NP-MRD: Showing NP-Card for Malyngamide 3 (NP0009782)

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Record Information

Version

2.0

Created at

2021-01-05 19:21:16 UTC

Updated at

2021-07-15 17:04:14 UTC

NP-MRD ID

NP0009782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyngamide 3

Provided By

NPAtlas

Description

Malyngamide 3 belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Malyngamide 3 is found in Lyngbya majuscula. Malyngamide 3 was first documented in 2011 (PMID: 21341718). Based on a literature review very few articles have been published on Malyngamide 3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

 85 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.8109    1.2327   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.4357   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.5572   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7858    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.1969    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.5428    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    0.3024    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    0.5430    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    0.5928    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223   -1.8826    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114   -2.2507    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8500   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -2.4994    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5386   -0.6074    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978    0.9702    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -0.0361    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.7458   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -3.5540    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -3.7136   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 32 78  1  0
 32 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
M  END


  Mrv1652307012120343D          

 85 84  0  0  0  0            999 V2000
  -11.3634    0.7211    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0479    0.3325    1.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.2249    2.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6654   -0.1790    1.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3304    0.8440    0.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0261    0.4755   -0.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0719   -0.8059   -0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9128   -1.3547   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3530   -0.6461   -2.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6697    0.6051   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    1.3518   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.6367   -1.9185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1807    2.6303   -1.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3700    1.5667   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    0.6123   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.6956   -2.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    2.8114   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.7404   -2.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2622   -0.3567   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -1.5783   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -1.8943   -3.5335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.0012   -0.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5156   -1.0159    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -2.1856    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -0.5259    1.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7740   -0.5160    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -0.9235   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -0.0450    1.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -0.0226    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6561   -1.4184    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6145   -2.1390    2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741   -1.4399    0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0481   -0.8008    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   -0.3570    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3477   -0.6751    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658   -0.0471    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.8966   -0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -3.2691   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6321   -0.1186    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1288    0.8756    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1887    1.6779    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8581    1.2024    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1589   -0.5631    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1794   -0.4548    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7332    1.2694    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -1.1347    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -0.3514    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    0.9227   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    1.8606    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    1.3602   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    0.4855    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732   -1.6512   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -0.7880   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -2.3276   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.6670   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.3731   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.9808   -3.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.9661   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    3.5046   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    2.7952   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    3.6123   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    2.3308   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.7448   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    2.8685   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    3.7890   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.2738   -3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.2327   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.4357   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.5572   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7858    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.1969    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.5428    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    0.3024    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    0.5430    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    0.5928    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223   -1.8826    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114   -2.2507    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8500   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -2.4994    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5386   -0.6074    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978    0.9702    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -0.0361    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.7458   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -3.5540    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -3.7136   -1.5436 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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])N([H])C(=O)C([H])([H])C(=O)C([H])([H])C(=C(/[H])Cl)\C([H])([H])N(C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H47ClN2O7/c1-5-6-7-8-10-13-25(37-3)14-11-9-12-15-27(35)31(2)21-22(19-29)16-23(32)17-26(34)30-20-24(33)18-28(36)38-4/h9,11,19,24-25,33H,5-8,10,12-18,20-21H2,1-4H3,(H,30,34)/b11-9+,22-19-/t24-,25+/m1/s1

> <INCHI_KEY>
FGRVZQUFZGRBFK-RBZBVOEWSA-N

> <FORMULA>
C28H47ClN2O7

> <MOLECULAR_WEIGHT>
559.14

> <EXACT_MASS>
558.3071796

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.478411878570796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-4-[(5Z)-6-chloro-5-{[(4E,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enamido]-3-hydroxybutanoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.1876193866666647

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.618859319093453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.523720262014775

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7267749753058398

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000001

> <JCHEM_REFRACTIVITY>
149.67689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malyngamide 3

