NP-MRD: Showing NP-Card for Aeruginosin GH553 (NP0010605)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:13 UTC

Updated at

2021-07-15 17:06:34 UTC

NP-MRD ID

NP0010605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin GH553

Provided By

NPAtlas

Description

CHEMBL2011690 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Aeruginosin GH553 is found in Microcystis aeruginosa. Aeruginosin GH553 was first documented in 2012 (PMID: 22280481). Based on a literature review very few articles have been published on CHEMBL2011690.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

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M  END

     RDKit          3D

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 22 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 14 39  1  0
 39 40  1  0
 40  5  1  0
 39  8  1  0
 25 19  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  0
  9 51  1  0
 10 52  1  1
 12 53  1  0
 12 54  1  0
 17 55  1  6
 18 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
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 29 64  1  1
 30 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  6
 40 74  1  0
 40 75  1  0
M  END


  Mrv1652306242107393D          

 75 78  0  0  0  0            999 V2000
   -7.7466    1.3741   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    1.0215   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    1.5759   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    0.1045   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.2088   -1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3067   -1.6357   -1.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6196   -2.6116   -0.6524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776   -2.1490    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277   -1.8712    1.6789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9246   -0.9491    2.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3432    0.1135    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.1884    4.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    1.3004    2.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.5339    0.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.0319    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.0964    2.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.3584   -0.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0644    1.8484   -0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1924    2.5847   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.7143   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    3.4203   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    4.0050   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    4.7082   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    3.8664    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    3.1643    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.1648    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.0370   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.3812   -1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.5550   -0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7249   -2.3832   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -0.4059   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6183   -0.9127   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -1.2095    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -1.6793    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2322   -1.8843    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134   -2.3601    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.5841   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -1.1117   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.7802   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1838    0.2232   -0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5512    2.2281    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    0.5506    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4772    1.7239   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.4170   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7275   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -1.9634   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.1894   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -3.4381   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -2.8316    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.8358    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -1.4416    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.6144    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.3864    5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.2236    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.0524   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    2.0710   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.2850    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    2.2605   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    3.5365   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    5.1399   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    4.3198    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    3.0461    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.1248    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.1559    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -1.8893   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    0.2719   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    0.1827    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -1.0514    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559   -1.9032    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217   -3.3473    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670   -1.7343   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.8830   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.9013   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.3808    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    1.1809   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 17 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 40  5  1  0  0  0  0
 39  8  1  0  0  0  0
 25 19  1  0  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  6  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N1[C@@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]12[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
BUDABURPHLLGEK-MKDQKPEESA-N

> <FORMULA>
C29H35N3O8

> <MOLECULAR_WEIGHT>
553.612

> <EXACT_MASS>
553.242415099

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.558215638842206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indol-6-yl acetate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.8929034289999992

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80327332731614

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201791264112487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.002451436206407

