Np mrd loader

Showing NP-Card for Flavicerebroside B (NP0005640)

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Record Information
Version2.0
Created at2020-12-09 02:50:21 UTC
Updated at2021-07-15 16:52:34 UTC
NP-MRD IDNP0005640
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlavicerebroside B
Provided ByNPAtlasNPAtlas Logo
Description Flavicerebroside B is found in Aspergillus flavipes. Based on a literature review very few articles have been published on (2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadec-3-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005640 (Flavicerebroside B)


  Mrv1652307012118033D          

132132  0  0  0  0            999 V2000
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    4.0698    1.6908   -5.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    1.0212   -6.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1305   -0.3468   -6.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005640 (Flavicerebroside B)

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
   -5.0599   -5.7014    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -5.1417    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -5.9129   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005640 (Flavicerebroside B)


  Mrv1652307012118033D          

132132  0  0  0  0            999 V2000
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    4.9303    1.8291   -7.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2890    2.0356   -7.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    3.1972   -7.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1613    3.6554   -8.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    3.1877   -6.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9869    2.7921   -7.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    3.6895   -2.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8076    4.8437   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    2.5335   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    2.6250   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    1.5833    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8807    1.9769    1.6729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658    0.8236    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    0.1303    2.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    0.5680    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -1.0121    3.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9839   -0.8031    4.9873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9433   -1.9751    5.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6057   -2.2193    6.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0611   -1.0913    7.3509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006   -0.7173    8.5258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3308    0.4384    9.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9645    0.1701    9.8786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5381    1.4107   10.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -6.1203    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259   -4.8488    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -6.4062    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -5.2550    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -4.0851    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -7.0020   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -5.7163   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -4.3826   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -5.9992   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -4.9906    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -6.6090   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -5.6659   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -4.0288   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -4.5461   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -6.1732   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -5.2379   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.5862   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -5.6591   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -4.2536   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -3.7732   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -4.1913    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -2.3261   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.0047   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -1.3601    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.8149    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.4092   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.0289    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.6315    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    1.0650    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    2.2772    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    3.2535    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    4.8027    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    6.3802   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.7555   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    4.7993   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687    3.0759   -4.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    1.7648   -3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.5406   -5.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.8033   -5.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.1708   -6.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -0.9614   -5.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -1.2028   -7.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    1.2126   -8.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    2.5388   -7.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    3.9136   -6.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    2.9529   -9.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    4.2356   -6.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.8384   -7.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0380    1.2404    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8368    2.1702    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5074    1.6379   10.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53132  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005640

> <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])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([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])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/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38-,39-,40+,41+,43+/m0/s1

> <INCHI_KEY>
QSPMXWIFLDIBGD-QVCLNRSTSA-N

> <FORMULA>
C43H79NO9

> <MOLECULAR_WEIGHT>
754.103

> <EXACT_MASS>
753.575483128

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
89.86989874482119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
8.788016325666671

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.566853804054933

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00638886600477

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
215.24440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005640 (Flavicerebroside B)

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
   -5.0599   -5.7014    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -5.1417    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -5.9129   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -5.4369   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -5.5395   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -5.0552   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.1268   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -4.6081   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005640 (Flavicerebroside B)

