NP-MRD: Showing NP-Card for Micropeptin D (NP0008335)

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Record Information

Version

2.0

Created at

2020-12-09 05:57:01 UTC

Updated at

2021-07-15 17:00:08 UTC

NP-MRD ID

NP0008335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin D

Provided By

NPAtlas

Description

Micropeptin D is found in Microcystis aeruginosa and Microcystis aeruginosa NIES-100. Based on a literature review very few articles have been published on Micropeptin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

149153  0  0  0  0            999 V2000
   12.1158    2.9716   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    1.5270   -2.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2249    1.1207    0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.1352   -0.0765   -0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6586    0.1145   -0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3813   -0.1694    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

149153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119553D          

149153  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008335

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N7O14/c1-6-7-8-9-13-16-44(65)56-39(26-28-46(67)68)49(69)60-48-33(4)76-55(75)47(32(2)3)59-51(71)42(30-36-19-23-38(64)24-20-36)61(5)54(74)43(31-34-14-11-10-12-15-34)62-45(66)27-25-40(53(62)73)57-50(70)41(58-52(48)72)29-35-17-21-37(63)22-18-35/h10-12,14-15,17-24,32-33,39-43,45,47-48,63-64,66H,6-9,13,16,25-31H2,1-5H3,(H,56,65)(H,57,70)(H,58,72)(H,59,71)(H,60,69)(H,67,68)/t33-,39+,40+,41+,42+,43+,45-,47+,48+/m1/s1

> <INCHI_KEY>
UYWDIVWVEOWICI-YCNLCRJCSA-N

> <FORMULA>
C55H73N7O14

> <MOLECULAR_WEIGHT>
1056.224

> <EXACT_MASS>
1055.521550059

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
111.63952260239816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.778145870666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.199980233559396

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.093117210486597

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713

> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997

> <JCHEM_REFRACTIVITY>
275.1585999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

