NP-MRD: Showing NP-Card for Dichrysobactin (NP0010008)

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Record Information

Version

2.0

Created at

2021-01-05 19:40:18 UTC

Updated at

2021-07-15 17:04:52 UTC

NP-MRD ID

NP0010008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dichrysobactin

Provided By

NPAtlas

Description

Dichrysobactin is found in Dickeya chrysanthemi. Dichrysobactin was first documented in 2011 (PMID: 21545171). Based on a literature review very few articles have been published on Dichrysobactin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121303D          

 95 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121303D          

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M  END
> <DATABASE_ID>
NP0010008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)/t19-,20-,21+,22+/m1/s1

> <INCHI_KEY>
NQNOYRJMWKVMTO-CZYKHXBRSA-N

> <FORMULA>
C32H44N6O13

> <MOLECULAR_WEIGHT>
720.733

> <EXACT_MASS>
720.296635501

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43081486218937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-4.981246376316668

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.995185518176804

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.809968898761606

> <JCHEM_PKA_STRONGEST_BASIC>
10.483515755205936

> <JCHEM_POLAR_SURFACE_AREA>
333.19

> <JCHEM_REFRACTIVITY>
177.96120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    7.8633   -2.5809   -1.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -3.4805   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.5874   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -1.6538   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.6614   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    0.1587    0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9953    0.8388    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.6789    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -0.0815    2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.3270    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    2.1098    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    2.7500   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    2.5768    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    1.7988    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    1.6307    2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160    1.1487    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    0.3893    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.1813    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.3822    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.8193    1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    0.4442    2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1035    1.0252    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.8696    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.4767    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    2.0296    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.3423   -0.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7205    2.1572   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.6620   -2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.8847   -0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.8929   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.3440   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.1213    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1616    1.5384   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815    2.7695   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    2.9032   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7289    1.8352   -3.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1339    2.0561   -3.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -0.2532    0.8195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074   -1.3381   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -1.1674   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -2.6933    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -3.6915   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -5.0399   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -5.3374    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4416   -4.3885    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -4.7427    3.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   -3.0234    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2596   -2.0986    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.0650    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.7997    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.6848    2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809   -2.2036   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -2.9872   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -3.8564   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -4.2764   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -2.0652   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -3.1947   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -2.2363    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -1.0174   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    0.0538   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.1689   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -0.4587    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.4244   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    2.2395   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    3.3523   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7108    3.0703    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    1.0624    3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   -0.1407    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.1323    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    0.7967    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.1225    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.5916    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2617   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    3.1990   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.1876   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.1124   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    2.8548   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688    1.7816    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    0.6921   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871    1.4310   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711    3.6808   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2364    2.9744   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    2.7442   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    3.8914   -3.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.8187   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    1.9701   -4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3223    3.0933   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6919    1.6408   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493   -0.2276    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -3.4299   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547   -5.7591   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5668   -6.3881    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -4.0418    3.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195   -2.1182    3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.6948    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 21 49  1  0
 49 50  2  0
 49 51  1  0
 16 10  1  0
 47 41  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  1
  7 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 15 67  1  0
 17 68  1  0
 20 69  1  0
 21 70  1  1
 22 71  1  0
 22 72  1  0
 26 73  1  6
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  0
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  N   UNK     0       7.863  -2.581  -1.790  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.731  -3.481  -1.756  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.479  -2.587  -1.923  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.518  -1.654  -0.784  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.371  -0.661  -0.665  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.714   0.159   0.555  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.995   0.839   0.348  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.034   0.679   1.279  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.762  -0.082   2.275  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.314   1.327   1.119  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.535   2.110   0.004  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.759   2.750  -0.215  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.753   2.577   0.723  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.538   1.799   1.831  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.551   1.631   2.770  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.316   1.149   2.066  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.157   0.389   3.180  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.677   1.181   0.943  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.061   2.382   0.589  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.574   0.819   1.570  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.422   0.444   2.225  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.104   1.025   1.878  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.424   0.870   0.593  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.733   1.477   0.482  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.167   2.030   1.481  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.405   1.342  -0.838  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.720   2.157  -1.869  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.448   1.662  -2.187  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.774   1.885  -0.511  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.738   0.893  -0.136  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.261  -0.344  -0.171  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.085   1.121   0.269  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.162   1.538  -0.609  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.181   2.769  -1.401  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.314   2.903  -2.600  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.729   1.835  -3.650  0.00  0.00           C+0
HETATM   37  N   UNK     0      -8.134   2.056  -3.998  0.00  0.00           N+0
HETATM   38  N   UNK     0      -6.503  -0.253   0.820  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.507  -1.338  -0.035  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.201  -1.167  -1.270  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.832  -2.693   0.375  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.760  -3.692  -0.589  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.022  -5.040  -0.322  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.365  -5.337   0.985  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.442  -4.388   1.933  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.790  -4.743   3.233  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.173  -3.023   1.649  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.260  -2.099   2.641  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.345  -1.065   2.280  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.233  -1.800   1.798  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.253  -1.685   2.888  0.00  0.00           O+0
HETATM   52  H   UNK     0       8.081  -2.204  -0.836  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.686  -2.987  -2.286  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.665  -3.856  -0.691  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.787  -4.276  -2.504  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.687  -2.065  -2.905  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.594  -3.195  -2.048  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.508  -2.236   0.169  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.441  -1.017  -0.852  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.330   0.054  -1.519  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.396  -1.169  -0.594  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.832  -0.459   1.478  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.104   1.424  -0.490  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.740   2.240  -0.733  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.877   3.352  -1.102  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.711   3.070   0.571  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.369   1.062   3.573  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.462  -0.141   3.587  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.188   2.132   1.716  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.499   0.797   3.364  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.155   2.123   2.155  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.648   0.592   2.603  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.501   0.262  -1.057  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.575   3.199  -1.482  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.276   2.188  -2.836  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.226   2.112  -1.666  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.947   2.855  -0.551  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.069   1.782   1.225  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.358   0.692  -1.376  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.187   1.431  -0.037  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.971   3.681  -0.747  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.236   2.974  -1.750  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.273   2.744  -2.435  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.500   3.891  -3.123  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.603   0.819  -3.256  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.166   1.970  -4.577  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.322   3.093  -3.970  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.692   1.641  -3.218  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.749  -0.228   1.798  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.494  -3.430  -1.599  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.955  -5.759  -1.107  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.567  -6.388   1.190  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.845  -4.042   3.945  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.519  -2.118   3.574  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.183  -2.695   2.934  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   18   62                                             
CONECT    7    6    8   63                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   67                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   68                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   69                                                  
CONECT   21   20   22   49   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   76                                                       
CONECT   29   26   30   77                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   85   86                                             
CONECT   37   36   87   88                                                  
CONECT   38   32   39   89                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   90                                                  
CONECT   43   42   44   91                                                  
CONECT   44   43   45   92                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   93                                                       
CONECT   47   45   48   41                                                  
CONECT   48   47   94                                                       
CONECT   49   21   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   95                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   46                                                            
CONECT   94   48                                                            
CONECT   95   51                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
    7.8633   -2.5809   -1.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -3.4805   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.5874   -1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -1.6538   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.6614   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    0.1587    0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9953    0.8388    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.6789    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -0.0815    2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.3270    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    2.1098    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    2.7500   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    2.5768    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    1.7988    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    1.6307    2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160    1.1487    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    0.3893    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.1813    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.3822    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.8193    1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    0.4442    2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1035    1.0252    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.8696    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.4767    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    2.0296    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.3423   -0.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7205    2.1572   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.6620   -2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.8847   -0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.8929   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.3440   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.1213    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1616    1.5384   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815    2.7695   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    2.9032   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7289    1.8352   -3.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5025   -0.2532    0.8195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074   -1.3381   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -1.1674   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -2.6933    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -3.6915   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -5.0399   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -5.3374    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4416   -4.3885    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -4.7427    3.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   -3.0234    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2596   -2.0986    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.0650    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.7997    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.6848    2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809   -2.2036   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -2.9872   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -3.8564   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -4.2764   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -2.0652   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -3.1947   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -2.2363    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -1.0174   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    0.0538   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.1689   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -0.4587    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.4244   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    2.2395   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    3.3523   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7108    3.0703    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    1.0624    3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   -0.1407    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.1323    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    0.7967    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.1225    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5195   -2.1182    3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.6948    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
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  6 18  1  0
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 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-{[(2S)-2-{[(2R)-6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-hydroxypropanoyl]oxy}propanoate	Generator

