Np mrd loader

Showing NP-Card for Cordycerebroside B (NP0020538)

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Record Information
Version2.0
Created at2021-01-06 05:57:00 UTC
Updated at2021-07-15 17:33:56 UTC
NP-MRD IDNP0020538
Secondary Accession NumbersNone
Natural Product Identification
Common NameCordycerebroside B
Provided ByNPAtlasNPAtlas Logo
Description Cordycerebroside B is found in Cordyceps militaris. Cordycerebroside B was first documented in 2019 (PMID: 31479703). Based on a literature review very few articles have been published on (3E)-N-[(4E,9E)-7-ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020538 (Cordycerebroside B)


  Mrv1652307042107523D          

126126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0020538 (Cordycerebroside B)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
    0.9357    7.9069   -5.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6422    6.0152   -5.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    5.3721   -4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    4.5440   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    3.4550   -4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    2.6123   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020538 (Cordycerebroside B)


  Mrv1652307042107523D          

126126  0  0  0  0            999 V2000
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    2.7328   -2.6847    5.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7060   -3.7886    5.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3978   -5.1317    5.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2104   -5.3937    6.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890   -6.7608    6.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8126   -6.8407    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    7.4564   -5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    8.6172   -6.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    8.4232   -4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    6.1388   -6.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    7.2747   -7.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    5.2859   -6.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    6.6145   -4.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    6.2056   -3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    4.7192   -4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    4.1287   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    5.1863   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    2.7779   -4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    3.8013   -4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.1796   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    1.8127   -3.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    4.1392   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    3.9026   -2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.9754   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358    1.6428   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    3.8562    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    3.7340   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    3.0353    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    1.6487    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    1.3305    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.2734    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.1148    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.0854   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.3807   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -3.2565    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.5549    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.1092   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.4756   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -3.9357   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.8977   -4.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.9103   -6.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -3.7211   -7.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -4.6806   -7.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -3.0621   -9.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -1.2444   -7.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.3164   -6.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.0876   -5.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.1821   -7.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.8718   -5.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -0.5606   -4.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.9672    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -1.1042   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    0.4641   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.1875    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.9080    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    2.3162    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.7033    3.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    2.6868    4.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    3.4225    3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3744    1.7381    4.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.9078    5.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.7247    3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -0.2811    7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2956   -2.7965    6.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.7530    4.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0897   -3.8025    6.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -5.9551    4.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -5.0849    4.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -5.3312    7.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0720   -7.5101    6.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -6.9926    7.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -7.6955    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -6.9814    4.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -5.9387    4.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 51125  1  0  0  0  0
 51126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020538

> <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])=C(/[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])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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/C41H75NO9/c1-5-8-10-12-13-14-15-16-17-18-19-21-25-35(45)40(49)42-33(30-50-41-39(48)38(47)37(46)36(29-43)51-41)34(44)26-22-24-32(7-3)28-27-31(4)23-20-11-9-6-2/h21-22,25-27,32-39,41,43-48H,5-20,23-24,28-30H2,1-4H3,(H,42,49)/b25-21+,26-22+,31-27+/t32-,33+,34-,35-,36+,37+,38-,39+,41+/m0/s1

> <INCHI_KEY>
PIMWBVGFXQUSRP-WKNAPIQKSA-N

> <FORMULA>
C41H75NO9

> <MOLECULAR_WEIGHT>
726.049

> <EXACT_MASS>
725.544182999

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
85.64331977843332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E)-N-[(2R,3S,4E,7S,9E)-7-ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enamide