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 84  0  0  0  0  0  0  0  0999 V2000
  -11.3634    0.7211    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0479    0.3325    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9415    0.2249    2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -0.1790    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    0.8440    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.4755   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -0.8059   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -1.3547   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3530   -0.6461   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6051   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    1.3518   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.6367   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    2.6303   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2622   -0.3567   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6561   -1.4184    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6145   -2.1390    2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741   -1.4399    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0481   -0.8008    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   -0.3570    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3477   -0.6751    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658   -0.0471    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.8966   -0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -3.2691   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6321   -0.1186    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1288    0.8756    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1887    1.6779    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8581    1.2024    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1589   -0.5631    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1794   -0.4548    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7332    1.2694    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -1.1347    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -0.3514    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    0.9227   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    1.8606    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    1.3602   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    0.4855    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732   -1.6512   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -0.7880   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -2.3276   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.6670   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.3731   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.9808   -3.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.9661   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    3.5046   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    2.7952   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    3.6123   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    2.3308   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.7448   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    2.8685   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    3.7890   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.2738   -3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.2327   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.4357   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.5572   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.7858    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.1969    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.5428    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    0.3024    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    0.5430    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    0.5928    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223   -1.8826    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114   -2.2507    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8500   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -2.4994    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5386   -0.6074    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978    0.9702    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -0.0361    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.7458   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -3.5540    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -3.7136   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 16 18  1  0
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 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
  1 39  1  0
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 38 83  1  0
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 38 85  1  0
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     -11.363   0.721   2.078  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.048   0.333   1.382  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.941   0.225   2.401  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.665  -0.179   1.670  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.330   0.844   0.648  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.026   0.476  -0.069  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.072  -0.806  -0.750  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.913  -1.355  -1.517  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.353  -0.646  -2.645  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.670   0.605  -2.660  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.259   1.352  -1.669  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.571   2.637  -1.919  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.181   2.630  -1.348  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.370   1.567  -2.029  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.942   0.612  -2.594  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.037   1.696  -2.004  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.677   2.811  -1.313  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.870   0.740  -2.680  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.262  -0.357  -1.698  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.888  -1.578  -2.036  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       0.996  -1.894  -3.534  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       3.029  -0.001  -0.508  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.516  -1.016   0.395  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.300  -2.186   0.313  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.388  -0.526   1.553  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.774  -0.516   1.048  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.003  -0.924  -0.112  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.811  -0.045   1.878  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.175  -0.023   1.411  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.656  -1.418   1.139  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.614  -2.139   2.336  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.974  -1.440   0.449  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.048  -0.801   1.219  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.838  -0.357   2.366  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.348  -0.675   0.670  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.366  -0.047   1.443  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.947  -1.897  -0.633  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.913  -3.269  -0.632  0.00  0.00           C+0
HETATM   39  H   UNK     0     -11.632  -0.119   2.721  0.00  0.00           H+0
HETATM   40  H   UNK     0     -12.129   0.876   1.279  0.00  0.00           H+0
HETATM   41  H   UNK     0     -11.189   1.678   2.620  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.858   1.202   0.685  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.159  -0.563   0.773  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.179  -0.455   3.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.733   1.269   2.778  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.909  -1.135   1.113  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.845  -0.351   2.394  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.087   0.923  -0.166  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.186   1.861   1.063  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.837   1.360  -0.719  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.255   0.486   0.725  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.373  -1.651  -0.029  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.007  -0.788  -1.422  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.363  -2.328  -1.960  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.180  -0.667  -3.472  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.613  -1.373  -3.181  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.467   0.981  -3.725  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.418   0.966  -0.665  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.156   3.505  -1.520  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.535   2.795  -3.033  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.690   3.612  -1.384  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.185   2.331  -0.263  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.777   2.745  -1.360  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.388   2.869  -0.244  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.309   3.789  -1.744  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.405   0.274  -3.540  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.811   1.233  -3.063  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.096  -2.436  -1.434  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.950   0.557  -0.889  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.510   0.786   0.111  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.233  -1.197   2.403  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.138   0.543   1.790  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.594   0.302   2.865  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.801   0.543   2.138  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.176   0.593   0.455  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.922  -1.883   0.415  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.511  -2.251   2.722  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.860  -0.850  -0.499  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.234  -2.499   0.230  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.539  -0.607   2.379  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.998   0.970   1.661  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.283  -0.036   0.796  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.877  -3.746  -0.343  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.221  -3.554   0.217  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.458  -3.714  -1.544  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   37   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   57                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66   67                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20                                                            
CONECT   22   19   23   69   70                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   71   72                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   73                                                  
CONECT   29   28   30   74   75                                             
CONECT   30   29   31   32   76                                             
CONECT   31   30   77                                                       
CONECT   32   30   33   78   79                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   80   81   82                                             
CONECT   37    8   38                                                       
CONECT   38   37   83   84   85                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  168    0
END

RDKit          3D

85 84  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5Z)-6-Chloro-N-[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]-5-{[(4E,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enimidate	Generator

Chemical Formula

C₂₈H₄₇ClN₂O₇

Average Mass

559.1400 Da

Monoisotopic Mass

558.30718 Da

IUPAC Name

methyl (3R)-4-[(5Z)-6-chloro-5-{[(4E,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enamido]-3-hydroxybutanoate

Traditional Name

malyngamide 3

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC

InChI Identifier

InChI=1S/C28H47ClN2O7/c1-5-6-7-8-10-13-25(37-3)14-11-9-12-15-27(35)31(2)21-22(19-29)16-23(32)17-26(34)30-20-24(33)18-28(36)38-4/h9,11,19,24-25,33H,5-8,10,12-18,20-21H2,1-4H3,(H,30,34)/b11-9+,22-19-/t24-,25+/m1/s1

InChI Key

FGRVZQUFZGRBFK-RBZBVOEWSA-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
Lyngbya majuscula	NPAtlas	21341718

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acid methyl ester
Fatty amide
Hydroxy acid
Fatty acyl
N-acyl-amine
1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Methyl ester
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Haloalkene
Vinyl halide
Vinyl chloride
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Chloroalkene
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organonitrogen compound (CHEBI:67315 )
organooxygen compound (CHEBI:67315 )

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	4.17	ALOGPS
logP	3.19	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.24 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	149.68 m³·mol⁻¹	ChemAxon
Polarizability	62.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003323

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26346930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52952438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gunasekera SP, Owle CS, Montaser R, Luesch H, Paul VJ: Malyngamide 3 and cocosamides A and B from the marine cyanobacterium Lyngbya majuscula from Cocos Lagoon, Guam. J Nat Prod. 2011 Apr 25;74(4):871-6. doi: 10.1021/np1008015. Epub 2011 Feb 22. [PubMed:21341718 ]

Showing NP-Card for Malyngamide 3 (NP0009782)

MOL for NP0009782 (Malyngamide 3)

3D MOL for NP0009782 (Malyngamide 3)

3D SDF for NP0009782 (Malyngamide 3)

3D-SDF for NP0009782 (Malyngamide 3)

PDB for NP0009782 (Malyngamide 3)

3D PDB for NP0009782 (Malyngamide 3)

SMILES for NP0009782 (Malyngamide 3)

INCHI for NP0009782 (Malyngamide 3)

Structure for NP0009782 (Malyngamide 3)

3D Structure for NP0009782 (Malyngamide 3)