NP-MRD: Showing NP-Card for Microginin 690 (NP0017602)

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Record Information

Version

2.0

Created at

2021-01-06 02:16:36 UTC

Updated at

2021-07-15 17:25:56 UTC

NP-MRD ID

NP0017602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 690

Provided By

NPAtlas

Description

Microginin 690 is found in Microcystis. Based on a literature review very few articles have been published on microginin 690.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

 98 99  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107263D          

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  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  6  0  0  0
 11 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 16 72  1  6  0  0  0
 17 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  6  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 28 84  1  0  0  0  0
 29 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  1  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 43 95  1  0  0  0  0
 44 96  1  0  0  0  0
 45 97  1  0  0  0  0
 48 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017602

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48+/m0/s1

> <INCHI_KEY>
LCOSSHYAIKTVFM-VKRCEVIMSA-N

> <FORMULA>
C34H50N4O9S

> <MOLECULAR_WEIGHT>
690.85

> <EXACT_MASS>
690.32985038

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.03818483415354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.1322951350859534

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.269827232507419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2619122527597684

> <JCHEM_PKA_STRONGEST_BASIC>
8.485092185549924

> <JCHEM_POLAR_SURFACE_AREA>
219.58999999999995

> <JCHEM_REFRACTIVITY>
182.8229

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
    6.9055    5.4331   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869    4.5554   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    3.1192   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    2.3652    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.9246    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.0829   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591    0.0528   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -0.4456    0.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0223   -1.7754    1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.1638    0.8943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7602   -0.2604    2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.0866    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5361   -1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.5060    0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.9950    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -2.4222   -0.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0190   -3.7830    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -4.5865    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -4.0525    1.7095 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0591   -3.8481    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -4.6525    1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -1.8415   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -1.2104   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.0016   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -1.4250   -0.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5765   -2.3782   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -3.6894   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -4.7242   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -5.9462   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7603   -7.3785   -2.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7838   -3.9355   -2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8745    0.3158    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0208    1.9684    0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9808    3.0243   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    4.3663   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514    4.9758   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5537    6.9709    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    8.2633    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    6.3892    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    5.1257    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    1.9429    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    0.9368    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    3.0651    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    6.3661   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    4.8662   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    5.7247   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    4.9081    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    4.4934   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    3.1035   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.6588   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.8314    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    2.4572    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.5224    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    0.8892   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.9230   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.5745   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    1.1001   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.4943   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.2500    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -1.7839    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -2.3528    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    0.8981    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.9862    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.1816    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    0.1203    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.4335    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.6300   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -3.7124    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -4.3373   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -4.7241   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -5.6682    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.7906    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -4.7743    3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -3.0073    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.5239    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.2310   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -1.9772   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -2.5683    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -4.6044    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -6.7393   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -8.1719   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -5.3037   -3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -3.1557   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    0.3473   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.1829    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    2.9979   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    2.8168   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052    4.3837   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6084    6.6776    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    8.3343    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    6.9518    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    4.6389    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104    3.2705    1.8429 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  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 37 46  1  0
 46 47  2  0
 46 48  1  0
 33 27  1  0
 45 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  1
  9 65  1  0
  9 66  1  0
 10 67  1  6
 11 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  6
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 26 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  1
 38 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 48 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.906   5.433  -1.995  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.687   4.555  -0.788  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.140   3.119  -1.014  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.876   2.365   0.259  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.261   0.925   0.233  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.568   0.083  -0.783  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.059   0.053  -0.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.618  -0.446   0.707  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.022  -1.775   1.052  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.151  -0.164   0.894  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.760  -0.260   2.234  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.296  -1.087   0.114  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.679  -1.536  -1.019  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.040  -1.506   0.570  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.503  -0.995   1.808  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.235  -2.422  -0.188  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.019  -3.783   0.423  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.234  -4.587   0.626  0.00  0.00           C+0
HETATM   19  S   UNK     0       2.483  -4.053   1.710  0.00  0.00           S+0
HETATM   20  C   UNK     0       2.059  -3.848   3.405  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.844  -4.652   1.471  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.003  -1.841  -0.744  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.956  -1.210  -1.834  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.229  -2.002  -0.044  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.456  -1.425  -0.609  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.577  -2.378  -0.386  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.336  -3.689  -1.039  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.678  -4.724  -0.394  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.493  -5.946  -1.050  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.941  -6.167  -2.322  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.760  -7.378  -2.979  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.596  -5.141  -2.969  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.784  -3.936  -2.333  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.660  -0.107   0.038  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.874   0.316   0.893  0.00  0.00           O+0
HETATM   36  N   UNK     0      -4.781   0.653  -0.359  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.021   1.968   0.237  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.981   3.024  -0.832  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.221   4.366  -0.279  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.451   4.976  -0.183  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.629   6.238   0.334  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.554   6.971   0.792  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.738   8.263   1.322  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.310   6.389   0.708  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.145   5.126   0.189  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.266   1.943   1.021  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.038   0.937   1.087  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.638   3.065   1.737  0.00  0.00           O+0