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.741329426999999

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.558354571833817

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.000107153172689

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
205.99000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-N-[(2R,3S,4E,7S,9E)-7-ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020538 (Cordycerebroside B)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
    0.9357    7.9069   -5.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    6.8398   -6.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    6.0152   -5.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    5.3721   -4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    4.5440   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    3.4550   -4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    2.6123   -3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    3.4051   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    2.3842   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    3.0848   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    2.2992    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    1.5543    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    0.3168    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.4023    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -1.6733    0.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8732   -2.2698    1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.5224   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.8834   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.0298   -0.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.8123   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068   -3.1343   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -3.2622   -3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.5739   -4.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8275   -3.5371   -5.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.8818   -6.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -3.6535   -7.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -2.9881   -8.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -1.4667   -6.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3171   -0.5934   -5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -1.0929   -5.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020538 (Cordycerebroside B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.936   7.907  -5.628  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.187   6.840  -6.357  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.642   6.015  -5.389  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.265   5.372  -4.386  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.475   4.544  -3.380  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.230   3.455  -4.064  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.972   2.612  -3.048  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.946   3.405  -2.240  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.624   2.384  -1.264  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.591   3.085  -0.411  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.349   2.299   0.590  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.594   1.554   1.598  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.901   0.317   1.298  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.935  -0.402   0.189  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.138  -1.673   0.045  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.873  -2.270   1.263  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.959  -1.522  -0.817  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.121  -0.883  -1.902  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.672  -2.030  -0.535  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.440  -1.812  -1.484  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.707  -3.134  -2.097  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.619  -3.262  -3.092  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.319  -2.574  -4.246  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.828  -3.537  -5.204  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.278  -2.882  -6.269  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.489  -3.654  -7.579  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.067  -2.988  -8.647  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.660  -1.467  -6.466  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.317  -0.593  -5.937  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.037  -1.093  -5.997  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.972  -1.022  -7.009  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.534  -2.033  -4.903  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.462  -1.445  -4.095  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.546  -1.244  -0.643  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.695  -0.941  -1.291  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.981  -0.069   0.118  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.612   0.350   1.241  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.112   1.468   2.005  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.695   1.299   3.401  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.212   2.713   3.851  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.924   3.184   3.003  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.643   0.882   4.440  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.321  -0.395   4.346  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.055  -1.339   5.283  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.084  -1.053   6.374  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.733  -2.685   5.228  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.706  -3.789   5.093  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.398  -5.132   5.033  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.210  -5.394   6.286  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.889  -6.761   6.181  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.813  -6.841   5.011  0.00  0.00           C+0
HETATM   52  H   UNK     0       1.766   7.456  -5.049  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.333   8.617  -6.411  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.239   8.423  -4.946  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.850   6.139  -6.880  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.512   7.275  -7.115  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.189   5.286  -6.024  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.393   6.614  -4.864  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.746   6.206  -3.809  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.030   4.719  -4.849  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.282   4.129  -2.663  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.138   5.186  -2.738  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.483   2.778  -4.537  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.895   3.801  -4.859  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.202   2.180  -2.380  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.535   1.813  -3.583  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.450   4.139  -1.607  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.710   3.903  -2.848  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.766   1.975  -0.718  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.036   1.643  -1.958  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.996   3.856   0.199  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.294   3.734  -1.026  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.025   3.035   1.148  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.119   1.649   0.063  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.230   1.331   2.525  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.833   2.273   2.040  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.232  -0.115   2.103  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.593  -0.085  -0.607  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.843  -2.381  -0.482  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.782  -3.256   1.135  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.488  -2.555   0.330  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.143  -1.109  -2.247  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.286  -3.476  -2.535  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.888  -3.936  -1.310  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.441  -1.898  -4.162  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.843  -2.910  -6.119  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.599  -3.721  -7.778  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.099  -4.681  -7.517  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.479  -3.062  -9.482  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.644  -1.244  -7.574  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.189   0.316  -6.283  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.968  -0.088  -5.531  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.824  -0.182  -7.509  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.021  -2.872  -5.469  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.697  -0.561  -4.444  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.829  -1.967   0.189  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.537  -1.104  -0.808  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.093   0.464  -0.179  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.503  -0.188   1.510  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.216   1.908   1.452  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.870   2.316   1.889  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.270   0.703   3.478  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.008   2.687   4.937  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.062   3.422   3.729  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.452   2.307   2.589  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.586   3.799   2.132  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.591   3.800   3.667  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.374   1.738   4.595  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.069   0.908   5.420  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.056  -0.725   3.623  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.455  -0.281   7.057  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.893  -1.990   6.937  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.074  -0.775   5.952  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.296  -2.797   6.176  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.438  -2.753   4.402  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.040  -3.646   4.241  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.090  -3.803   6.024  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.691  -5.955   4.846  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.126  -5.085   4.185  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.615  -5.331   7.209  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.050  -4.672   6.380  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.072  -7.510   6.003  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.367  -6.993   7.131  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.510  -7.696   5.176  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.286  -6.981   4.048  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.450  -5.939   4.896  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14   77                                                  
CONECT   14   13   15   78                                                  
CONECT   15   14   16   17   79                                             
CONECT   16   15   80                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   81                                                  
CONECT   20   19   21   34   82                                             
CONECT   21   20   22   83   84                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   32   85                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   28   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   26   89                                                       
CONECT   28   25   29   30   90                                             
CONECT   29   28   91                                                       
CONECT   30   28   31   32   92                                             
CONECT   31   30   93                                                       
CONECT   32   30   33   23   94                                             
CONECT   33   32   95                                                       
CONECT   34   20   35   36   96                                             
CONECT   35   34   97                                                       
CONECT   36   34   37   98                                                  
CONECT   37   36   38   99                                                  
CONECT   38   37   39  100  101                                             
CONECT   39   38   40   42  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40  105  106  107                                             
CONECT   42   39   43  108  109                                             
CONECT   43   42   44  110                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  111  112  113                                             
CONECT   46   44   47  114  115                                             
CONECT   47   46   48  116  117                                             
CONECT   48   47   49  118  119                                             
CONECT   49   48   50  120  121                                             
CONECT   50   49   51  122  123                                             
CONECT   51   50  124  125  126                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  252    0
END
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3D PDB for NP0020538 (Cordycerebroside B)

