NP-MRD: Showing NP-Card for Micropeptin MZ771 (NP0008923)

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Record Information

Version

2.0

Created at

2020-12-09 06:24:50 UTC

Updated at

2021-07-15 17:01:48 UTC

NP-MRD ID

NP0008923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin MZ771

Provided By

NPAtlas

Description

N-{3-[(2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2S)-butan-2-yl]-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-15-yl]propyl}guanidine belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Micropeptin MZ771 is found in Microcystis sp. Micropeptin MZ771 was first documented in 2010 (PMID: 20028081). Based on a literature review very few articles have been published on N-{3-[(2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2S)-butan-2-yl]-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-15-yl]propyl}guanidine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

116118  0  0  0  0            999 V2000
   -4.4078   -5.6956    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.7131    0.3336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5143   -3.9385   -0.9415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995   -4.8224   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -2.8798   -1.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5823   -2.0993   -2.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.7067   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.2253   -3.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.3100   -1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4153    0.0169   -1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0490    0.9132   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.6262    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    1.4667    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    2.6121    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.9135    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    2.0676   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.6449   -1.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    1.9135   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    2.6981   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    3.8925   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    2.5637   -0.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3452    3.7604    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8524    3.6144    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    3.7589    2.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0890    2.5861    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    2.4828   -0.7692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    1.3315   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.4613   -2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    1.0944   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6772    2.5073    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    3.3810   -1.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9232    3.7942   -0.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6527    4.2970   -2.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    5.6552   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    0.5096   -1.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.8223   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.4078   -1.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.6356    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9741   -1.4633    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1458   -1.9330    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4536   -1.7375    0.9759 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5887   -0.3312    1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    0.4661    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    0.0499   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    1.8314    0.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -3.0124   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.7728    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.6103   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -3.7051    1.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9052   -2.7823    2.4313 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0160   -3.3826    1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2292   -1.9079    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -4.0318   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.5855   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.7565   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917   -5.2319    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -6.0576    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -6.6056   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -5.3151    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -4.0525    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -3.4425   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -4.2639   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -5.6997   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -5.1978   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -2.2524   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -2.6412   -3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    0.1508   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -1.0539   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -0.0324   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -0.2748    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    1.2272    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    3.2424    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    3.8113   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079    2.3836   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    1.1295   -3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    2.0757   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    2.8593   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    1.6969    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    4.7314    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    3.7442    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    2.6147    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.4497    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    3.8248    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    4.6637    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.6119    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    2.6571    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.6716    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.5715    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    2.4332    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    2.8339    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    2.8334   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    4.2840   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    4.4689   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    6.1929   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    6.0656   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    5.9854   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    1.0926   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.2173    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.3862    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.9908    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -3.0119   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -1.3828   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -2.0784    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -2.3345    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -0.2592   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1412    0.0141   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    2.0368    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3698    2.6027    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -3.4636   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -4.7255    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -3.0729    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.7496    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -3.8305    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.4636    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.4508    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -1.6839    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   -4.4078   -5.6956    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.7131    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -3.9385   -0.9415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995   -4.8224   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -2.8798   -1.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5823   -2.0993   -2.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.7067   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.2253   -3.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.3100   -1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4153    0.0169   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.9132   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.6262    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    1.4667    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    2.6121    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.9135    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    2.0676   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.6449   -1.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120293D          

116118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N9O8/c1-8-21(3)30-37(53)55-23(5)29(39)34(50)43-25(16-13-19-42-38(40)41)32(48)44-26-17-18-28(54-7)47(35(26)51)31(22(4)9-2)36(52)46(6)27(33(49)45-30)20-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-31H,8-9,13,16-20,39H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,42)/t21-,22-,23+,25-,26-,27-,28+,29-,30-,31-/m0/s1

> <INCHI_KEY>
JVWJZPMAMBSFIP-XNOZVUHISA-N

> <FORMULA>
C38H61N9O8

> <MOLECULAR_WEIGHT>
771.961

> <EXACT_MASS>
771.46430996

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.60067815380404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-{3-[(2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-15-yl]propyl}guanidine

