NP-MRD: Showing NP-Card for luminmycin D (NP0037068)

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Record Information

Version

2.0

Created at

2021-06-20 20:04:45 UTC

Updated at

2021-06-30 00:09:03 UTC

NP-MRD ID

NP0037068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luminmycin D

Provided By

JEOL Database JEOL Logo

Description

luminmycin D is found in Photorhabdus asymbiotica. luminmycin D was first documented in 2012 (Theodore, C. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122043D          

 83 83  0  0  0  0            999 V2000
   -6.0817    4.6873   -7.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    5.0692   -6.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5496    6.3014   -6.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    3.9176   -5.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4540    2.6859   -5.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6834    1.6376   -4.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5190    1.0108   -5.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1715   -4.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756    0.2248   -3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.1757   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
   -6.0817    4.6873   -7.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    5.0692   -6.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5496    6.3014   -6.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    3.9176   -5.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    2.6859   -5.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    1.6376   -4.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.0108   -5.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1715   -4.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.2248   -3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.1757   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1218   -4.5193    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -5.0914    5.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -5.8850    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -4.0700    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -1.9550    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -3.7204    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.9583    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.9219   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.2705    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    3.9993    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    5.7695    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    4.7165    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    4.5910   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    3.3282    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 12 11  2  0
 29 28  2  0
 11 10  1  0
 24 23  1  0
 17 18  2  0
 23 22  1  0
 16 35  1  0
 32 33  1  0
 35 37  1  0
 21 20  1  0
 35 36  1  0
 20 33  1  0
 13 14  2  0
 26 25  1  0
 10  9  2  0
 20 19  1  0
  9  8  1  0
 25 24  1  0
  8  7  1  0
 19 17  1  0
  7  6  1  0
 30 29  1  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
 22 21  1  0
  4  2  1  0
 16 15  1  0
 33 34  2  0
 28 26  1  0
 26 27  2  0
 15 13  1  0
 30 31  1  0
  2  1  1  0
 13 12  1  0
  2  3  1  0
 24 69  1  0
 24 70  1  0
 23 67  1  0
 23 68  1  0
 22 65  1  0
 22 66  1  0
 21 63  1  0
 21 64  1  0
 28 72  1  0
 25 71  1  0
 30 74  1  6
 29 73  1  0
 32 78  1  0
 20 62  1  1
 19 61  1  0
 16 60  1  6
 15 59  1  0
 12 58  1  0
 11 57  1  0
 10 56  1  0
 35 79  1  1
 37 83  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
  9 55  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  2 41  1  1
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  END


