NP-MRD: Showing NP-Card for Valactamide A (NP0016703)

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Record Information

Version

2.0

Created at

2021-01-06 01:36:29 UTC

Updated at

2021-07-15 17:23:26 UTC

NP-MRD ID

NP0016703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valactamide A

Provided By

NPAtlas

Description

Valactamide A is found in Aspergillus terreus. Valactamide A was first documented in 2017 (PMID: 28604695).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

 90 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.3471   -3.6474    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.3571    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.8304   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.5369    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.5438    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.3021    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -0.5570    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -0.8920   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.3005   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.8496   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.6831    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675    2.5616   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.0201   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    0.3333   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.7740   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    1.8345    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    3.6297   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    4.3131   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    3.9111    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    3.0389    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.2532    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    3.0454   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    1.4602   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    3.0945    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    4.6092   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    5.0238   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    4.9560   -0.5847 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  9 48  1  1
 10 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  1
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  1
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  1
 33 88  1  0
 33 89  1  0
 33 90  1  0
M  END


  Mrv1652307042107223D          

 90 90  0  0  0  0            999 V2000
    5.2117    3.4687    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    2.3383    1.9297 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8788    2.3840    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0949    2.2258   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    1.2205    0.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5481   -0.0453    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.1655    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -1.6274    2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.9204    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2287   -3.3201    0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1183   -3.0955   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -3.9672    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.3328   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.9090   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.2457   -2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -3.1712   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -4.1430   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -3.4901   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4745   -3.1110    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -2.5552    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8836   -1.1849    0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7835   -1.3789    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.7005   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5281    0.7410   -0.9551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4762    1.5820   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    1.2374   -0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7856    2.1603    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2361    3.5743   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.2008    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119    2.4254   -1.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7543    3.0617   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5957    4.5289   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    2.4836   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    1.4372   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.6508   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    4.1535    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    3.1155    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.0707    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    1.3864    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    2.3252    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.3041    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    1.9522    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    3.1774   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.4432   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    1.4261    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.1446    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -2.0312    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -3.9818    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -2.1112   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -3.1562   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -3.8982   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -3.7356    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -5.0829    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -3.7645    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.3214   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -4.8579   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -4.7524   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -3.6346   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -4.4565   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.5478    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2443   -2.2712    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -3.6474    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.3571    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.8304   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.5369    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.5438    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.3021    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -0.5570    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -0.8920   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.3005   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.8496   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.6831    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675    2.5616   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.0201   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    0.3333   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.7740   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    1.8345    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    3.6297   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    4.3131   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    3.9111    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    3.0389    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.2532    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    3.0454   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    1.4602   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    3.0945    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    4.6092   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    5.0238   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    4.9560   -0.5847 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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35  5  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  6  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  9 48  1  1  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  1  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  6  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  1  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  1  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H54N2O4/c1-11-23(8)27-30(35)36-25(10)13-12-19(4)14-20(5)15-21(6)16-22(7)17-24(9)28(33)31-26(18(2)3)29(34)32-27/h17-23,25-27H,11-16H2,1-10H3,(H,31,33)(H,32,34)/b24-17-/t19-,20+,21-,22-,23-,25+,26+,27+/m1/s1

> <INCHI_KEY>
YHHLNGAZCXMCEW-BUIMVTPSSA-N

> <FORMULA>
C30H54N2O4

> <MOLECULAR_WEIGHT>
506.772

> <EXACT_MASS>
506.408358227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60588265297614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9Z,11R,13R,15S,17R,20S)-3-[(2R)-butan-2-yl]-9,11,13,15,17,20-hexamethyl-6-(propan-2-yl)-1-oxa-4,7-diazacycloicos-9-ene-2,5,8-trione