> <JCHEM_POLAR_SURFACE_AREA>
179.48999999999998

> <JCHEM_REFRACTIVITY>
143.13629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoyl]-octahydroindol-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.7466    1.3741   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    1.0215   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    1.5759   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    0.1045   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.2088   -1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3067   -1.6357   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -2.6116   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.1490    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277   -1.8712    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.9491    2.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3432    0.1135    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.1884    4.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    1.3004    2.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0644    1.8484   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.5847   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5212    4.0050   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    4.7082   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    3.8664    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    3.1643    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.1648    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.0370   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2802   -1.5550   -0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7249   -2.3832   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -0.4059   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.9127   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -1.2095    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -1.6793    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5134   -2.3601    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.5841   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -1.1117   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.7802   -0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1838    0.2232   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512    2.2281    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9000   -1.7275   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 40 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.747   1.374  -0.375  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.445   1.022  -1.002  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.116   1.576  -2.076  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.562   0.105  -0.464  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.332  -0.209  -1.085  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.307  -1.636  -1.513  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.620  -2.612  -0.652  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.578  -2.149   0.267  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.028  -1.871   1.679  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.925  -0.949   2.153  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.343   0.114   3.046  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.124  -0.188   4.173  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.018   1.300   2.829  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.180  -0.534   0.978  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.144  -0.032   0.969  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.753   0.096   2.090  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.914   0.358  -0.223  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.064   1.848  -0.418  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.192   2.585  -0.580  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.701   2.714  -1.881  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.858   3.420  -2.124  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.521   4.005  -1.071  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.672   4.708  -1.304  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.005   3.866   0.208  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.849   3.164   0.475  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.287  -0.165   0.038  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.922  -1.037  -0.864  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.323  -1.381  -1.907  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.280  -1.555  -0.606  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.725  -2.383  -1.609  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.266  -0.406  -0.363  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.618  -0.913  -0.105  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.066  -1.210   1.160  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.335  -1.679   1.353  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.232  -1.884   0.328  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.513  -2.360   0.537  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.780  -1.584  -0.955  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.507  -1.112  -1.158  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.074  -0.780  -0.135  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.184   0.223  -0.228  0.00  0.00           C+0
HETATM   41  H   UNK     0      -7.551   2.228   0.338  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.115   0.551   0.270  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.477   1.724  -1.114  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.303   0.417  -2.003  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.900  -1.728  -2.555  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.382  -1.963  -1.620  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.370  -3.189  -0.027  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.181  -3.438  -1.292  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.721  -2.832   0.283  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.026  -2.836   2.225  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.025  -1.442   1.757  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.229  -1.614   2.767  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.676  -0.386   5.107  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.165  -0.224   4.112  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.541  -0.052  -1.169  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.682   2.071  -1.330  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.671   2.285   0.426  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.190   2.260  -2.714  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.271   3.537  -3.112  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.164   5.140  -0.538  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.514   4.320   1.050  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.426   3.046   1.461  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.780   0.125   0.904  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.275  -2.156   0.340  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.612  -1.889  -2.473  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.305   0.272  -1.244  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.954   0.183   0.522  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.364  -1.051   1.988  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.656  -1.903   2.361  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.722  -3.347   0.529  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.467  -1.734  -1.801  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.177  -0.883  -2.184  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.559  -0.901  -1.106  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.574   0.381   0.798  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.741   1.181  -0.545  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   39   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   14   52                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   53   54                                                  
CONECT   13   11                                                            
CONECT   14   10   15   39                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   60                                                       
CONECT   24   22   25   61                                                  
CONECT   25   24   19   62                                                  
CONECT   26   17   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   64                                             
CONECT   30   29   65                                                       
CONECT   31   29   32   66   67                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   70                                                       
CONECT   37   35   38   71                                                  
CONECT   38   37   32   72                                                  
CONECT   39   14   40    8   73                                             
CONECT   40   39    5   74   75                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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   -5.3821   -1.9634   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.1894   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -3.4381   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -2.8316    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.8358    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -1.4416    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.6144    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.3864    5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.2236    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.0524   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    2.0710   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.2850    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    2.2605   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    3.5365   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    5.1399   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    4.3198    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    3.0461    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.1248    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.1559    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -1.8893   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    0.2719   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    0.1827    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -1.0514    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559   -1.9032    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217   -3.3473    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670   -1.7343   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.8830   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.9013   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.3808    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    1.1809   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 14 39  1  0
 39 40  1  0
 40  5  1  0
 39  8  1  0
 25 19  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  0
  9 51  1  0
 10 52  1  1
 12 53  1  0
 12 54  1  0
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 31 67  1  0
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 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  6
 40 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅N₃O₈

Average Mass

553.6120 Da

Monoisotopic Mass

553.24242 Da

IUPAC Name

(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indol-6-yl acetate

Traditional Name

(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoyl]-octahydroindol-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@H]2C[C@@H](N([C@@H]2C1)C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)C(N)=O

InChI Identifier

InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1

InChI Key

BUDABURPHLLGEK-MKDQKPEESA-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	NPAtlas	22280481

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	0.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.14 m³·mol⁻¹	ChemAxon
Polarizability	57.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007334

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28530098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70687366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lifshits M, Carmeli S: Metabolites of Microcystis aeruginosa bloom material from Lake Kinneret, Israel. J Nat Prod. 2012 Feb 24;75(2):209-19. doi: 10.1021/np200909x. Epub 2012 Jan 26. [PubMed:22280481 ]

Showing NP-Card for Aeruginosin GH553 (NP0010605)

MOL for NP0010605 (Aeruginosin GH553)

3D MOL for NP0010605 (Aeruginosin GH553)

3D SDF for NP0010605 (Aeruginosin GH553)

3D-SDF for NP0010605 (Aeruginosin GH553)

PDB for NP0010605 (Aeruginosin GH553)

3D PDB for NP0010605 (Aeruginosin GH553)

SMILES for NP0010605 (Aeruginosin GH553)

INCHI for NP0010605 (Aeruginosin GH553)

Structure for NP0010605 (Aeruginosin GH553)

3D Structure for NP0010605 (Aeruginosin GH553)