Chemical Formula

C₃₂H₄₄N₆O₁₃

Average Mass

720.7330 Da

Monoisotopic Mass

720.29664 Da

IUPAC Name

(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoyl]oxy}propanoic acid

Traditional Name

(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

NCCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)/t19-,20-,21+,22+/m1/s1

InChI Key

NQNOYRJMWKVMTO-CZYKHXBRSA-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
Dickeya chrysanthemi	NPAtlas	21545171

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	-1.2	ALOGPS
logP	-5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.19 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	177.96 m³·mol⁻¹	ChemAxon
Polarizability	73.43 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

NPA009580

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sandy M, Butler A: Chrysobactin siderophores produced by Dickeya chrysanthemi EC16. J Nat Prod. 2011 May 27;74(5):1207-12. doi: 10.1021/np200126z. Epub 2011 May 5. [PubMed:21545171 ]

Showing NP-Card for Dichrysobactin (NP0010008)

MOL for NP0010008 (Dichrysobactin)

3D MOL for NP0010008 (Dichrysobactin)

3D SDF for NP0010008 (Dichrysobactin)

3D-SDF for NP0010008 (Dichrysobactin)

PDB for NP0010008 (Dichrysobactin)

3D PDB for NP0010008 (Dichrysobactin)

SMILES for NP0010008 (Dichrysobactin)

INCHI for NP0010008 (Dichrysobactin)

Structure for NP0010008 (Dichrysobactin)

3D Structure for NP0010008 (Dichrysobactin)