NP-MRD: Showing NP-Card for Cystomanamide B (NP0012729)

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Record Information

Version

2.0

Created at

2021-01-05 22:02:00 UTC

Updated at

2021-07-15 17:12:33 UTC

NP-MRD ID

NP0012729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystomanamide B

Provided By

NPAtlas

Description

Cystomanamide B is found in Cystobacter and Cystobacter fuscus. Cystomanamide B was first documented in 2014 (PMID: 24735013). Based on a literature review very few articles have been published on Cystomanamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

118119  0  0  0  0            999 V2000
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M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

118119  0  0  0  0            999 V2000
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    9.6229   -2.2146    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552    0.3400   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8458    0.3194    5.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4899    3.4222   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012729

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N7O14/c1-21(2)9-5-3-8-12-24(41)18-30(51)44-26(19-29(42)50)36(55)46-31(34(53)35(43)54)38(57)47-32(33(52)23-10-6-4-7-11-23)40(60)61-20-28(49)37(56)45-27(39(58)59)17-22-13-15-25(48)16-14-22/h4,6-7,10-11,13-16,21,24,26-28,31-34,48-49,52-53H,3,5,8-9,12,17-20,41H2,1-2H3,(H2,42,50)(H2,43,54)(H,44,51)(H,45,56)(H,46,55)(H,47,57)(H,58,59)/t24-,26-,27-,28-,31+,32-,33+,34-/m1/s1

> <INCHI_KEY>
XVVKSDYJVOKNQB-YUSBRPJASA-N

> <FORMULA>
C40H57N7O14

> <MOLECULAR_WEIGHT>
859.931

> <EXACT_MASS>
859.396349543

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7270898099055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-3-{[(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoyl]oxy}-2-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.247686543429605

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.730002625708542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0504854137995716

> <JCHEM_PKA_STRONGEST_BASIC>
9.124309349002033

> <JCHEM_POLAR_SURFACE_AREA>
373.12

> <JCHEM_REFRACTIVITY>
212.75989999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-3-{[(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoyl]oxy}-2-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   13.4609   -1.9605   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -0.9873    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8385    0.4012   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342   -1.4046    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952   -1.7227    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939   -0.6164   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -0.8623   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -0.9577   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108   -1.8302   -0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3360   -1.5885    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -1.7619   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -0.4775    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.5891    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.3863    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.9303    1.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7782    0.8917    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    0.6313    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.4643    4.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    0.5255    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.2181    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.3993    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    2.3856    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    2.8979   -0.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0949    1.8054   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.7752   -1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6046    1.2309   -0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9591    0.4886    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5928   -1.7135    2.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1022   -2.3697    3.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524   -2.0617    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5109   -2.6954    0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -3.0246   -0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1366   -1.8950   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1217   -1.7207    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8960   -0.8991    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8339   -0.7326    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   -1.4317    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9815   -1.2816    3.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2934   -2.2703    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3211   -2.3863    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -4.2886   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586   -5.0369    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5584   -4.6828   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    1.9621   -0.8843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1773    2.9745    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    2.4150   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    1.6037   -3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.9417   -4.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    3.1292   -5.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    3.9561   -4.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    3.5795   -2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    3.9052   -1.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7462    4.9983   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    3.3807   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    3.8915   -3.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    2.4258   -3.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      13.461  -1.960  -0.521  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.829  -0.987   0.416  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.838   0.401  -0.097  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.534  -1.405   0.990  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.395  -1.723   0.098  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.894  -0.616  -0.772  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.728  -0.862  -1.630  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.349  -0.958  -1.179  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.811  -1.830  -0.165  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.336  -1.589   1.173  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.310  -1.762  -0.042  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.735  -0.478   0.308  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.340   0.589   0.148  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.401  -0.386   0.879  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.909   0.930   1.234  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.778   0.892   2.783  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.996   0.631   3.518  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.982   0.464   4.956  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.127   0.526   3.001  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.508   1.218   0.795  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.624   0.399   1.063  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.175   2.386   0.104  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.075   2.898  -0.318  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.095   1.805  -0.666  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.710   0.775  -1.245  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.430   1.991  -0.322  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.605   1.231  -0.475  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.959   0.489   0.820  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.088  -0.090   1.492  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.270   0.463   1.244  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.771  -0.177   2.392  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.593  -1.714   2.188  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.102  -2.370   3.278  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.252  -2.062   0.898  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.719  -1.799  -0.210  0.00  0.00           O+0
HETATM   36  N   UNK     0      -7.511  -2.695   0.909  0.00  0.00           N+0
HETATM   37  C   UNK     0      -8.173  -3.025  -0.313  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.137  -1.895  -0.720  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.122  -1.721   0.361  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.896  -0.899   1.432  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.834  -0.733   2.442  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.021  -1.432   2.326  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.982  -1.282   3.328  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.293  -2.270   1.265  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.321  -2.386   0.308  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.895  -4.289  -0.272  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.959  -5.037   0.733  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.558  -4.683  -1.441  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.844   1.962  -0.884  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.177   2.974   0.027  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.859   2.415  -2.284  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.471   1.604  -3.245  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.541   1.942  -4.575  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.992   3.129  -5.029  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.373   3.956  -4.078  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.329   3.579  -2.774  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.046   3.905  -1.403  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.746   4.998  -0.965  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.414   3.381  -2.686  0.00  0.00           C+0
HETATM   60  N   UNK     0       1.532   3.892  -3.354  0.00  0.00           N+0
HETATM   61  O   UNK     0      -0.225   2.426  -3.220  0.00  0.00           O+0
HETATM   62  H   UNK     0      12.955  -2.963  -0.437  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.519  -2.123  -0.231  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.437  -1.616  -1.577  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.577  -0.959   1.319  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.959   1.011   0.155  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.736   0.990   0.305  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.939   0.399  -1.222  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.161  -0.669   1.764  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.726  -2.330   1.621  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.731  -2.543  -0.661  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.623  -2.215   0.682  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.755   0.340  -0.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.767  -0.332  -1.436  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.024  -1.720  -2.330  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.732   0.004  -2.403  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.741  -1.183  -2.151  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.997   0.128  -1.013  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.022  -2.911  -0.444  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.308  -0.567   1.370  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.918  -2.168   1.899  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.870  -2.038  -1.061  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.969  -2.555   0.675  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.811  -1.204   1.020  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.634   1.687   1.015  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.252   1.829   3.104  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.071   0.031   3.015  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.064   0.502   5.423  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.846   0.319   5.489  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.023   3.006  -0.158  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.558   3.345   0.603  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.615   2.947   0.199  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.360   0.363  -1.158  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.182   0.029   3.307  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.846   0.007   2.508  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.524  -1.887   2.096  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.277  -3.337   3.100  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.958  -2.920   1.817  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.427  -3.022  -1.162  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.549  -0.928  -0.811  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.614  -2.100  -1.681  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.973  -0.364   1.505  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.703  -0.113   3.296  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.679  -0.537   3.218  0.00  0.00           H+0
HETATM  105  H   UNK     0     -13.208  -2.829   1.153  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.555  -3.051  -0.534  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.357  -5.279  -1.460  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.747   1.260  -0.801  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.898   2.764   0.634  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.934   0.642  -2.973  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.025   1.289  -5.290  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.037   3.406  -6.065  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.951   4.884  -4.433  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.840   4.247  -2.054  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.048   4.373  -1.572  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.282   5.329  -1.753  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.490   3.422  -3.308  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.399   4.770  -3.920  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   77   78                                             
CONECT    9    8   10   11   79                                             
CONECT   10    9   80   81                                                  
CONECT   11    9   12   82   83                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   84                                                  
CONECT   15   14   16   20   85                                             
CONECT   16   15   17   86   87                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   88   89                                                  
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   90                                                  
CONECT   23   22   24   57   91                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   92                                                  
CONECT   27   26   28   49   93                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   94   95                                             
CONECT   32   31   33   34   96                                             
CONECT   33   32   97                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   98                                                  
CONECT   37   36   38   46   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42  103                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  104                                                       
CONECT   44   42   45  105                                                  
CONECT   45   44   39  106                                                  
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46  107                                                       
CONECT   49   27   50   51  108                                             
CONECT   50   49  109                                                       
CONECT   51   49   52   56                                                  
CONECT   52   51   53  110                                                  
CONECT   53   52   54  111                                                  
CONECT   54   53   55  112                                                  
CONECT   55   54   56  113                                                  
CONECT   56   55   51  114                                                  
CONECT   57   23   58   59  115                                             
CONECT   58   57  116                                                       
CONECT   59   57   60   61                                                  
CONECT   60   59  117  118                                                  
CONECT   61   59                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   16                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   60                                                            
CONECT  118   60                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  238    0
END

RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
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 58116  1  0
 60117  1  0
 60118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2R)-3-{[(2R,3S)-2-{[(2S,3R)-2-{[(2R)-2-{[(3R)-3-amino-1-hydroxy-9-methyldecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxy-3-phenylpropanoyl]oxy}-1,2-dihydroxypropylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₀H₅₇N₇O₁₄

Average Mass

859.9310 Da

Monoisotopic Mass

859.39635 Da

IUPAC Name

(2R)-2-[(2R)-3-{[(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoyl]oxy}-2-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC[C@@H](N)CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C1=CC=CC=C1)C(=O)OC[C@@H](O)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C40H57N7O14/c1-21(2)9-5-3-8-12-24(41)18-30(51)44-26(19-29(42)50)36(55)46-31(34(53)35(43)54)38(57)47-32(33(52)23-10-6-4-7-11-23)40(60)61-20-28(49)37(56)45-27(39(58)59)17-22-13-15-25(48)16-14-22/h4,6-7,10-11,13-16,21,24,26-28,31-34,48-49,52-53H,3,5,8-9,12,17-20,41H2,1-2H3,(H2,42,50)(H2,43,54)(H,44,51)(H,45,56)(H,46,55)(H,47,57)(H,58,59)/t24-,26-,27-,28-,31+,32-,33+,34-/m1/s1

InChI Key

XVVKSDYJVOKNQB-YUSBRPJASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystobacter	NPAtlas	24735013
Cystobacter fuscus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	373.12 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	212.76 m³·mol⁻¹	ChemAxon
Polarizability	88.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009617

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102129780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Etzbach L, Plaza A, Garcia R, Baumann S, Muller R: Cystomanamides: structure and biosynthetic pathway of a family of glycosylated lipopeptides from myxobacteria. Org Lett. 2014 May 2;16(9):2414-7. doi: 10.1021/ol500779s. Epub 2014 Apr 15. [PubMed:24735013 ]

Showing NP-Card for Cystomanamide B (NP0012729)

MOL for NP0012729 (Cystomanamide B)

3D MOL for NP0012729 (Cystomanamide B)

3D SDF for NP0012729 (Cystomanamide B)

3D-SDF for NP0012729 (Cystomanamide B)

PDB for NP0012729 (Cystomanamide B)

3D PDB for NP0012729 (Cystomanamide B)

SMILES for NP0012729 (Cystomanamide B)

INCHI for NP0012729 (Cystomanamide B)

Structure for NP0012729 (Cystomanamide B)

3D Structure for NP0012729 (Cystomanamide B)