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.4252373575541852

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.299925211338499

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.865566026079104

> <JCHEM_PKA_STRONGEST_BASIC>
10.780185992287494

> <JCHEM_POLAR_SURFACE_AREA>
253.87

> <JCHEM_REFRACTIVITY>
202.8771000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-{3-[(2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-15-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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    6.1458   -1.9330    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536   -1.7375    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0891    0.0499   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    1.8314    0.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -3.0124   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.7728    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.6103   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -3.7051    1.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9052   -2.7823    2.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -3.3826    1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2292   -1.9079    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -4.0318   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3011   -6.6056   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -5.3151    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -4.0525    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -3.4425   -0.8317 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      -4.408  -5.696   0.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.281  -4.713   0.334  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.514  -3.938  -0.942  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.599  -4.822  -2.142  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.421  -2.880  -1.059  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.582  -2.099  -2.261  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.423  -0.707  -2.398  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.817  -0.225  -3.406  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.932   0.310  -1.407  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.415   0.017  -1.182  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.049   0.913  -0.235  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.067   0.626   1.122  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.679   1.467   2.045  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.285   2.612   1.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.277   2.914   0.277  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.661   2.068  -0.650  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.731   1.645  -1.925  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.339   1.914  -3.239  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.027   2.698  -1.340  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.156   3.893  -1.777  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.068   2.564  -0.176  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.345   3.760   0.675  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.852   3.614   1.041  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.683   3.759   2.032  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.089   2.586   2.885  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.249   2.483  -0.769  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.982   1.331  -1.146  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.856   0.461  -2.034  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.211   1.094  -0.278  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.677   2.507   0.114  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.422   3.381  -1.085  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.923   3.794  -0.998  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.653   4.297  -2.257  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.478   5.655  -2.194  0.00  0.00           C+0
HETATM   35  N   UNK     0       3.275   0.510  -1.068  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.741  -0.822  -0.951  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.272  -1.408  -1.931  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.651  -1.636   0.311  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.974  -1.463   1.024  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.146  -1.933   0.204  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.454  -1.738   0.976  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.589  -0.331   1.264  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.325   0.466   0.576  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.089   0.050  -0.545  0.00  0.00           N+0
HETATM   45  N   UNK     0       8.374   1.831   0.965  0.00  0.00           N+0
HETATM   46  N   UNK     0       3.416  -3.012  -0.065  0.00  0.00           N+0
HETATM   47  C   UNK     0       2.265  -3.773   0.219  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.886  -4.610  -0.659  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.435  -3.705   1.441  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.905  -2.782   2.431  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.016  -3.383   1.105  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.229  -1.908   1.140  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.441  -4.032  -0.046  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.115  -3.586  -1.131  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.648  -3.757  -2.293  0.00  0.00           O+0
HETATM   56  H   UNK     0      -5.392  -5.232   0.482  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.266  -6.058   1.637  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.301  -6.606  -0.061  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.342  -5.315   0.297  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.214  -4.053   1.213  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.497  -3.442  -0.832  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.148  -4.264  -2.943  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.231  -5.700  -1.888  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.625  -5.198  -2.476  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.502  -2.252  -0.149  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.848  -2.641  -3.137  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.416   0.151  -0.460  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.443  -1.054  -0.838  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.959  -0.032  -2.174  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.590  -0.275   1.446  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.685   1.227   3.104  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.752   3.242   2.367  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.751   3.811  -0.061  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.708   2.384  -1.680  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.018   1.129  -3.557  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.552   2.076  -4.015  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.914   2.859  -3.194  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.345   1.697   0.470  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.306   4.731   0.175  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.433   3.744   0.115  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.011   2.615   1.434  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.127   4.450   1.714  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.406   3.825   2.023  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.115   4.664   2.576  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.869   1.612   2.450  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.461   2.657   3.822  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.144   2.672   3.273  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.972   0.572   0.639  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.803   2.433   0.188  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.231   2.834   1.045  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.513   2.833  -2.031  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.067   4.284  -1.076  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.908   4.469  -0.174  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.376   6.193  -1.801  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.286   6.066  -3.229  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.385   5.985  -1.600  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.768   1.093  -1.806  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.874  -1.217   0.984  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.117  -0.386   1.245  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.994  -1.991   1.999  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.090  -3.012  -0.028  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.275  -1.383  -0.736  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.270  -2.078   0.298  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.453  -2.334   1.917  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.652  -0.259  -1.460  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.141   0.014  -0.559  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.413   2.037   1.989  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.370   2.603   0.234  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.213  -3.464  -0.613  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.468  -4.726   1.925  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.811  -3.073   2.873  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.163  -2.750   3.184  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.598  -3.830   1.965  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.252  -1.464   0.123  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.606  -1.451   1.713  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.140  -1.684   1.733  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3    6   54   65                                             
CONECT    6    5    7   66                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   70                                                  
CONECT   13   12   14   71                                                  
CONECT   14   13   15   72                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   11   74                                                  
CONECT   17    9   18   19                                                  
CONECT   18   17   75   76   77                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26   78                                             
CONECT   22   21   23   24   79                                             
CONECT   23   22   80   81   82                                             
CONECT   24   22   25   83   84                                             
CONECT   25   24   85   86   87                                             
CONECT   26   21   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35   88                                             
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   91   92                                             
CONECT   32   31   33   26   93                                             
CONECT   33   32   34                                                       
CONECT   34   33   94   95   96                                             
CONECT   35   29   36   97                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   40   42  103  104                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43  105  106                                                  
CONECT   45   43  107  108                                                  
CONECT   46   38   47  109                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51  110                                             
CONECT   50   49  111  112                                                  
CONECT   51   49   52   53  113                                             
CONECT   52   51  114  115  116                                             
CONECT   53   51   54                                                       
CONECT   54   53   55    5                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₆₁N₉O₈