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SMILES for NP0020538 (Cordycerebroside B)
[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])=C(/[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])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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 NP0020538 (Cordycerebroside B)
InChI=1S/C41H75NO9/c1-5-8-10-12-13-14-15-16-17-18-19-21-25-35(45)40(49)42-33(30-50-41-39(48)38(47)37(46)36(29-43)51-41)34(44)26-22-24-32(7-3)28-27-31(4)23-20-11-9-6-2/h21-22,25-27,32-39,41,43-48H,5-20,23-24,28-30H2,1-4H3,(H,42,49)/b25-21+,26-22+,31-27+/t32-,33+,34-,35-,36+,37+,38-,39+,41+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3E)-N-[(4E,9E)-7-Ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enimidateGenerator
Chemical FormulaC41H75NO9
Average Mass726.0490 Da
Monoisotopic Mass725.54418 Da
IUPAC Name(2S,3E)-N-[(2R,3S,4E,7S,9E)-7-ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enamide
Traditional Name(2S,3E)-N-[(2R,3S,4E,7S,9E)-7-ethyl-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,9-dien-2-yl]-2-hydroxyhexadec-3-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC\C=C\C(O)C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)\C=C\CC(CC)C\C=C(/C)CCCCCC
InChI Identifier
InChI=1S/C41H75NO9/c1-5-8-10-12-13-14-15-16-17-18-19-21-25-35(45)40(49)42-33(30-50-41-39(48)38(47)37(46)36(29-43)51-41)34(44)26-22-24-32(7-3)28-27-31(4)23-20-11-9-6-2/h21-22,25-27,32-39,41,43-48H,5-20,23-24,28-30H2,1-4H3,(H,42,49)/b25-21+,26-22+,31-27+/t32?,33?,34?,35?,36-,37-,38+,39-,41-/m1/s1
InChI KeyPIMWBVGFXQUSRP-WKNAPIQKSA-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
Cordyceps militarisNPAtlas
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
logP6.73ALOGPS
logP7.74ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity205.99 m³·mol⁻¹ChemAxon
Polarizability85.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027061  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683465  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sun J, Xu J, Wang S, Hou Z, Lu X, An L, Du P: A new cerebroside from cordyceps militaris with anti-PTP1B activity. Fitoterapia. 2019 Oct;138:104342. doi: 10.1016/j.fitote.2019.104342. Epub 2019 Aug 31. [PubMed:31479703  ]