NP-MRD: Showing NP-Card for Pseudotrienic acid A (NP0006055)

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Record Information

Version

2.0

Created at

2020-12-09 03:08:06 UTC

Updated at

2021-07-15 16:53:43 UTC

NP-MRD ID

NP0006055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudotrienic acid A

Provided By

NPAtlas

Description

(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Pseudotrienic acid A is found in Pseudomonas and Pseudomonas sp. MF381-IODS. Based on a literature review very few articles have been published on (2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

 89 88  0  0  0  0            999 V2000
  -10.4623   -0.5549   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240    0.7595   -0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6494    1.8960   -1.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1720    2.2397   -0.9438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9257    2.5904    0.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5855    3.0793    0.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3253    2.3790    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0680    1.0680    1.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7818   -0.1260    0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3216   -0.4250   -0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0085   -1.5415   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.6033   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.7736   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.9705   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.1086   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -1.9817   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.3947    0.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6097   -1.9364   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.0709   -1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.3295   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.8567   -0.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6976   -2.0108   -1.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6642   -3.0751   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.5694   -1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0531   -2.6680   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -1.5755    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.3485    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -1.8408    1.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.7834    2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1215   -2.1328    2.9715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1719   -1.2403    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -0.2309    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125    0.5935    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.5853    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695    2.4454   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813    3.4287   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    4.3350   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108    5.2251   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191    4.2510   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.0062    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7485   -0.5348   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2413   -1.3238   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0462    0.9853    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2357    0.6112   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2316    2.7878   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8372    1.7634   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9720    3.0804   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6255    1.3243   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444    3.4411    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389    1.7425    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    3.4769    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831    4.0827    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    2.3565   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    3.0717    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    0.8609    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1722    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -0.9937    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -0.0036    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372    0.4147   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782   -2.1912   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.7366    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    0.3094   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.3426   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.1340   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    0.9117   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.5529    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.2944    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -3.5568    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.2074    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.2610   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.1043   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -2.3041   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.9199    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -0.5965   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -3.6309   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -2.4485   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -2.8315   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091   -2.0536    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -0.7548    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -2.4290    2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -2.1315    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -3.2006    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -1.3988    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.0070    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    0.3623    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    1.7430    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    2.2965    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    3.5426   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    3.6041   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 72  1  6  0  0  0
 23 73  1  0  0  0  0
 24 74  1  6  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
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 28 78  1  0  0  0  0
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 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
  -10.4623   -0.5549   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240    0.7595   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6494    1.8960   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1720    2.2397   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.5904    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    3.0793    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    2.3790    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.0680    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.1260    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -0.4250   -0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0085   -1.5415   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.6033   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.7736   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.9705   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.1086   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -1.9817   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.3947    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -1.9364   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.0709   -1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.3295   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.8567   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -2.0108   -1.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6642   -3.0751   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.5694   -1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0531   -2.6680   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -1.5755    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.3485    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -1.8408    1.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.7834    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -2.1328    2.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -1.2403    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -0.2309    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125    0.5935    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.5853    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695    2.4454   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813    3.4287   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    4.3350   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108    5.2251   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191    4.2510   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.0062    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7485   -0.5348   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2413   -1.3238   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0462    0.9853    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2357    0.6112   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2316    2.7878   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8372    1.7634   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9720    3.0804   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6255    1.3243   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444    3.4411    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389    1.7425    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    3.4769    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831    4.0827    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    2.3565   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    3.0717    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    0.8609    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1722    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -0.9937    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -0.0036    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2438   -0.3426   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3474   -3.2006    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -1.3988    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.0070    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    0.3623    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    1.7430    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3677    3.6041   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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 26 27  2  0
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 29 30  1  0
 30 31  1  0
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 36 37  1  0
 37 38  2  0
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  9 58  1  0
 10 59  1  6
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 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
M  END


  Mrv1652307012119023D          

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  3 45  1  0  0  0  0
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  5 50  1  0  0  0  0
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  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
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 13 62  1  0  0  0  0
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 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006055

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/b12-9+,13-10+,18-15+,21-19?,25-20+/t26-,27-,28-/m0/s1

