NP-MRD: Showing NP-Card for Luminmycin A (NP0011025)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 20:50:28 UTC

Updated at

2021-07-15 17:07:45 UTC

NP-MRD ID

NP0011025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luminmycin A

Provided By

NPAtlas

Description

Luminmycin A is found in Photorhabdus luminescens. It was first documented in 2012 (PMID: 22909174). Based on a literature review very few articles have been published on (2E,4E)-N-[(1S,2R)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-methyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]dodeca-2,4-dienimidic acid (PMID: 22544021) (PMID: 32123742) (PMID: 23095088).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

 80 80  0  0  0  0            999 V2000
   11.9959   -0.0825   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -0.8506   -2.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7509   -0.6311   -0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4624    0.8124   -0.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6467    1.3021    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2785    0.8114    0.4980 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364   -0.6004    0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.8076    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.1192    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.1683    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.7557    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.5615    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.6084    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.6747    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9140    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9170   -0.3424    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3052   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.4150    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.1896   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6316   -0.8656   -1.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6591   -0.1968   -2.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7805   -1.0850   -3.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1572   -0.5537   -2.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0378    0.8480   -2.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5664    1.5235   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651    2.8094   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.9801   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2382    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1389    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6218   -0.8862    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9780    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.1780   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.3741   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6591    2.8911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411    0.7615    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.9197    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -0.7030   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    0.8516   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.1326   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -0.5016   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.9336   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -1.1184   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.2019   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.4102   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    1.1936   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    2.4487    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.1271    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4343    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.0320   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -1.3698    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.7780    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.8010    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.1188    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1668    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.7518    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.4688    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0675    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.7070   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2498   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.7539   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6542   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.2665   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -1.2855   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -2.0860   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7800   -0.6442   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6388   -1.1267   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.3926   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591    1.1886    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -0.1109    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.8905   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.7577    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.2034    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.1522    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    1.7797    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.3861    3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.8446    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9212    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.4998    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.4407    3.8318 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  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 19  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  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 18 58  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  1  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END

     RDKit          3D

 80 80  0  0  0  0  0  0  0  0999 V2000
   11.9959   -0.0825   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -0.8506   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509   -0.6311   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.8124   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    1.3021    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.8114    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364   -0.6004    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8076    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.1192    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.1683    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.7557    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.5615    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.6084    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.6747    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9140    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9170   -0.3424    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3052   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.4150    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.1896   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6316   -0.8656   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.1968   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -1.0850   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.5537   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0378    0.8480   -2.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5664    1.5235   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651    2.8094   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.9801   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2382    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1389    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6218   -0.8862    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9780    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.1780   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.3741   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6591    2.8911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411    0.7615    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.9197    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -0.7030   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    0.8516   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.1326   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -0.5016   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.9336   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -1.1184   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.2019   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.4102   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    1.1936   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    2.4487    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.1271    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4343    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.0320   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -1.3698    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.7780    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.8010    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.1188    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1668    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.7518    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.4688    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0675    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.7070   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2498   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.7539   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6542   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.2665   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -1.2855   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -2.0860   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7800   -0.6442   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6388   -1.1267   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.3926   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591    1.1886    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -0.1109    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.8905   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.7577    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.2034    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.1522    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    1.7797    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.3861    3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.8446    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9212    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.4998    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.4407    3.8318 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 32 19  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  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  6
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 34 76  1  1
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
M  END


  Mrv1652307012121353D          

 80 80  0  0  0  0            999 V2000
   11.9959   -0.0825   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -0.8506   -2.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7509   -0.6311   -0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4624    0.8124   -0.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6467    1.3021    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2785    0.8114    0.4980 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364   -0.6004    0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5491   -0.8076    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.1192    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.1683    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.7557    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.5615    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.6084    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.6747    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9140    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9170   -0.3424    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3052   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.4150    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.1896   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6316   -0.8656   -1.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6591   -0.1968   -2.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7805   -1.0850   -3.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1572   -0.5537   -2.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0378    0.8480   -2.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5664    1.5235   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651    2.8094   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.9801   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2382    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1389    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6218   -0.8862    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9780    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.1780   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.3741   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6591    2.8911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411    0.7615    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.9197    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -0.7030   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    0.8516   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.1326   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -0.5016   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.9336   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -1.1184   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.2019   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.4102   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    1.1936   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    2.4487    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.1271    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4343    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.0320   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -1.3698    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.7780    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.8010    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.1188    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1668    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.7518    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.4688    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0675    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.7070   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2498   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.7539   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6542   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.2665   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -1.2855   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -2.0860   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7800   -0.6442   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6388   -1.1267   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.3926   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591    1.1886    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -0.1109    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.8905   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.7577    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.2034    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.1522    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    1.7797    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.3861    3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.8446    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9212    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.4998    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.4407    3.8318 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  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 19  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  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 18 58  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  1  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011025