149153  0  0  0  0  0  0  0  0999 V2000
   12.1158    2.9716   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    1.5270   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    0.6828   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249    1.1207    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.2086    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -0.0765   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.1145   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.3390    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.1694    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8814    1.4102    1.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2630    2.8434    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    2.8858    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.0604    3.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    1.4336    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0675   -1.2122    2.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3858   -4.2024    3.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1928   -1.1887   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3116   -2.1581   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -2.8775   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -3.7649   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4032   -3.9484   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8572   -3.2357   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8223   -2.3460   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.0747   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.8754   -3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2856    0.6822   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.4209   -2.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7245    1.2011   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    2.5250    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.9771    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    4.1616    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    4.9493    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    6.1469    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    4.5145    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    3.3007    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.4981   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    3.6756   -2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.5261   -2.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9521   -2.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0004    2.9592   -2.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2330    3.8444   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    3.8777   -3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.7535   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9159    0.4952   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3642   -0.9408   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7038    3.2262   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    3.6252   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8629   -0.3862   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813    0.8194   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5063    0.5244    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608    2.1780    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    1.9989   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    1.4540    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -0.8413    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211   -0.4113   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    1.0658   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7563   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    1.5634   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.7393    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    3.5326    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    3.1998    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.5502    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    3.9491    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.1929    4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.3631    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.3171    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3473    3.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -1.4912    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -1.7460    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -1.7861    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -3.7865    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -6.1619    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -8.3306    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -6.1085    4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -3.6485    4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -2.7310    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -1.5204    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -3.6995   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -4.1480    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -4.1311    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -5.5407    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -4.2772   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3673   -0.3647   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4073   -0.7637   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545   -2.7205   -3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.116   2.972  -1.990  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.766   1.527  -2.095  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.990   0.683  -0.888  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.225   1.121   0.337  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.747   1.209   0.075  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.135  -0.077  -0.452  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.659   0.115  -0.718  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   0.339   0.583  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.381  -0.169   1.632  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.763   1.109   0.574  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.881   1.410   1.678  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.263   2.843   2.135  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.660   2.886   2.597  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.960   2.060   3.794  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.052   1.434   4.376  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.241   1.950   4.314  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.465   1.515   1.183  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.372   2.212   0.107  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.327   0.950   1.775  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.049   1.239   1.143  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.111   1.167   2.023  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.732   2.318   2.159  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.677   0.129   2.739  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.067  -1.212   2.392  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.210  -2.096   3.328  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.443  -3.519   3.164  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.263  -4.261   2.255  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.068  -5.633   2.093  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.857  -6.269   2.858  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.051  -7.647   2.692  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.588  -5.555   3.782  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.386  -4.202   3.935  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.484  -1.403   2.874  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.758  -0.785   3.959  0.00  0.00           O+0
HETATM   35  N   UNK     0      -3.473  -2.159   2.268  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.663  -2.248   0.845  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.342  -3.676   0.422  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.635  -4.444   0.349  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.362  -4.002  -0.930  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.586  -4.601  -0.928  0.00  0.00           O+0
HETATM   41  N   UNK     0      -5.467  -2.502  -0.800  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.134  -2.027   0.468  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.777  -1.452   1.383  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.852  -1.841  -2.014  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.193  -1.189  -2.056  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.312  -2.158  -1.825  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.866  -2.878  -2.860  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.898  -3.765  -2.680  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.403  -3.948  -1.418  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.857  -3.236  -0.375  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.822  -2.346  -0.562  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.775  -1.075  -2.694  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.856  -1.875  -3.168  0.00  0.00           O+0
HETATM   54  N   UNK     0      -4.584   0.288  -2.907  0.00  0.00           N+0
HETATM   55  C   UNK     0      -4.286   0.682  -4.309  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.603   1.421  -2.026  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.724   1.201  -0.571  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.672   2.525   0.132  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.390   2.977   0.487  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.177   4.162   1.149  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.258   4.949   1.484  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.031   6.147   2.155  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.519   4.515   1.140  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.719   3.301   0.462  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.636   2.498  -2.338  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.126   3.676  -2.005  0.00  0.00           O+0
HETATM   67  N   UNK     0      -2.376   2.526  -2.891  0.00  0.00           N+0
HETATM   68  C   UNK     0      -1.096   1.952  -2.683  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   2.959  -2.468  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.233   3.844  -1.243  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.129   3.878  -3.708  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.979   0.754  -1.856  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.492  -0.364  -2.278  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.365   0.708  -0.663  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.916   0.495  -0.191  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.364  -0.941  -0.043  0.00  0.00           C+0