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      -5.060  -5.701   1.654  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.907  -5.142   0.846  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.800  -5.913  -0.452  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.702  -5.437  -1.339  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.322  -5.540  -0.708  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.269  -5.055  -1.646  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.143  -5.127  -1.107  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.047  -4.608  -2.177  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.494  -4.585  -1.891  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.925  -3.758  -0.728  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.465  -2.335  -0.929  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.942  -1.396   0.158  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.413  -0.017  -0.019  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.939   0.987   0.984  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.242   2.259   0.698  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.865   3.345   0.296  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.193   4.619   0.008  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.062   5.686   0.211  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.436   4.703  -1.248  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.492   5.800  -1.904  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.652   3.674  -1.778  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.867   3.740  -2.984  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.225   2.836  -4.086  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.515   3.114  -4.523  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.887   2.280  -5.584  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.070   1.691  -5.268  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.730   1.021  -6.258  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.130  -0.347  -6.543  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.837  -0.990  -7.566  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.930   1.829  -7.503  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.289   2.036  -7.786  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.301   3.197  -7.444  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.161   3.655  -8.757  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.946   3.188  -6.819  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.987   2.792  -7.776  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.599   3.689  -2.594  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.808   4.844  -1.803  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.885   2.534  -1.708  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.659   2.625  -0.417  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.887   1.583   0.577  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.881   1.977   1.673  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.966   0.824   2.599  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.064   0.130   2.873  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.319   0.568   2.173  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.050  -1.012   3.826  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.984  -0.803   4.987  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.943  -1.975   5.933  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.606  -2.219   6.531  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.061  -1.091   7.351  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.901  -0.717   8.526  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.331   0.438   9.319  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.965   0.170   9.879  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.538   1.411  10.645  0.00  0.00           C+0
HETATM   54  H   UNK     0      -5.877  -6.120   1.013  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.526  -4.849   2.194  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.719  -6.406   2.425  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.997  -5.255   1.472  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.142  -4.085   0.612  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.735  -7.002  -0.224  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.761  -5.716  -1.014  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.931  -4.383  -1.633  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.633  -5.999  -2.291  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.248  -4.991   0.244  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.151  -6.609  -0.465  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.255  -5.666  -2.593  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.517  -4.029  -1.956  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.198  -4.546  -0.171  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.421  -6.173  -0.886  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.869  -5.238  -3.082  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.672  -3.586  -2.485  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.841  -5.659  -1.784  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.011  -4.254  -2.843  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.033  -3.773  -0.659  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.458  -4.191   0.182  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.387  -2.326  -1.064  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.923  -2.005  -1.901  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.047  -1.360   0.181  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.564  -1.815   1.120  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.632   0.409  -1.022  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.289   0.029   0.066  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.568   0.632   1.991  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.042   1.065   0.975  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.178   2.277   0.859  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.955   3.253   0.181  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.385   4.803   0.821  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.999   6.380  -0.491  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.619   2.756  -1.284  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.017   4.799  -3.366  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.569   3.076  -4.979  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.056   1.765  -3.914  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.078   1.541  -5.808  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.763   0.803  -5.850  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.109  -0.171  -6.934  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.168  -0.961  -5.647  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.761  -1.203  -7.308  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.546   1.213  -8.347  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.684   2.539  -7.019  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.009   3.914  -6.946  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.048   2.953  -9.418  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.675   4.236  -6.577  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.777   1.838  -7.644  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.302   3.702  -3.421  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.752   4.913  -1.520  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.274   1.629  -2.120  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.258   3.584  -0.040  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.329   0.653   0.135  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.038   1.240   1.106  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.535   2.900   2.198  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.837   2.170   1.149  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.067   0.462   3.139  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.172  -0.043   2.537  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.250   0.392   1.094  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.563   1.623   2.425  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.018  -1.194   4.113  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.455  -1.897   3.258  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.739   0.171   5.495  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.994  -0.652   4.551  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.222  -2.866   5.330  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.756  -1.910   6.706  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.687  -3.105   7.209  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.912  -2.544   5.731  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.040  -1.325   7.727  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.949  -0.206   6.697  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.926  -1.574   9.269  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.944  -0.490   8.326  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.297   1.373   8.719  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.028   0.649  10.166  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.241   0.056   9.043  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.959  -0.675  10.572  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.157   2.294  10.319  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.742   1.291  11.742  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.507   1.638  10.450  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   75   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   83                                                  
CONECT   16   15   17   84                                                  
CONECT   17   16   18   19   85                                             
CONECT   18   17   86                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   87                                                  
CONECT   22   21   23   36   88                                             
CONECT   23   22   24   89   90                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   34   91                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   30   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   95                                                       
CONECT   30   27   31   32   96                                             
CONECT   31   30   97                                                       
CONECT   32   30   33   34   98                                             
CONECT   33   32   99                                                       
CONECT   34   32   35   25  100                                             
CONECT   35   34  101                                                       
CONECT   36   22   37   38  102                                             
CONECT   37   36  103                                                       
CONECT   38   36   39  104                                                  
CONECT   39   38   40  105                                                  
CONECT   40   39   41  106  107                                             
CONECT   41   40   42  108  109                                             
CONECT   42   41   43  110                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43  111  112  113                                             
CONECT   45   43   46  114  115                                             
CONECT   46   45   47  116  117                                             
CONECT   47   46   48  118  119                                             
CONECT   48   47   49  120  121                                             
CONECT   49   48   50  122  123                                             
CONECT   50   49   51  124  125                                             
CONECT   51   50   52  126  127                                             
CONECT   52   51   53  128  129                                             
CONECT   53   52  130  131  132                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   25                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   53                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  264    0
END
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3D PDB for NP0005640 (Flavicerebroside B)

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SMILES for NP0005640 (Flavicerebroside 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])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([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])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 NP0005640 (Flavicerebroside B)
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38-,39-,40+,41+,43+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3E)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadec-3-enimidateGenerator
(2S,2'r,3R,3'e,4E,8E)-N-2'-Hydroxy-3'-octadecenoyl-1-O-beta-galactopyranosyl-9-methyl-4,8-sphingadienineMeSH
Chemical FormulaC43H79NO9
Average Mass754.1030 Da
Monoisotopic Mass753.57548 Da
IUPAC Name(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadec-3-enamide
Traditional Name(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadec-3-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)C(O)C1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCC
InChI Identifier
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38?,39-,40?,41?,43+/m0/s1
InChI KeyQSPMXWIFLDIBGD-QVCLNRSTSA-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
Aspergillus flavipesNPAtlas
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
logP7.4ALOGPS
logP8.79ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity215.24 m³·mol⁻¹ChemAxon
Polarizability89.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA014054  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10480608  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21778037  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References