NP-MRD: Showing NP-Card for Mixirin B (NP0005457)

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Record Information

Version

2.0

Created at

2020-12-09 02:41:21 UTC

Updated at

2021-07-15 16:52:03 UTC

NP-MRD ID

NP0005457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mixirin B

Provided By

NPAtlas

Description

3-[(7S,10R,13S,16S,19S,22S,27aR)-1,5,8,11,14,17,20-heptahydroxy-7,13,22-tris[(C-hydroxycarbonimidoyl)methyl]-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Mixirin B is found in Bacillus and Bacillus sp.. Based on a literature review very few articles have been published on 3-[(7S,10R,13S,16S,19S,22S,27aR)-1,5,8,11,14,17,20-heptahydroxy-7,13,22-tris[(C-hydroxycarbonimidoyl)methyl]-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

139141  0  0  0  0            999 V2000
   10.0019   -1.2650   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -2.5299   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7049   -2.9696    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8942   -2.0943    1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5736   -1.5999    0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5404   -0.6813   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1111   -0.2783   -0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4808    0.4302    0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0751    0.9245    0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1472   -0.2028   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1835   -0.5412    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.2656    1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.7256    0.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -2.9410    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6454   -4.1773    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0920   -5.3758    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -6.6733    0.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -5.2449   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -3.0805   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -2.4881   -2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -3.7651   -1.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -3.6035   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0406   -4.8514   -1.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5255   -6.0994   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -6.9224   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -8.1208   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -8.5036    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -9.7066    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -7.6855    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -6.5125    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.4279   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -2.5067   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -1.2748   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -1.0971   -0.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2432   -2.3654    0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4071   -2.2029    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0971   -3.3832    1.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.1210    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.1960    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -0.6765    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    1.2013    0.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469    1.8186    0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6095    2.4053    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8595    3.0455    0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7809    4.2507    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7834    4.5808   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309    5.0666    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    2.7694   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    2.7994   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    3.6540   -1.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    3.4477   -0.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3494    3.9127   -2.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    5.2428   -2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    4.1966    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    5.0272    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    4.1210    0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    4.2861    0.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2027    5.7464   -0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0767    6.5928    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    8.0037    1.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    6.0684    2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.9871    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    3.3525    2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    4.3064    1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    5.0365    2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8925    6.0849    1.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0350    5.3478   -0.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311    3.9854    0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9655    3.2853   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8972   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    1.8822   -1.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -0.3682   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -1.3077   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313   -1.2579   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9910   -3.3331   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -2.5181   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -3.9520    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -3.2375    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -2.6035    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328   -1.1906    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -1.0900    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -2.4518    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    0.2742   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -0.9567   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.3746   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -1.2459   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.2619    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -0.3348    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.4216    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    0.1373   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -1.0875   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.7099    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -2.8439   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -4.1154    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -4.3005    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -7.5042    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -6.8147    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -4.4713   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -3.5033   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -4.7198   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -4.9442   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -6.7217   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -8.7640   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -9.6591    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4639   -3.0259    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -2.9467   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -4.1621    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

139141  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118023D          

139141  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([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])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N12O14/c1-2-3-4-5-6-7-9-25-19-38(64)51-29(20-35(47)61)41(67)53-28(18-24-11-13-26(59)14-12-24)40(66)54-30(21-36(48)62)42(68)52-27(15-16-34(46)60)39(65)56-32(23-58)43(69)55-31(22-37(49)63)45(71)57-17-8-10-33(57)44(70)50-25/h11-14,25,27-33,58-59H,2-10,15-23H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H2,49,63)(H,50,70)(H,51,64)(H,52,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)/t25-,27+,28-,29+,30+,31+,32+,33-/m1/s1

> <INCHI_KEY>
KPNOFTRLFQRDDJ-SPEXPSQKSA-N

> <FORMULA>
C45H68N12O14

> <MOLECULAR_WEIGHT>
1001.109

> <EXACT_MASS>
1000.497794918

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
102.23109899990426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-5.9452343076666665

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.301841398637066

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495790918180594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84439952931207

> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999999

> <JCHEM_REFRACTIVITY>
247.15160000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