HETATM   49  H   UNK     0       7.407   6.366  -1.682  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.485   4.866  -2.755  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.903   5.725  -2.404  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.259   4.908   0.112  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.608   4.493  -0.531  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.227   3.103  -1.249  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.610   2.659  -1.860  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.481   2.831   1.089  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.803   2.457   0.555  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.151   0.522   1.267  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.365   0.889  -0.029  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.005  -0.923  -0.864  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.742   0.575  -1.784  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.703   1.100  -0.739  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.668  -0.494  -1.489  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.117   0.250   1.492  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.050  -1.784   1.289  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.970  -2.353   0.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.994   0.898   0.578  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.274  -0.986   2.677  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.623  -1.182   1.849  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.576   0.120   1.870  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.894  -1.434   2.711  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.870  -2.630  -1.139  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.644  -3.712   1.315  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.616  -4.337  -0.334  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.708  -4.724  -0.404  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.984  -5.668   0.889  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.937  -3.791   3.477  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.329  -4.774   3.965  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.543  -3.007   3.938  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.233  -2.524   0.847  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.262  -1.231  -1.709  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.550  -1.977  -0.780  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.784  -2.568   0.689  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.309  -4.604   0.607  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.979  -6.739  -0.531  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.284  -8.172  -2.553  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.962  -5.304  -3.985  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.292  -3.156  -2.846  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.477   0.347  -1.063  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.188   2.183   0.951  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.976   2.998  -1.323  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.753   2.817  -1.625  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.305   4.384  -0.554  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.608   6.678   0.393  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.905   8.334   2.317  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.460   6.952   1.058  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.167   4.639   0.109  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.610   3.271   1.843  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   10   64                                             
CONECT    9    8   65   66                                                  
CONECT   10    8   11   12   67                                             
CONECT   11   10   68                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   69   70   71                                             
CONECT   16   14   17   22   72                                             
CONECT   17   16   18   73   74                                             
CONECT   18   17   19   75   76                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   77   78   79                                             
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   80                                                  
CONECT   25   24   26   34   81                                             
CONECT   26   25   27   82   83                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29   84                                                  
CONECT   29   28   30   85                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   86                                                       
CONECT   32   30   33   87                                                  
CONECT   33   32   27   88                                                  
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   89                                                  
CONECT   37   36   38   46   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   95                                                       
CONECT   44   42   45   96                                                  
CONECT   45   44   39   97                                                  
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   98                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   48                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
    6.9055    5.4331   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869    4.5554   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    3.1192   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    2.3652    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.9246    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.0829   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591    0.0528   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -0.4456    0.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0223   -1.7754    1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.1638    0.8943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7602   -0.2604    2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.0866    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5361   -1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.5060    0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.9950    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -2.4222   -0.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0190   -3.7830    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -4.5865    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -4.0525    1.7095 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0591   -3.8481    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -4.6525    1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -1.8415   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -1.2104   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.0016   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -1.4250   -0.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5765   -2.3782   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -3.6894   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -4.7242   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -5.9462   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -6.1666   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -7.3785   -2.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -5.1414   -2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -3.9355   -2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -0.1068    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    0.3158    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    0.6531   -0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.9684    0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9808    3.0243   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    4.3663   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514    4.9758   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    6.2377    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    6.9709    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    8.2633    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    6.3892    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    5.1257    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    1.9429    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    0.9368    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376    3.0651    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    6.3661   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    4.8662   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    5.7247   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    4.9081    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    4.4934   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    3.1035   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.6588   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.8314    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    2.4572    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.5224    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    0.8892   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.9230   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.5745   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    1.1001   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.4943   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.2500    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -1.7839    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -2.3528    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    0.8981    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.9862    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.1816    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    0.1203    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.4335    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.6300   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -3.7124    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -4.3373   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -4.7241   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -5.6682    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.7906    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -4.7743    3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -3.0073    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.5239    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.2310   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -1.9772   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -2.5683    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -4.6044    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -6.7393   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -8.1719   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -5.3037   -3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -3.1557   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    0.3473   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.1829    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    2.9979   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    2.8168   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052    4.3837   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6084    6.6776    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    8.3343    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    6.9518    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    4.6389    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104    3.2705    1.8429 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  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 37 46  1  0
 46 47  2  0
 46 48  1  0
 33 27  1  0
 45 39  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  1
  9 65  1  0
  9 66  1  0
 10 67  1  6
 11 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  6
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 20 77  1  0
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 25 81  1  6
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 26 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  1
 38 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 48 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulfinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-{[(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulphinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-{[(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulphinylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₃₄H₅₀N₄O₉S

Average Mass

690.8500 Da

Monoisotopic Mass

690.32985 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1

InChI Key

LCOSSHYAIKTVFM-VKRCEVIMSA-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
Microcystis	NPAtlas	29405714

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	0.21	ALOGPS
logP	-1.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.59 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	182.82 m³·mol⁻¹	ChemAxon
Polarizability	74.04 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

NPA022552

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20577764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16746541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 690 (NP0017602)

MOL for NP0017602 (Microginin 690)

3D MOL for NP0017602 (Microginin 690)

3D SDF for NP0017602 (Microginin 690)

3D-SDF for NP0017602 (Microginin 690)

PDB for NP0017602 (Microginin 690)

3D PDB for NP0017602 (Microginin 690)

SMILES for NP0017602 (Microginin 690)

INCHI for NP0017602 (Microginin 690)

Structure for NP0017602 (Microginin 690)

3D Structure for NP0017602 (Microginin 690)