.7056   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.9144   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    2.6310   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003801 (Termitomycesphin E)


  Mrv1652307012117483D          

131131  0  0  0  0            999 V2000
   13.0795    3.3735   -3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771    3.2999   -2.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3456    1.9252   -1.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6430    1.6573   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1936    1.7056   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4118    2.9144   -0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9261    2.6310   -0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6560    2.2777    1.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4041    3.2070    0.7291 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3400    1.8158    1.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7125    0.5460    2.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575    0.6715    3.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0140   -6.2290   -1.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6359   -1.1824    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.0081   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0184    0.6631    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9134   -0.1784    1.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3726    0.5757    2.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.8903    1.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7791   -1.6784    2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610   -0.0217    0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6742    0.9773    1.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6438    1.8217    0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3541    2.8161    1.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3283    3.6518    0.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6726    4.4333   -0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6738    5.2190   -1.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3912    6.1949   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3769    6.9870   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656    3.2513   -3.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    2.6087   -4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9392    4.3609   -4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974    4.0576   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858    3.7165   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540    1.7473   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    1.1412   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9602    0.6046   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658    2.2859    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9850    1.4186    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    0.8175   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3509    3.2644   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774    3.7596   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    3.6147   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    1.8964   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427    1.3567    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816    3.0780    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    1.1580    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    1.6310    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    4.0765    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    3.3369   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    3.0527    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    3.9994    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.9629    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    2.0531   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.8385   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.0767   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.9210    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.6690    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.3300    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.1829    4.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.9905    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.7215   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -2.9239   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -3.6819    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -5.4648    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -7.1962    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -9.2650    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -9.1828    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -6.9707    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -9.4678   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -9.2236   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -8.0113   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -8.2499   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -5.6268   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -6.2104   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.7512    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -3.3496   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -0.4568   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -2.0063    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.2725   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    0.7868   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    0.9495    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    1.6402    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -0.9794    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    1.4063    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -1.6174    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874   -1.9553    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8824   -0.9769    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700   -0.7125   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    0.4193   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3778    1.1552   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    2.2180    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6671    3.4919    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0752    2.9796    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8946    5.1227   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8907    7.1297   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5921    7.9245   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 52131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[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])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([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])([H])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@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H79NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,31-39,41,43-49H,4-23,25-26,28-30H2,1-3H3,(H,42,50)/b27-24+/t31-,32-,33+,34+,35+,36+,37+,38-,39+,41+/m0/s1

> <INCHI_KEY>
XDZZMBPLVSZPPN-KQYYMOEVSA-N

> <FORMULA>
C41H79NO10

> <MOLECULAR_WEIGHT>
746.08

> <EXACT_MASS>
745.570397748

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
89.81849835429541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3R,4E,8R,9S)-3,8-dihydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.201707876666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.647130146241203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.055838895100345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9753711857426469

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
205.82230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3R,4E,8R,9S)-3,8-dihydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]-2-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003801 (Termitomycesphin E)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   13.0795    3.3735   -3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771    3.2999   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3456    1.9252   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6430    1.6573   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    1.7056   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.9144   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    2.6310   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    2.2777    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    2.0024    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    3.2070    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    3.0819    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.9082    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.9062    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.8158    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.5460    2.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575    0.6715    3.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003801 (Termitomycesphin E)