139141  0  0  0  0  0  0  0  0999 V2000
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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      10.002  -1.265  -0.890  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.189  -2.530  -0.917  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.705  -2.970   0.416  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.894  -2.094   1.262  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -1.600   0.793  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.540  -0.681  -0.368  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.111  -0.278  -0.754  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.481   0.430   0.404  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.075   0.925   0.069  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.147  -0.203  -0.296  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.184  -0.541   0.784  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.091   0.266   1.765  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.405  -1.726   0.704  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.814  -2.941   0.034  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.645  -4.177   0.903  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.092  -5.376   0.133  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.088  -6.673   0.697  0.00  0.00           N+0
HETATM   18  O   UNK     0       1.489  -5.245  -1.057  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.244  -3.080  -1.318  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.918  -2.488  -2.245  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.918  -3.765  -1.713  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.259  -3.603  -1.188  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.041  -4.851  -1.541  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.526  -6.099  -1.004  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.686  -6.922  -1.712  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.211  -8.121  -1.163  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.571  -8.504   0.093  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.096  -9.707   0.648  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.417  -7.686   0.820  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.875  -6.513   0.269  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.896  -2.428  -1.837  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.958  -2.507  -3.119  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.421  -1.275  -1.256  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.569  -1.097  -0.394  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.243  -2.365   0.021  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.407  -2.203   0.899  0.00  0.00           C+0
HETATM   37  N   UNK     0      -7.097  -3.383   1.293  0.00  0.00           N+0
HETATM   38  O   UNK     0      -6.853  -1.121   1.335  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.293  -0.196   0.751  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.780  -0.677   1.823  0.00  0.00           O+0
HETATM   41  N   UNK     0      -4.552   1.201   0.777  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.747   1.819   0.196  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.609   2.405   1.273  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.859   3.046   0.818  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.781   4.251   0.011  0.00  0.00           C+0
HETATM   46  N   UNK     0      -8.783   4.581  -0.968  0.00  0.00           N+0
HETATM   47  O   UNK     0      -6.831   5.067   0.137  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.464   2.769  -0.872  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.341   2.799  -1.832  0.00  0.00           O+0
HETATM   50  N   UNK     0      -4.406   3.654  -1.037  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.985   3.448  -0.827  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.349   3.913  -2.138  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.620   5.243  -2.417  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.502   4.197   0.351  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.358   5.027   0.848  0.00  0.00           O+0
HETATM   56  N   UNK     0      -1.261   4.121   0.988  0.00  0.00           N+0
HETATM   57  C   UNK     0       0.051   4.286   0.363  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.203   5.746  -0.091  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.077   6.593   1.136  0.00  0.00           C+0
HETATM   60  N   UNK     0       0.140   8.004   1.064  0.00  0.00           N+0
HETATM   61  O   UNK     0      -0.089   6.068   2.260  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.105   3.987   1.366  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.739   3.353   2.429  0.00  0.00           O+0
HETATM   64  N   UNK     0       2.467   4.306   1.315  0.00  0.00           N+0
HETATM   65  C   UNK     0       3.338   5.037   2.277  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.893   6.085   1.301  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.035   5.348  -0.014  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.431   3.985   0.287  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.966   3.285  -0.882  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.425   3.897  -1.832  0.00  0.00           O+0
HETATM   71  N   UNK     0       3.102   1.882  -1.004  0.00  0.00           N+0
HETATM   72  H   UNK     0       9.368  -0.368  -0.853  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.725  -1.308  -0.048  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.631  -1.258  -1.820  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.991  -3.333  -1.227  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.451  -2.518  -1.703  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.132  -3.952   0.273  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.634  -3.237   1.035  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.681  -2.603   2.274  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.533  -1.191   1.611  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.039  -1.090   1.664  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.878  -2.452   0.550  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.076   0.274  -0.003  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.086  -0.957  -1.262  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.236   0.375  -1.643  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.625  -1.246  -1.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.141   1.262   0.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.374  -0.335   1.236  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.682   1.422   0.972  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.499   0.137  -1.162  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.661  -1.087  -0.670  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.534  -1.710   1.167  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.954  -2.844  -0.030  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.289  -4.115   1.809  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.416  -4.301   1.165  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.331  -7.504   0.128  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.836  -6.815   1.712  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.813  -4.471  -2.493  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.247  -3.503  -0.079  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.072  -4.720  -1.132  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.115  -4.944  -2.660  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.350  -6.722  -2.705  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.540  -8.764  -1.745  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.233  -9.659   1.165  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.707  -7.999   1.836  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.537  -5.890   0.859  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.927  -0.336  -1.470  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.369  -0.539  -0.987  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.464  -3.026   0.478  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.618  -2.947  -0.872  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.681  -4.162   1.835  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.113  -3.431   0.989  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.882   1.859   1.236  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.382   1.008  -0.266  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.966   3.101   1.878  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.870   1.540   1.964  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.509   2.320   0.234  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.523   3.265   1.718  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.692   4.053  -0.995  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.644   5.327  -1.656  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.628   4.649  -1.372  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.789   2.362  -0.796  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.329   3.587  -2.285  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.946   3.341  -2.920  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.830   5.775  -1.610  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.255   3.925   2.046  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.122   3.568  -0.449  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.554   6.022  -0.823  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.217   5.905  -0.469  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.029   8.466   0.154  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.348   8.591   1.890  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.129   4.305   2.530  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.808   5.466   3.111  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.089   6.854   1.151  0.00  0.00           H+0
HETATM  135  H   UNK     0       4.830   6.514   1.661  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.551   5.825  -0.863  0.00  0.00           H+0
HETATM  137  H   UNK     0       5.121   5.213  -0.230  0.00  0.00           H+0
HETATM  138  H   UNK     0       4.250   3.443   0.839  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.240   1.452  -1.975  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5   79   80                                             
CONECT    5    4    6   81   82                                             
CONECT    6    5    7   83   84                                             
CONECT    7    6    8   85   86                                             
CONECT    8    7    9   87   88                                             
CONECT    9    8   10   71   89                                             
CONECT   10    9   11   90   91                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   92                                                  
CONECT   14   13   15   19   93                                             
CONECT   15   14   16   94   95                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   96   97                                                  
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   98                                                  
CONECT   22   21   23   31   99                                             
CONECT   23   22   24  100  101                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26  102                                                  
CONECT   26   25   27  103                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27  104                                                       
CONECT   29   27   30  105                                                  
CONECT   30   29   24  106                                                  
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  107                                                  
CONECT   34   33   35   39  108                                             
CONECT   35   34   36  109  110                                             
CONECT   36   35   37   38                                                  
CONECT   37   36  111  112                                                  
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  113                                                  
CONECT   42   41   43   48  114                                             
CONECT   43   42   44  115  116                                             
CONECT   44   43   45  117  118                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  119  120                                                  
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  121                                                  
CONECT   51   50   52   54  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52  125                                                       
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  126                                                  
CONECT   57   56   58   62  127                                             
CONECT   58   57   59  128  129                                             
CONECT   59   58   60   61                                                  
CONECT   60   59  130  131                                                  
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66  132  133                                             
CONECT   66   65   67  134  135                                             
CONECT   67   66   68  136  137                                             
CONECT   68   67   69   64  138                                             
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69    9  139                                                  
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    5                                                            
CONECT   83    6                                                            
CONECT   84    6                                                            
CONECT   85    7                                                            
CONECT   86    7                                                            
CONECT   87    8                                                            
CONECT   88    8                                                            
CONECT   89    9                                                            
CONECT   90   10                                                            
CONECT   91   10                                                            
CONECT   92   13                                                            
CONECT   93   14                                                            
CONECT   94   15                                                            
CONECT   95   15                                                            
CONECT   96   17                                                            
CONECT   97   17                                                            
CONECT   98   21                                                            
CONECT   99   22                                                            
CONECT  100   23                                                            
CONECT  101   23                                                            
CONECT  102   25                                                            
CONECT  103   26                                                            
CONECT  104   28                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   68                                                            
CONECT  139   71                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  282    0
END