HETATM   77  H   UNK     0      12.704   3.226  -1.109  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.195   3.625  -2.053  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.737   3.257  -2.886  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.366   1.083  -2.949  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.692   1.473  -2.443  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.863  -0.386  -1.049  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.081   0.819  -0.610  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.506   0.524   1.203  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.561   2.178   0.545  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.548   1.999  -0.653  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.273   1.454   1.035  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.341  -0.841   0.333  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.621  -0.411  -1.379  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.544   1.066  -1.284  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.224  -0.756  -1.253  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.436   1.563  -0.344  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.910   0.739   2.516  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.160   3.533   1.267  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.519   3.200   2.875  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.349   2.550   1.793  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.951   3.949   2.875  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.883   1.193   4.134  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.385   0.363   2.616  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.216   2.317   0.758  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.877   0.347   3.781  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.976  -1.491   1.346  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.821  -1.746   3.216  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.535  -1.786   4.362  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.001  -3.787   1.638  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.671  -6.162   1.340  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.533  -8.331   3.216  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.311  -6.109   4.367  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.958  -3.648   4.654  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.163  -2.731   2.843  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.016  -1.520   0.355  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.769  -3.700  -0.520  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.725  -4.148   1.231  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.279  -4.131   1.206  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.496  -5.541   0.309  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.735  -4.277  -1.770  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.533  -5.437  -1.419  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.037  -2.689  -2.823  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.367  -0.365  -1.359  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.407  -0.764  -3.083  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.454  -2.720  -3.878  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.292  -4.303  -3.535  0.00  0.00           H+0
HETATM  123  H   UNK     0     -11.225  -4.658  -1.269  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.268  -3.396   0.631  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.420  -1.804   0.306  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.111   0.459  -5.003  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.074   1.741  -4.433  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.371   0.088  -4.607  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.678   1.831  -2.281  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.864   0.616  -0.205  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.640   0.667  -0.255  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.548   2.349   0.221  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.191   4.510   1.429  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.888   6.968   1.570  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.345   5.153   1.416  0.00  0.00           H+0
HETATM  136  H   UNK     0      -6.716   3.018   0.224  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.342   3.214  -3.759  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.767   1.517  -3.722  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.007   2.546  -2.360  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.122   4.487  -1.515  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.650   4.463  -1.049  0.00  0.00           H+0
HETATM  142  H   UNK     0      -0.552   3.197  -0.440  0.00  0.00           H+0
HETATM  143  H   UNK     0      -0.760   4.498  -3.801  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.415   3.273  -4.567  0.00  0.00           H+0
HETATM  145  H   UNK     0       0.976   4.604  -3.528  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.666   0.930  -0.919  0.00  0.00           H+0
HETATM  147  H   UNK     0       1.447  -1.280   0.992  0.00  0.00           H+0
HETATM  148  H   UNK     0       2.260  -1.190  -0.653  0.00  0.00           H+0
HETATM  149  H   UNK     0       0.545  -1.568  -0.506  0.00  0.00           H+0
CONECT    1    2   77   78   79                                             
CONECT    2    1    3   80   81                                             
CONECT    3    2    4   82   83                                             
CONECT    4    3    5   84   85                                             
CONECT    5    4    6   86   87                                             
CONECT    6    5    7   88   89                                             
CONECT    7    6    8   90   91                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   92                                                  
CONECT   11   10   12   17   93                                             
CONECT   12   11   13   94   95                                             
CONECT   13   12   14   96   97                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   98                                                       
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   99                                                  
CONECT   20   19   21   75  100                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24  101                                                  
CONECT   24   23   25   33  102                                             
CONECT   25   24   26  103  104                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28  105                                                  
CONECT   28   27   29  106                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29  107                                                       
CONECT   31   29   32  108                                                  
CONECT   32   31   26  109                                                  
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  110                                                  
CONECT   36   35   37   42  111                                             
CONECT   37   36   38  112  113                                             
CONECT   38   37   39  114  115                                             
CONECT   39   38   40   41  116                                             
CONECT   40   39  117                                                       
CONECT   41   39   42   44                                                  
CONECT   42   41   43   36                                                  
CONECT   43   42                                                            
CONECT   44   41   45   52  118                                             
CONECT   45   44   46  119  120                                             
CONECT   46   45   47   51                                                  
CONECT   47   46   48  121                                                  
CONECT   48   47   49  122                                                  
CONECT   49   48   50  123                                                  
CONECT   50   49   51  124                                                  
CONECT   51   50   46  125                                                  
CONECT   52   44   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54  126  127  128                                             
CONECT   56   54   57   65  129                                             
CONECT   57   56   58  130  131                                             
CONECT   58   57   59   64                                                  
CONECT   59   58   60  132                                                  
CONECT   60   59   61  133                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61  134                                                       
CONECT   63   61   64  135                                                  
CONECT   64   63   58  136                                                  
CONECT   65   56   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68  137                                                  
CONECT   68   67   69   72  138                                             
CONECT   69   68   70   71  139                                             
CONECT   70   69  140  141  142                                             
CONECT   71   69  143  144  145                                             
CONECT   72   68   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   20  146                                             
CONECT   76   75  147  148  149                                             
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    2                                                            
CONECT   81    2                                                            
CONECT   82    3                                                            
CONECT   83    3                                                            
CONECT   84    4                                                            
CONECT   85    4                                                            
CONECT   86    5                                                            
CONECT   87    5                                                            
CONECT   88    6                                                            
CONECT   89    6                                                            
CONECT   90    7                                                            
CONECT   91    7                                                            
CONECT   92   10                                                            
CONECT   93   11                                                            
CONECT   94   12                                                            
CONECT   95   12                                                            
CONECT   96   13                                                            
CONECT   97   13                                                            
CONECT   98   16                                                            
CONECT   99   19                                                            
CONECT  100   20                                                            
CONECT  101   23                                                            
CONECT  102   24                                                            
CONECT  103   25                                                            
CONECT  104   25                                                            
CONECT  105   27                                                            
CONECT  106   28                                                            
CONECT  107   30                                                            
CONECT  108   31                                                            
CONECT  109   32                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
CONECT  137   67                                                            
CONECT  138   68                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   70                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   71                                                            
CONECT  145   71                                                            
CONECT  146   75                                                            
CONECT  147   76                                                            
CONECT  148   76                                                            
CONECT  149   76                                                            
MASTER        0    0    0    0    0    0    0    0  149    0  306    0
END