Average Mass

771.9610 Da

Monoisotopic Mass

771.46431 Da

IUPAC Name

N''-{3-[(2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-15-yl]propyl}guanidine

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@@H](CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)OC1=O)C2=O)OC

InChI Identifier

InChI=1S/C38H61N9O8/c1-8-21(3)30-37(53)55-23(5)29(39)34(50)43-25(16-13-19-42-38(40)41)32(48)44-26-17-18-28(54-7)47(35(26)51)31(22(4)9-2)36(52)46(6)27(33(49)45-30)20-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-31H,8-9,13,16-20,39H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,42)/t21-,22-,23+,25-,26-,27-,28+,29-,30-,31-/m0/s1

InChI Key

JVWJZPMAMBSFIP-XNOZVUHISA-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 sp.	NPAtlas	20028081

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Lactam
Secondary carboxylic acid amide
Lactone
Guanidine
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
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	1.12	ALOGPS
logP	0.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	10.78	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	253.87 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.88 m³·mol⁻¹	ChemAxon
Polarizability	81.6 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

NPA019177

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24681829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45379841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zafrir E, Carmeli S: Micropeptins from an Israeli fishpond water bloom of the cyanobacterium Microcystis sp. J Nat Prod. 2010 Mar 26;73(3):352-8. doi: 10.1021/np900546u. [PubMed:20028081 ]

Showing NP-Card for Micropeptin MZ771 (NP0008923)

MOL for NP0008923 (Micropeptin MZ771)

3D MOL for NP0008923 (Micropeptin MZ771)

3D SDF for NP0008923 (Micropeptin MZ771)

3D-SDF for NP0008923 (Micropeptin MZ771)

PDB for NP0008923 (Micropeptin MZ771)

3D PDB for NP0008923 (Micropeptin MZ771)

SMILES for NP0008923 (Micropeptin MZ771)

INCHI for NP0008923 (Micropeptin MZ771)

Structure for NP0008923 (Micropeptin MZ771)

3D Structure for NP0008923 (Micropeptin MZ771)