> <INCHI_KEY>
WBVCUTBXBMPSBQ-UQLNNEGESA-N

> <FORMULA>
C31H50N2O6

> <MOLECULAR_WEIGHT>
546.749

> <EXACT_MASS>
546.366887338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02781099450168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-9-[(2S,3R)-3-hydroxy-4-[(3E,7S)-7-hydroxy-4-methylhexadeca-3,5-dienamido]-2-methylbutanamido]nona-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.506884705000002

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.319580891280644

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8912319254523196

> <JCHEM_PKA_STRONGEST_BASIC>
-0.987374069443837

> <JCHEM_POLAR_SURFACE_AREA>
135.95999999999998

> <JCHEM_REFRACTIVITY>
161.74360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-9-[(2S,3R)-3-hydroxy-4-[(3E,7S)-7-hydroxy-4-methylhexadeca-3,5-dienamido]-2-methylbutanamido]nona-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
  -10.4623   -0.5549   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240    0.7595   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6494    1.8960   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1720    2.2397   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.5904    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    3.0793    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    2.3790    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.0680    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.1260    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -0.4250   -0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0085   -1.5415   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.6033   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.7736   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.9705   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.1086   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -1.9817   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.3947    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -1.9364   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.0709   -1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.3295   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.8567   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -2.0108   -1.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6642   -3.0751   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.5694   -1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0531   -2.6680   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -1.5755    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.3485    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -1.8408    1.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -1.7834    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -2.1328    2.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -1.2403    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -0.2309    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125    0.5935    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.5853    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695    2.4454   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813    3.4287   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    4.3350   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108    5.2251   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191    4.2510   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.0062    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7485   -0.5348   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2413   -1.3238   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0462    0.9853    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2357    0.6112   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2316    2.7878   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8372    1.7634   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9720    3.0804   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6255    1.3243   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444    3.4411    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389    1.7425    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    3.4769    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831    4.0827    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    2.3565   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056    3.0717    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    0.8609    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1722    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -0.9937    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -0.0036    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372    0.4147   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782   -2.1912   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.7366    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    0.3094   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.3426   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.1340   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    0.9117   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.5529    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.2944    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -3.5568    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.2074    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.2610   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.1043   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -2.3041   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.9199    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -0.5965   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -3.6309   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -2.4485   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -2.8315   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091   -2.0536    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -0.7548    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -2.4290    2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -2.1315    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -3.2006    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2035   -1.3988    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.0070    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    0.3623    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    1.7430    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    2.2965    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    3.5426   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    3.6041   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  6
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 12 61  1  0
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 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 20 69  1  0
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 24 74  1  6
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 25 76  1  0
 25 77  1  0
 28 78  1  0
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 30 81  1  0
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 31 83  1  0
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 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  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     -10.462  -0.555  -0.502  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.124   0.760  -0.246  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.649   1.896  -1.089  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.172   2.240  -0.944  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.926   2.590   0.481  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.585   3.079   0.773  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.325   2.379   0.556  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.068   1.068   1.185  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.782  -0.126   0.674  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.322  -0.425  -0.775  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.008  -1.542  -1.189  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.884  -0.603  -0.799  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.701  -0.774  -0.799  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.325  -0.971  -0.800  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.355  -0.109  -1.514  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.868  -1.982  -0.039  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.529  -2.395   0.147  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.610  -1.936  -0.653  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.620  -2.071  -1.890  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.714  -1.329  -0.006  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.917  -0.857  -0.569  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.698  -2.011  -1.125  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.664  -3.075  -0.174  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.225  -1.569  -1.027  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.053  -2.668  -1.604  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.430  -1.575   0.446  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.500  -1.349   1.240  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.705  -1.841   1.003  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.774  -1.783   2.452  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.121  -2.133   2.971  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.172  -1.240   2.471  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.964  -0.231   1.654  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.113   0.594   1.210  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.887   1.585   0.380  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.970   2.445  -0.109  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.681   3.429  -0.955  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.682   4.335  -1.504  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.311   5.225  -2.308  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.019   4.251  -1.172  0.00  0.00           O+0
HETATM   40  H   UNK     0      -9.972  -1.006   0.402  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.749  -0.535  -1.376  0.00  0.00           H+0
HETATM   42  H   UNK     0     -11.241  -1.324  -0.815  0.00  0.00           H+0
HETATM   43  H   UNK     0     -11.046   0.985   0.847  0.00  0.00           H+0
HETATM   44  H   UNK     0     -12.236   0.611  -0.470  0.00  0.00           H+0
HETATM   45  H   UNK     0     -11.232   2.788  -0.768  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.837   1.763  -2.163  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.972   3.080  -1.639  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.626   1.324  -1.197  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.644   3.441   0.798  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.239   1.742   1.148  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.528   3.477   1.857  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.483   4.083   0.186  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.040   2.357  -0.553  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.506   3.072   0.964  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.968   0.861   1.308  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.393   1.172   2.273  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.489  -0.994   1.265  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.844  -0.004   0.642  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.637   0.415  -1.465  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.978  -2.191  -0.448  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.939  -1.737   0.070  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.609   0.309  -1.739  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.244  -0.343  -2.590  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.456   0.134  -0.989  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.921   0.912  -1.553  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.706  -2.553   0.500  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.219  -2.294   1.264  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.536  -3.557   0.012  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.626  -1.207   1.065  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.554  -0.261  -1.529  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.471  -0.104  -0.031  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.482  -2.304  -2.072  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.946  -2.920   0.503  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.288  -0.597  -1.469  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.805  -3.631  -1.095  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.136  -2.449  -1.578  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.795  -2.832  -2.693  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.509  -2.054   0.413  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.489  -0.755   2.816  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.954  -2.429   2.905  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.056  -2.131   4.109  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.347  -3.201   2.683  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.204  -1.399   2.792  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.968   0.007   1.327  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.073   0.362   1.564  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.859   1.743   0.066  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.984   2.297   0.196  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.634   3.543  -1.232  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.368   3.604  -0.497  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   12   59                                             
CONECT   11   10   60                                                       
CONECT   12   10   13   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   63   64   65                                             
CONECT   16   14   17   66                                                  
CONECT   17   16   18   67   68                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   69                                                  
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   24   72                                             
CONECT   23   22   73                                                       
CONECT   24   22   25   26   74                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   78                                                  
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   30   32   83                                                  
CONECT   32   31   33   84                                                  
CONECT   33   32   34   85                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   89                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  176    0
END