  Mrv1652306202122043D          

 83 83  0  0  0  0            999 V2000
   -6.0817    4.6873   -7.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    5.0692   -6.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5496    6.3014   -6.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    3.9176   -5.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4540    2.6859   -5.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6834    1.6376   -4.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5190    1.0108   -5.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1715   -4.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756    0.2248   -3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.1757   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.5555   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.4969   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.8441   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.2593   -0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    1.8442    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.2988    1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3797    1.3415    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.6332    3.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.1148    2.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.9132    3.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3710   -1.6019    3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3197   -2.0938    4.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3563   -3.2397    5.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4282   -4.5625    4.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8027   -4.9844    4.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -5.2315    3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -5.5422    3.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -5.0809    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -4.0448    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.8072    1.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8799   -2.8568    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.6429    2.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -1.8860    3.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -2.0084    4.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    3.7399    1.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0593    4.7564    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    3.8661    1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    3.8876   -7.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072    5.5437   -8.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    4.3489   -8.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    5.3366   -5.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    6.0982   -7.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    6.6158   -5.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    7.1432   -6.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    3.6365   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    4.2778   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383    2.2184   -6.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    3.0002   -4.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    0.8477   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    2.0970   -3.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    0.6533   -6.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.7682   -5.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.6523   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -0.9267   -4.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.5510   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.1575   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.8796   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    0.1184   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.3252   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    2.2431    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.0630    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.3851    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.8888    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -2.4277    2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -1.2447    5.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -2.4091    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -2.9265    5.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -3.4160    6.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -5.3541    5.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -4.5193    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -5.0914    5.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -5.8850    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -4.0700    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -1.9550    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -3.7204    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.9583    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.9219   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.2705    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    3.9993    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    5.7695    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    4.7165    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    4.5910   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    3.3282    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 12 11  2  0  0  0  0
 29 28  2  0  0  0  0
 11 10  1  0  0  0  0
 24 23  1  0  0  0  0
 17 18  2  0  0  0  0
 23 22  1  0  0  0  0
 16 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 37  1  0  0  0  0
 21 20  1  0  0  0  0
 35 36  1  0  0  0  0
 20 33  1  0  0  0  0
 13 14  2  0  0  0  0
 26 25  1  0  0  0  0
 10  9  2  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
 25 24  1  0  0  0  0
  8  7  1  0  0  0  0
 19 17  1  0  0  0  0
  7  6  1  0  0  0  0
 30 29  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
 22 21  1  0  0  0  0
  4  2  1  0  0  0  0
 16 15  1  0  0  0  0
 33 34  2  0  0  0  0
 28 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 13  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 28 72  1  0  0  0  0
 25 71  1  0  0  0  0
 30 74  1  6  0  0  0
 29 73  1  0  0  0  0
 32 78  1  0  0  0  0
 20 62  1  1  0  0  0
 19 61  1  0  0  0  0
 16 60  1  6  0  0  0
 15 59  1  0  0  0  0
 12 58  1  0  0  0  0
 11 57  1  0  0  0  0
 10 56  1  0  0  0  0
 35 79  1  1  0  0  0
 37 83  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
  9 55  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  2 41  1  1  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(\C([H])=C([H])/C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N4O5/c1-20(2)14-10-8-6-5-7-9-11-16-25(35)32-26(22(4)33)28(37)31-23-15-12-13-19-29-24(34)18-17-21(3)30-27(23)36/h7,9,11,16-18,20-23,26,33H,5-6,8,10,12-15,19H2,1-4H3,(H,29,34)(H,30,36)(H,31,37)(H,32,35)/b9-7+,16-11+,18-17-/t21-,22+,23-,26-/m0/s1

> <INCHI_KEY>
LDVOKBNDYUGJCS-XWXGUIFISA-N

> <FORMULA>
C28H46N4O5

> <MOLECULAR_WEIGHT>
518.699

> <EXACT_MASS>
518.346820597

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.32244714832285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3Z,5S,8S)-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]-11-methyldodeca-2,4-dienamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.5988444153333328

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.329181872489233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.32296105774969