> <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])([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/C27H44N4O5/c1-4-5-6-7-8-9-10-11-12-16-24(34)31-25(21(3)32)27(36)30-22-15-13-14-19-28-23(33)18-17-20(2)29-26(22)35/h10-12,16-18,20-22,25,32H,4-9,13-15,19H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/b11-10+,16-12+,18-17-/t20-,21+,22-,25-/m0/s1

> <INCHI_KEY>
CXVPCSSIDACGGV-KNTXCBEDSA-N

> <FORMULA>
C27H44N4O5

> <MOLECULAR_WEIGHT>
504.672

> <EXACT_MASS>
504.331170533

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.029343691726865

> <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]dodeca-2,4-dienamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.3118253190000013

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.329181872489247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.322961057749694

> <JCHEM_PKA_STRONGEST_BASIC>
0.003235439753400682

> <JCHEM_POLAR_SURFACE_AREA>
136.63

> <JCHEM_REFRACTIVITY>
143.1751

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-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]dodeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 80  0  0  0  0  0  0  0  0999 V2000
   11.9959   -0.0825   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -0.8506   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509   -0.6311   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.8124   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    1.3021    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.8114    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364   -0.6004    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8076    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.1192    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.1683    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.7557    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.5615    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.6084    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.6747    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9140    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9170   -0.3424    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3052   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.4150    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.1896   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6316   -0.8656   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.1968   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -1.0850   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.5537   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0378    0.8480   -2.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5664    1.5235   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651    2.8094   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.9801   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2382    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1389    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6218   -0.8862    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9780    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.1780   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.3741   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6591    2.8911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411    0.7615    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.9197    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -0.7030   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    0.8516   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.1326   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -0.5016   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.9336   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -1.1184   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.2019   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.4102   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    1.1936   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    2.4487    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.1271    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4343    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.0320   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -1.3698    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.7780    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.8010    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.1188    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1668    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.7518    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.4688    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0675    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.7070   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2498   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.7539   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6542   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.2665   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -1.2855   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -2.0860   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7800   -0.6442   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6388   -1.1267   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.3926   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591    1.1886    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -0.1109    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.8905   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.7577    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.2034    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.1522    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    1.7797    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.3861    3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.8446    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9212    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.4998    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.4407    3.8318 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 32 19  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  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  6
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 34 76  1  1
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  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      11.996  -0.083  -1.827  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.730  -0.851  -2.088  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.751  -0.631  -0.904  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.462   0.812  -0.808  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.647   1.302   0.305  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.279   0.811   0.498  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.036  -0.600   0.872  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.549  -0.808   1.029  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.657   0.119   0.863  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.215  -0.168   1.036  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.325   0.756   0.871  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.891   0.562   1.020  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.186   1.608   0.810  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.337  -0.675   1.367  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.077  -0.914   1.513  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.917  -0.342   0.453  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.358   0.305  -0.511  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.320  -0.415   0.345  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.053   0.190  -0.741  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.632  -0.866  -1.696  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.659  -0.197  -2.581  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.781  -1.085  -3.004  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.157  -0.554  -2.667  0.00  0.00           C+0
HETATM   24  N   UNK     0      -8.038   0.848  -2.370  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.566   1.524  -1.252  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.565   2.809  -1.365  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.099   0.980  -0.033  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.442   0.238   0.837  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.018  -0.139   0.658  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.622  -0.886   1.941  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.143   0.978   0.540  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.062   1.178  -0.322  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.960   2.374  -0.788  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.561  -0.659   2.891  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.241   0.762   3.313  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.910  -0.920   3.003  0.00  0.00           O+0
HETATM   37  H   UNK     0      12.887  -0.703  -2.087  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.048   0.852  -2.403  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.108   0.133  -0.725  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.239  -0.502  -3.001  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.911  -1.934  -2.162  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.134  -1.118  -0.028  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.848  -1.202  -1.281  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.451   1.410  -0.825  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.011   1.194  -1.802  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.627   2.449   0.262  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.187   1.127   1.305  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.766   1.434   1.313  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.623   1.032  -0.408  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.439  -1.370   0.238  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.490  -0.778   1.903  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.215  -1.801   1.299  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.922   1.119   0.598  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.926  -1.167   1.305  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.678   1.752   0.599  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.014  -1.469   1.531  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.175  -2.067   1.367  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.868  -0.922   1.045  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.275   0.707  -1.377  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.804  -1.250  -2.347  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.011  -1.754  -1.157  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.054   0.654  -1.976  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.113   0.267  -3.432  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.671  -1.286  -4.092  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.693  -2.086  -2.508  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.780  -0.644  -3.593  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.639  -1.127  -1.851  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.490   1.393  -3.115  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.159   1.189   0.245  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.994  -0.111   1.729  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.974  -0.891  -0.121  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.005  -1.758   1.693  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.022  -0.203   2.565  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.510  -1.152   2.549  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.354   1.780   1.217  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.001  -1.386   3.557  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.660   0.845   4.358  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.172   0.921   3.399  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.753   1.500   2.689  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.229  -0.441   3.832  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56                                                  
CONECT   15   14   16   34   57                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   58                                                  
CONECT   19   18   20   32   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   23   64   65                                             
CONECT   23   22   24   66   67                                             
CONECT   24   23   25   68                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   69                                                  
CONECT   28   27   29   70                                                  
CONECT   29   28   30   31   71                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   75                                                  
CONECT   32   31   33   19                                                  
CONECT   33   32                                                            
CONECT   34   15   35   36   76                                             
CONECT   35   34   77   78   79                                             
CONECT   36   34   80                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  160    0
END