RDKit          3D

89 88  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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  6  7  1  0
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  1 40  1  0
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  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  6
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 12 61  1  0
 13 62  1  0
 15 63  1  0
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 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoate	Generator
PSEUDOTRIENate a	Generator

Chemical Formula

C₃₁H₅₀N₂O₆

Average Mass

546.7490 Da

Monoisotopic Mass

546.36689 Da

IUPAC Name

(2E,4E,6E)-9-[(2S,3R)-3-hydroxy-4-[(3E,7S)-7-hydroxy-4-methylhexadeca-3,5-dienamido]-2-methylbutanamido]nona-2,4,6-trienoic acid

Traditional Name

(2E,4E,6E)-9-[(2S,3R)-3-hydroxy-4-[(3E,7S)-7-hydroxy-4-methylhexadeca-3,5-dienamido]-2-methylbutanamido]nona-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)\C=C\C(\C)=C\CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC\C=C\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/b12-9+,13-10+,18-15+,21-19+,25-20+/t26-,27?,28-/m0/s1

InChI Key

WBVCUTBXBMPSBQ-UQLNNEGESA-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
Pseudomonas	NPAtlas	16180818
Pseudomonas sp. MF381-IODS	Bacteria	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Pseudomonas fluorescens No.408813	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Fatty amide
Fatty acyl
Fatty acid
Unsaturated fatty acid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.21	ALOGPS
logP	4.51	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	161.74 m³·mol⁻¹	ChemAxon
Polarizability	65.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001728

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9723225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11548446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudotrienic acid A (NP0006055)

MOL for NP0006055 (Pseudotrienic acid A)

3D MOL for NP0006055 (Pseudotrienic acid A)

3D SDF for NP0006055 (Pseudotrienic acid A)

3D-SDF for NP0006055 (Pseudotrienic acid A)

PDB for NP0006055 (Pseudotrienic acid A)

3D PDB for NP0006055 (Pseudotrienic acid A)

SMILES for NP0006055 (Pseudotrienic acid A)

INCHI for NP0006055 (Pseudotrienic acid A)

Structure for NP0006055 (Pseudotrienic acid A)

3D Structure for NP0006055 (Pseudotrienic acid A)