RDKit          3D

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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(7S,10R,13S,16S,19S,22S,27AR)-1,5,8,11,14,17,20-heptahydroxy-7,13,22-tris[(C-hydroxycarbonimidoyl)methyl]-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanimidate	Generator

Chemical Formula

C₄₅H₆₈N₁₂O₁₄

Average Mass

1001.1090 Da

Monoisotopic Mass

1000.49779 Da

IUPAC Name

3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

Traditional Name

3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-octyl-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1

InChI Identifier

InChI=1S/C45H68N12O14/c1-2-3-4-5-6-7-9-25-19-38(64)51-29(20-35(47)61)41(67)53-28(18-24-11-13-26(59)14-12-24)40(66)54-30(21-36(48)62)42(68)52-27(15-16-34(46)60)39(65)56-32(23-58)43(69)55-31(22-37(49)63)45(71)57-17-8-10-33(57)44(70)50-25/h11-14,25,27-33,58-59H,2-10,15-23H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H2,49,63)(H,50,70)(H,51,64)(H,52,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)/t25?,27-,28+,29-,30-,31-,32-,33+/m0/s1

InChI Key

KPNOFTRLFQRDDJ-SPEXPSQKSA-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
Bacillus	NPAtlas	15305011
Bacillus sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-5.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	436.83 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	247.15 m³·mol⁻¹	ChemAxon
Polarizability	102.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000359

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mixirin B (NP0005457)

MOL for NP0005457 (Mixirin B)

3D MOL for NP0005457 (Mixirin B)

3D SDF for NP0005457 (Mixirin B)

3D-SDF for NP0005457 (Mixirin B)

PDB for NP0005457 (Mixirin B)

3D PDB for NP0005457 (Mixirin B)

SMILES for NP0005457 (Mixirin B)

INCHI for NP0005457 (Mixirin B)

Structure for NP0005457 (Mixirin B)

3D Structure for NP0005457 (Mixirin B)