RDKit          3D

80 80  0  0  0  0  0  0  0  0999 V2000
   11.9959   -0.0825   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -0.8506   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509   -0.6311   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.8124   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    1.3021    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.8114    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364   -0.6004    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8076    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.1192    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.1683    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.7557    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.5615    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.6084    0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.6747    1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.9140    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9170   -0.3424    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.3052   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.4150    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.1896   -0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6316   -0.8656   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.1968   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -1.0850   -3.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.5537   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0378    0.8480   -2.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5664    1.5235   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5651    2.8094   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.9801   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2382    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1389    0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6218   -0.8862    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.9780    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.1780   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.3741   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6591    2.8911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411    0.7615    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.9197    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -0.7030   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480    0.8516   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.1326   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -0.5016   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.9336   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -1.1184   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.2019   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508    1.4102   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    1.1936   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    2.4487    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.1271    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.4343    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.0320   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -1.3698    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.7780    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.8010    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.1188    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.1668    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.7518    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.4688    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0675    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.7070   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2498   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.7539   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6542   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.2665   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707   -1.2855   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -2.0860   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7800   -0.6442   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6388   -1.1267   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.3926   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591    1.1886    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -0.1109    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745   -0.8905   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.7577    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.2034    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.1522    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    1.7797    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -1.3861    3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.8446    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9212    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.4998    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.4407    3.8318 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 32 19  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  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  6
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 34 76  1  1
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-N-[(1S,2R)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-methyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]dodeca-2,4-dienimidate	Generator

Chemical Formula

C₂₇H₄₄N₄O₅

Average Mass

504.6720 Da

Monoisotopic Mass

504.33117 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]dodeca-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]dodeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C=C\C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)\C=C/[C@H](C)NC1=O

InChI Identifier

InChI=1S/C27H44N4O5/c1-4-5-6-7-8-9-10-11-12-16-24(34)31-25(21(3)32)27(36)30-22-15-13-14-19-28-23(33)18-17-20(2)29-26(22)35/h10-12,16-18,20-22,25,32H,4-9,13-15,19H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/b11-10+,16-12+,18-17-/t20-,21+,22-,25-/m0/s1

InChI Key

CXVPCSSIDACGGV-KNTXCBEDSA-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
Photorhabdus luminescens	NPAtlas	22909174

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	3.04	ALOGPS
logP	2.31	ChemAxon
logS	-5	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	143.18 m³·mol⁻¹	ChemAxon
Polarizability	58.03 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

NPAtlas ID

NPA001451

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154573711

PDB ID

Not Available

ChEBI ID

156322

Good Scents ID

Not Available

References

General References

Fu J, Bian X, Hu S, Wang H, Huang F, Seibert PM, Plaza A, Xia L, Muller R, Stewart AF, Zhang Y: Full-length RecE enhances linear-linear homologous recombination and facilitates direct cloning for bioprospecting. Nat Biotechnol. 2012 May;30(5):440-6. doi: 10.1038/nbt.2183. [PubMed:22544021 ]
Bian X, Plaza A, Zhang Y, Muller R: Luminmycins A-C, cryptic natural products from Photorhabdus luminescens identified by heterologous expression in Escherichia coli. J Nat Prod. 2012 Sep 28;75(9):1652-5. doi: 10.1021/np300444e. Epub 2012 Aug 21. [PubMed:22909174 ]
Pawar A, Basler M, Goebel H, Alvarez Salinas GO, Groettrup M, Bottcher T: Competitive Metabolite Profiling of Natural Products Reveals Subunit Specific Inhibitors of the 20S Proteasome. ACS Cent Sci. 2020 Feb 26;6(2):241-246. doi: 10.1021/acscentsci.9b01170. Epub 2020 Jan 21. [PubMed:32123742 ]
Theodore CM, King JB, You J, Cichewicz RH: Production of cytotoxic glidobactins/luminmycins by Photorhabdus asymbiotica in liquid media and live crickets. J Nat Prod. 2012 Nov 26;75(11):2007-11. doi: 10.1021/np300623x. Epub 2012 Oct 24. [PubMed:23095088 ]

Showing NP-Card for Luminmycin A (NP0011025)

MOL for NP0011025 (Luminmycin A)

3D MOL for NP0011025 (Luminmycin A)

3D SDF for NP0011025 (Luminmycin A)

3D-SDF for NP0011025 (Luminmycin A)

PDB for NP0011025 (Luminmycin A)

3D PDB for NP0011025 (Luminmycin A)

SMILES for NP0011025 (Luminmycin A)

INCHI for NP0011025 (Luminmycin A)

Structure for NP0011025 (Luminmycin A)

3D Structure for NP0011025 (Luminmycin A)