RDKit          3D

149153  0  0  0  0  0  0  0  0999 V2000
   12.1158    2.9716   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    1.5270   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    0.6828   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249    1.1207    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.2086    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -0.0765   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.1145   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.3390    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.1694    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.1085    0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    1.4102    1.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2630    2.8434    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    2.8858    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.0604    3.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    1.4336    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410    1.9495    4.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.5150    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    2.2123    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    0.9501    1.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.2391    1.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7318    2.3177    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.1287    2.7387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.2122    2.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2097   -2.0962    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -3.5187    3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -4.2615    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -5.6325    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -6.2688    2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -7.6471    2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -5.5547    3.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.2024    3.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -1.4034    2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.7849    3.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -2.1591    2.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -2.2482    0.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3416   -3.6761    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -4.4437    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -4.0015   -0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5864   -4.6005   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -2.5015   -0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -2.0267    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766   -1.4525    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -1.8414   -2.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1928   -1.1887   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3116   -2.1581   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -2.8775   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983   -3.7649   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4032   -3.9484   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8572   -3.2357   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8223   -2.3460   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.0747   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.8754   -3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.2880   -2.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.6822   -4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.4209   -2.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7245    1.2011   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    2.5250    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.9771    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    4.1616    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    4.9493    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    6.1469    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    4.5145    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    3.3007    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.4981   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    3.6756   -2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.5261   -2.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9521   -2.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0004    2.9592   -2.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2330    3.8444   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    3.8777   -3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.7535   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.3635   -2.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.7082   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.4952   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3642   -0.9408   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7038    3.2262   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    3.6252   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366    3.2566   -2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3657    1.0831   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    1.4730   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8629   -0.3862   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813    0.8194   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5063    0.5244    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608    2.1780    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    1.9989   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    1.4540    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -0.8413    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211   -0.4113   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    1.0658   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7563   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    1.5634   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.7393    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    3.5326    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    3.1998    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.5502    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    3.9491    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.1929    4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.3631    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.3171    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8206   -1.7460    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -1.7861    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -3.7865    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -6.1619    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -8.3306    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -6.1085    4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -3.6485    4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0159   -1.5204    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -3.6995   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7348   -4.2772   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2252   -4.6576   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681   -3.3956    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1111    0.4587   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    1.7408   -4.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.0877   -4.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    1.8310   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.6159   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.6670   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    2.3487    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    4.5097    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    6.9678    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    5.1527    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    3.0180    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyoctylidene)amino]butanoate	Generator

Chemical Formula

C₅₅H₇₃N₇O₁₄

Average Mass

1056.2240 Da

Monoisotopic Mass

1055.52155 Da

IUPAC Name

(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid

Traditional Name

(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-octanamidobutanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C55H73N7O14/c1-6-7-8-9-13-16-44(65)56-39(26-28-46(67)68)49(69)60-48-33(4)76-55(75)47(32(2)3)59-51(71)42(30-36-19-23-38(64)24-20-36)61(5)54(74)43(31-34-14-11-10-12-15-34)62-45(66)27-25-40(53(62)73)57-50(70)41(58-52(48)72)29-35-17-21-37(63)22-18-35/h10-12,14-15,17-24,32-33,39-43,45,47-48,63-64,66H,6-9,13,16,25-31H2,1-5H3,(H,56,65)(H,57,70)(H,58,72)(H,59,71)(H,60,69)(H,67,68)/t33-,39+,40+,41+,42+,43+,45-,47+,48+/m1/s1

InChI Key

UYWDIVWVEOWICI-YCNLCRJCSA-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 aeruginosa	-	KNApSAcK
Microcystis aeruginosa NIES-100	NPAtlas	19260658

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	3.03	ALOGPS
logP	3.78	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	310.41 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	275.16 m³·mol⁻¹	ChemAxon
Polarizability	111.64 Å³	ChemAxon
Number of Rings	5	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

NPA000691

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047514

Chemspider ID

24613649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin D (NP0008335)

MOL for NP0008335 (Micropeptin D)

3D MOL for NP0008335 (Micropeptin D)

3D SDF for NP0008335 (Micropeptin D)

3D-SDF for NP0008335 (Micropeptin D)

PDB for NP0008335 (Micropeptin D)

3D PDB for NP0008335 (Micropeptin D)

SMILES for NP0008335 (Micropeptin D)

INCHI for NP0008335 (Micropeptin D)

Structure for NP0008335 (Micropeptin D)

3D Structure for NP0008335 (Micropeptin D)