> <JCHEM_PKA_STRONGEST_BASIC>
0.003235439753395686

> <JCHEM_POLAR_SURFACE_AREA>
136.63

> <JCHEM_REFRACTIVITY>
147.7237

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3Z,5S,8S)-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]-11-methyldodeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
   -6.0817    4.6873   -7.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    5.0692   -6.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5496    6.3014   -6.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    3.9176   -5.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    2.6859   -5.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    1.6376   -4.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.0108   -5.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1715   -4.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    0.2248   -3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.1757   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.5555   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.4969   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.8441   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.2593   -0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    1.8442    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.2988    1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3797    1.3415    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.6332    3.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.1148    2.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7546    1.7682   -5.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.6523   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -0.9267   -4.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.5510   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.1575   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.8796   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2442   -3.4160    6.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -5.3541    5.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -4.5193    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -5.0914    5.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -5.8850    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5353   -3.7204    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.9583    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.9219   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.2705    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    3.9993    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    5.7695    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    4.7165    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    4.5910   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    3.3282    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  2  0
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  3 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.082   4.687  -7.603  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.438   5.069  -6.270  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.550   6.301  -6.458  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.612   3.918  -5.665  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.454   2.686  -5.316  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.683   1.638  -4.505  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.519   1.011  -5.279  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.871  -0.172  -4.549  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.176   0.225  -3.276  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.845   0.176  -3.110  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.197   0.556  -1.875  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.133   0.497  -1.711  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.825   0.844  -0.450  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.854   0.259  -0.126  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.268   1.844   0.289  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.849   2.299   1.552  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.380   1.341   2.664  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.483   1.633   3.454  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.007   0.115   2.658  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.728  -0.913   3.660  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.371  -1.602   3.431  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.320  -2.094   4.710  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.356  -3.240   5.469  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.428  -4.563   4.698  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.803  -4.984   4.488  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.469  -5.231   3.330  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.655  -5.542   3.317  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.722  -5.081   2.070  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.893  -4.045   1.232  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.755  -2.807   1.339  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.880  -2.857   0.309  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.309  -2.643   2.670  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.921  -1.886   3.734  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.555  -2.008   4.788  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.405   3.740   1.876  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.059   4.756   0.948  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.017   3.866   1.721  0.00  0.00           O+0
HETATM   38  H   UNK     0      -6.817   3.888  -7.476  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.607   5.544  -8.040  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.330   4.349  -8.325  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.237   5.337  -5.566  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.731   6.098  -7.157  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.112   6.616  -5.505  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.130   7.143  -6.851  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.816   3.636  -6.365  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.119   4.278  -4.753  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.838   2.218  -6.229  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.325   3.000  -4.727  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.386   0.848  -4.212  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.320   2.097  -3.578  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.887   0.653  -6.249  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.755   1.768  -5.489  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.161  -0.652  -5.233  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.631  -0.927  -4.314  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.816   0.551  -2.459  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.213  -0.158  -3.931  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.844   0.880  -1.063  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.790   0.118  -2.488  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.428   2.325  -0.014  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.943   2.243   1.494  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.706  -0.063   1.936  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.693  -0.385   4.622  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.319  -0.889   2.962  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.445  -2.428   2.725  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.436  -1.245   5.395  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.338  -2.409   4.447  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.341  -2.926   5.830  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.244  -3.416   6.372  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.029  -5.354   5.302  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.122  -4.519   3.755  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.392  -5.091   5.307  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.032  -5.885   1.841  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.298  -4.070   0.319  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.111  -1.955   1.116  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.535  -3.720   0.473  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.503  -1.958   0.372  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.482  -2.922  -0.710  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.074  -3.271   2.913  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.656   3.999   2.911  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.731   5.769   1.204  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.150   4.716   1.020  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.769   4.591  -0.096  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.409   3.328   2.442  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3   41                                             
CONECT    3    2   42   43   44                                             
CONECT    4    5    2   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    8    6   51   52                                             
CONECT    8    9    7   53   54                                             
CONECT    9   10    8   55                                                  
CONECT   10   11    9   56                                                  
CONECT   11   12   10   57                                                  
CONECT   12   11   13   58                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13                                                            
CONECT   15   16   13   59                                                  
CONECT   16   35   17   15   60                                             
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   61                                                  
CONECT   20   21   33   19   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   23   21   65   66                                             
CONECT   23   24   22   67   68                                             
CONECT   24   23   25   69   70                                             
CONECT   25   26   24   71                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   29   26   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   32   29   31   74                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   33   78                                                  
CONECT   33   32   20   34                                                  
CONECT   34   33                                                            
CONECT   35   16   37   36   79                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   83                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

RDKit          3D

83 83  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆N₄O₅

Average Mass

518.6990 Da

Monoisotopic Mass

518.34682 Da

IUPAC Name

(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3Z,5S,8S)-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]-11-methyldodeca-2,4-dienamide

Traditional Name

(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3Z,5S,8S)-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]-11-methyldodeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(\C([H])=C([H])/C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H46N4O5/c1-20(2)14-10-8-6-5-7-9-11-16-25(35)32-26(22(4)33)28(37)31-23-15-12-13-19-29-24(34)18-17-21(3)30-27(23)36/h7,9,11,16-18,20-23,26,33H,5-6,8,10,12-15,19H2,1-4H3,(H,29,34)(H,30,36)(H,31,37)(H,32,35)/b9-7+,16-11+,18-17-/t21-,22+,23-,26-/m0/s1

InChI Key

LDVOKBNDYUGJCS-XWXGUIFISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Photorhabdus asymbiotica	JEOL database	Theodore, C. M., et al, J. Nat. Prod. 75, 1999 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	2.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	0.0032	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.63 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.72 m³·mol⁻¹	ChemAxon
Polarizability	58.32 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

Theodore, C. M., et al. (2012). Theodore, C. M., et al, J. Nat. Prod. 75, 1999 (2012). J. Nat. Prod..

Showing NP-Card for luminmycin D (NP0037068)

MOL for NP0037068 (luminmycin D)

3D MOL for NP0037068 (luminmycin D)

3D SDF for NP0037068 (luminmycin D)

3D-SDF for NP0037068 (luminmycin D)

PDB for NP0037068 (luminmycin D)

3D PDB for NP0037068 (luminmycin D)

SMILES for NP0037068 (luminmycin D)

INCHI for NP0037068 (luminmycin D)

Structure for NP0037068 (luminmycin D)

3D Structure for NP0037068 (luminmycin D)