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      13.079   3.373  -3.748  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.277   3.300  -2.444  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.346   1.925  -1.857  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.643   1.657  -0.608  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.194   1.706  -0.454  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.412   2.914  -0.715  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.926   2.631  -0.406  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.656   2.278   1.004  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.002   1.157  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.404   3.207   0.729  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.894   3.082   0.872  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.342   1.908   0.087  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.843   1.906   0.232  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.340   1.816   1.614  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.712   0.546   2.362  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.157   0.672   3.663  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.924  -0.546   1.648  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.223  -0.703   2.138  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.474  -1.250   0.583  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.832  -2.296  -0.210  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.769  -3.418  -0.417  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.571  -4.549  -1.015  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.837  -5.617  -0.673  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.769  -6.674  -0.253  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.979  -7.660   0.291  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.751  -8.577   1.231  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.252  -7.776   2.260  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.324  -8.465  -0.826  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.050  -8.560  -0.639  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.505  -7.634  -2.115  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.836  -7.675  -2.445  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.014  -6.229  -1.757  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.309  -6.393  -1.383  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.550  -2.524   0.246  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.192  -3.523  -0.520  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.357  -1.273  -0.129  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.636  -1.182   0.142  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.438   0.008  -0.207  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.018   0.663   1.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.913  -0.178   1.835  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.373   0.576   2.921  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.010  -0.890   1.120  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.779  -1.678   2.184  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.961  -0.022   0.363  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.674   0.977   1.234  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.644   1.822   0.393  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.354   2.816   1.282  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.328   3.652   0.463  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.673   4.433  -0.619  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.674   5.219  -1.404  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.391   6.195  -0.512  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.377   6.987  -1.392  0.00  0.00           C+0
HETATM   53  H   UNK     0      14.166   3.251  -3.559  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.788   2.609  -4.469  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.939   4.361  -4.235  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.797   4.058  -1.780  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.286   3.716  -2.613  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.454   1.747  -1.652  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.157   1.141  -2.659  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.960   0.605  -0.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.166   2.286   0.201  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.985   1.419   0.635  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.695   0.818  -0.990  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.351   3.264  -1.771  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.677   3.760  -0.071  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.430   3.615  -0.608  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.493   1.896  -1.088  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.143   1.357   1.383  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.882   3.078   1.731  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.903   1.158   0.451  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.898   1.631   2.161  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.720   4.077   1.308  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.539   3.337  -0.389  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.615   3.053   1.931  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.456   3.999   0.429  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.813   0.963   0.360  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.537   2.053  -1.014  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.445   2.838  -0.233  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.382   1.077  -0.363  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.226   1.921   1.604  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.673   2.669   2.270  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.749   0.330   2.429  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.264  -0.183   4.131  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.490  -0.991   0.331  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.662  -1.722  -1.220  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.776  -2.924  -0.744  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.108  -3.682   0.680  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.290  -5.465   0.271  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.197  -7.196   0.912  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.013  -9.265   1.681  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.505  -9.183   0.722  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.683  -6.971   2.363  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.737  -9.468  -0.931  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.428  -9.224  -1.240  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.149  -8.011  -2.905  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.030  -8.250  -3.231  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.008  -5.627  -2.695  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.424  -6.210  -0.433  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.715  -2.751   1.290  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.905  -3.350  -1.467  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.863  -0.457  -0.626  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.135  -2.006   0.637  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.260  -0.273  -0.906  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.820   0.787  -0.727  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.146   0.950   1.659  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.471   1.640   0.719  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.271  -0.979   2.302  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.851   1.406   2.973  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.572  -1.617   0.405  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.787  -1.955   1.864  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.135  -2.559   2.450  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.882  -0.977   3.046  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.770  -0.713  -0.019  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.515   0.419  -0.530  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.268   0.509   2.023  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.972   1.715   1.685  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.019   2.334  -0.350  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.378   1.155  -0.099  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.969   2.218   2.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.667   3.492   1.796  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.075   2.980   0.007  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.871   4.337   1.149  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.102   3.758  -1.321  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.895   5.123  -0.173  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.209   5.749  -2.280  0.00  0.00           H+0
HETATM  126  H   UNK     0     -11.411   4.459  -1.811  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.657   6.847  -0.020  0.00  0.00           H+0
HETATM  128  H   UNK     0     -11.995   5.650   0.269  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.313   6.361  -1.496  0.00  0.00           H+0
HETATM  130  H   UNK     0     -11.891   7.130  -2.376  0.00  0.00           H+0
HETATM  131  H   UNK     0     -12.592   7.925  -0.858  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   70   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   11   13   76   77                                             
CONECT   13   12   14   78   79                                             
CONECT   14   13   15   80   81                                             
CONECT   15   14   16   17   82                                             
CONECT   16   15   83                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   84                                                  
CONECT   20   19   21   34   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   32   88                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   28   89                                             
CONECT   26   25   27   90   91                                             
CONECT   27   26   92                                                       
CONECT   28   25   29   30   93                                             
CONECT   29   28   94                                                       
CONECT   30   28   31   32   95                                             
CONECT   31   30   96                                                       
CONECT   32   30   33   23   97                                             
CONECT   33   32   98                                                       
CONECT   34   20   35   36   99                                             
CONECT   35   34  100                                                       
CONECT   36   34   37  101                                                  
CONECT   37   36   38  102                                                  
CONECT   38   37   39  103  104                                             
CONECT   39   38   40  105  106                                             
CONECT   40   39   41   42  107                                             
CONECT   41   40  108                                                       
CONECT   42   40   43   44  109                                             
CONECT   43   42  110  111  112                                             
CONECT   44   42   45  113  114                                             
CONECT   45   44   46  115  116                                             
CONECT   46   45   47  117  118                                             
CONECT   47   46   48  119  120                                             
CONECT   48   47   49  121  122                                             
CONECT   49   48   50  123  124                                             
CONECT   50   49   51  125  126                                             
CONECT   51   50   52  127  128                                             
CONECT   52   51  129  130  131                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   51                                                            
CONECT  129   52                                                            
CONECT  130   52                                                            
CONECT  131   52                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  262    0
END
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3D PDB for NP0003801 (Termitomycesphin E)

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SMILES for NP0003801 (Termitomycesphin E)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[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])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([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])([H])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@]1([H])O[H]
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INCHI for NP0003801 (Termitomycesphin E)
InChI=1S/C41H79NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,31-39,41,43-49H,4-23,25-26,28-30H2,1-3H3,(H,42,50)/b27-24+/t31-,32-,33+,34+,35+,36+,37+,38-,39+,41+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC41H79NO10
Average Mass746.0800 Da
Monoisotopic Mass745.57040 Da
IUPAC Name(2R)-N-[(2S,3R,4E,8R,9S)-3,8-dihydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]-2-hydroxyhexadecanamide
Traditional Name(2R)-N-[(2S,3R,4E,8R,9S)-3,8-dihydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]-2-hydroxyhexadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCC(O)C(C)CCCCCCCCC
InChI Identifier
InChI=1S/C41H79NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,31-39,41,43-49H,4-23,25-26,28-30H2,1-3H3,(H,42,50)/b27-24+/t31?,32-,33?,34+,35+,36+,37+,38-,39+,41+/m0/s1
InChI KeyXDZZMBPLVSZPPN-KQYYMOEVSA-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
Termitomyces albuminosusNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP5.76ALOGPS
logP7.2ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.17 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity205.82 m³·mol⁻¹ChemAxon
Polarizability89.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017701  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8254299  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References