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
7.255215792666666

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787846177442681

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.51715713642514

> <JCHEM_PKA_STRONGEST_BASIC>
-0.027814006588459228

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
146.9677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9Z,11R,13R,15S,17R,20S)-3-[(2R)-butan-2-yl]-6-isopropyl-9,11,13,15,17,20-hexamethyl-1-oxa-4,7-diazacycloicos-9-ene-2,5,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 90  0  0  0  0  0  0  0  0999 V2000
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    4.2481    2.3383    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1183   -3.0955   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -3.9672    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.3328   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.9090   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6119    2.4254   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7452   -4.7524   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -3.6346   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -4.4565   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.5478    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -3.8219    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.2712    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -3.6474    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.3571    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.8304   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.5369    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.5438    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.3021    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.212   3.469   2.203  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.248   2.338   1.930  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.879   2.384   0.467  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.095   2.226  -0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.933   1.220   0.114  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.548  -0.045   0.375  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.022  -1.165   1.037  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.666  -1.627   2.052  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.789  -1.920   0.724  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.229  -3.320   0.294  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.118  -3.095  -0.936  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.072  -3.967   1.351  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.935  -1.333  -0.252  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.418  -1.909  -1.425  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.618  -1.246  -2.515  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.314  -3.171  -1.526  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.118  -4.143  -2.600  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.326  -3.490  -0.736  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.796  -2.566   0.330  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.474  -3.111   1.696  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.330  -2.555   0.224  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.884  -1.185   0.542  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.784  -1.379   1.771  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.689  -0.701  -0.607  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.528   0.741  -0.955  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.476   1.582  -0.130  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.120   1.237  -0.944  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.786   2.160   0.174  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.236   3.574  -0.161  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.278   2.201   0.319  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.612   2.425  -1.009  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.754   3.062  -0.836  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.596   4.529  -1.262  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.744   2.484  -1.625  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.571   1.437  -1.307  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.038   0.651  -2.166  0.00  0.00           O+0
HETATM   37  H   UNK     0       5.230   4.154   1.336  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.256   3.115   2.359  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.850   4.071   3.066  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.842   1.386   2.060  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.388   2.325   2.595  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.358   3.304   0.173  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.002   1.952   0.184  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.307   3.177  -0.980  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.996   1.443  -1.181  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.031   1.426   0.724  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.551  -0.145   0.018  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.208  -2.031   1.665  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.402  -3.982   0.052  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.970  -2.111  -1.381  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.201  -3.156  -0.635  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.982  -3.898  -1.686  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.124  -3.736   1.164  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.985  -5.083   1.200  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.731  -3.765   2.384  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.645  -0.321  -0.074  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.829  -4.858  -2.137  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.745  -4.752  -2.952  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.623  -3.635  -3.426  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.821  -4.457  -0.877  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.392  -1.548   0.169  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.614  -3.822   1.677  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.244  -2.271   2.385  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.347  -3.647   2.156  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.733  -3.357   0.884  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.629  -2.830  -0.808  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.020  -0.537   0.794  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.120  -1.544   2.643  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.368  -2.302   1.571  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.489  -0.557   1.893  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.766  -0.892  -0.430  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.435  -1.301  -1.527  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.896   0.850  -2.021  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.197   1.683   0.914  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.668   2.562  -0.603  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.457   1.020  -0.138  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.444   0.333  -0.957  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.847   1.774  -1.901  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.180   1.835   1.159  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.601   3.630  -1.190  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.412   4.313  -0.013  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.046   3.911   0.539  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.040   3.039   1.009  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.946   1.253   0.786  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.274   3.045  -1.651  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.459   1.460  -1.525  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.969   3.095   0.240  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.354   4.609  -2.325  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.555   5.024  -0.985  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.173   4.956  -0.585  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4    5   42                                             
CONECT    4    3   43   44   45                                             
CONECT    5    3    6   35   46                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   48                                             
CONECT   10    9   11   12   49                                             
CONECT   11   10   50   51   52                                             
CONECT   12   10   53   54   55                                             
CONECT   13    9   14   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   57   58   59                                             
CONECT   18   16   19   60                                                  
CONECT   19   18   20   21   61                                             
CONECT   20   19   62   63   64                                             
CONECT   21   19   22   65   66                                             
CONECT   22   21   23   24   67                                             
CONECT   23   22   68   69   70                                             
CONECT   24   22   25   71   72                                             
CONECT   25   24   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   28   77   78                                             
CONECT   28   27   29   30   79                                             
CONECT   29   28   80   81   82                                             
CONECT   30   28   31   83   84                                             
CONECT   31   30   32   85   86                                             
CONECT   32   31   33   34   87                                             
CONECT   33   32   88   89   90                                             
CONECT   34   32   35                                                       
CONECT   35   34   36    5                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  180    0
END

RDKit          3D

90 90  0  0  0  0  0  0  0  0999 V2000
    5.2117    3.4687    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    2.3383    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    2.3840    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8499    4.0707    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    1.3864    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8294   -4.8579   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -4.7524   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -3.6346   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -4.4565   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2443   -2.2712    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -3.6474    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.3571    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.8304   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.5369    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
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 34 35  1  0
 35 36  2  0
 35  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  9 48  1  1
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 11 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  6
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 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  1
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
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 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  1
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  1
 33 88  1  0
 33 89  1  0
 33 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₄N₂O₄

Average Mass

506.7720 Da

Monoisotopic Mass

506.40836 Da

IUPAC Name

(3S,6S,9Z,11R,13R,15S,17R,20S)-3-[(2R)-butan-2-yl]-9,11,13,15,17,20-hexamethyl-6-(propan-2-yl)-1-oxa-4,7-diazacycloicos-9-ene-2,5,8-trione

Traditional Name

(3S,6S,9Z,11R,13R,15S,17R,20S)-3-[(2R)-butan-2-yl]-6-isopropyl-9,11,13,15,17,20-hexamethyl-1-oxa-4,7-diazacycloicos-9-ene-2,5,8-trione

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)\C(C)=C/C(C)CC(C)CC(C)CC(C)CCC(C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C30H54N2O4/c1-11-23(8)27-30(35)36-25(10)13-12-19(4)14-20(5)15-21(6)16-22(7)17-24(9)28(33)31-26(18(2)3)29(34)32-27/h17-23,25-27H,11-16H2,1-10H3,(H,31,33)(H,32,34)/b24-17-/t19?,20?,21?,22?,23?,25?,26-,27-/m0/s1

InChI Key

YHHLNGAZCXMCEW-BUIMVTPSSA-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
Aspergillus terreus	NPAtlas	28604695

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.28	ALOGPS
logP	7.26	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-0.028	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.5 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.97 m³·mol⁻¹	ChemAxon
Polarizability	59.61 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Clevenger KD, Bok JW, Ye R, Miley GP, Verdan MH, Velk T, Chen C, Yang K, Robey MT, Gao P, Lamprecht M, Thomas PM, Islam MN, Palmer JM, Wu CC, Keller NP, Kelleher NL: A scalable platform to identify fungal secondary metabolites and their gene clusters. Nat Chem Biol. 2017 Aug;13(8):895-901. doi: 10.1038/nchembio.2408. Epub 2017 Jun 12. [PubMed:28604695 ]

Showing NP-Card for Valactamide A (NP0016703)

MOL for NP0016703 (Valactamide A)

3D MOL for NP0016703 (Valactamide A)

3D SDF for NP0016703 (Valactamide A)

3D-SDF for NP0016703 (Valactamide A)

PDB for NP0016703 (Valactamide A)

3D PDB for NP0016703 (Valactamide A)

SMILES for NP0016703 (Valactamide A)

INCHI for NP0016703 (Valactamide A)

Structure for NP0016703 (Valactamide A)

3D Structure for NP0016703 (Valactamide A)