NP-MRD: Showing NP-Card for (6E,10Z)-2'-O-methylmyxalamide D (NP0027255)

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Record Information

Version

2.0

Created at

2021-06-19 18:55:58 UTC

Updated at

2021-06-29 23:53:16 UTC

NP-MRD ID

NP0027255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6E,10Z)-2'-O-methylmyxalamide D

Provided By

JEOL Database JEOL Logo

Description

(6E,10Z)-2'-O-methylmyxalamide D is found in Cystobacter fuscus. (6E,10Z)-2'-O-methylmyxalamide D was first documented in 2004 (Kundim, B. A., et al.). Based on a literature review very few articles have been published on (2E,4E,6E,8E,10Z,12R,13R,14E)-13-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120553D          

 65 64  0  0  0  0            999 V2000
    0.8462    8.2635    3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    7.0144    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.8347    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.5457    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    4.6819    3.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1034    3.5933    3.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    4.2302    2.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7040    5.3998    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    3.1886    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.8545    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.0364    3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.1495    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.1599    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7853    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.0907    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.7139   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -4.0192   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -4.6325   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -5.9346   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -7.0282   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -6.2982   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -5.6156   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -7.4380   -3.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9125   -9.4219   -4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0813   -7.0280   -7.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    8.4617    4.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    9.1098    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    8.2320    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    7.1088    4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    5.4018    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    6.3424    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    4.6386    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    4.9512    4.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.8513    4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    3.8050    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    5.0452    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    6.1181    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    5.9367    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    3.6145    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.2726    4.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.5470    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    1.6505    4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.7430    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -0.8085    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.1480    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.7291    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.0744   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -4.6456   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9185   -9.7900   -4.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6808   -6.1468   -5.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1032   -7.3855   -7.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 19 20  1  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  7  5  1  0  0  0  0
 18 19  2  0  0  0  0
  5  3  1  0  0  0  0
 10 12  1  0  0  0  0
  3  2  2  0  0  0  0
 19 21  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
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  7 38  1  6  0  0  0
  8 39  1  0  0  0  0
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  2 32  1  0  0  0  0
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  4 33  1  0  0  0  0
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 25 58  1  0  0  0  0
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 25 60  1  0  0  0  0
  6 37  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.8462    8.2635    3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    7.0144    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.8347    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.5457    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    4.6819    3.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8454    4.2302    2.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6 37  1  0
M  END


  Mrv1652306192120553D          

 65 64  0  0  0  0            999 V2000
    0.8462    8.2635    3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    7.0144    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.8347    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.5457    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    4.6819    3.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1034    3.5933    3.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    4.2302    2.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7040    5.3998    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    3.1886    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.8545    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.0364    3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.1495    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9203   -0.7853    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0085   -4.0192   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1867   -6.2982   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -5.6156   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -7.4380   -3.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1346   -0.1480    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3517   -6.7634   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -7.2779   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0708   -7.8711   -3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6322   -9.7875   -5.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4437   -7.5340   -6.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -6.1468   -5.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -7.2894   -8.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -5.9418   -7.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -7.3855   -7.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 19 20  1  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  7  5  1  0  0  0  0
 18 19  2  0  0  0  0
  5  3  1  0  0  0  0
 10 12  1  0  0  0  0
  3  2  2  0  0  0  0
 19 21  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 21 23  1  0  0  0  0
 24 26  1  0  0  0  0
  9 10  2  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
  9 42  1  0  0  0  0
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  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027255

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H37NO3/c1-8-19(3)23(26)21(5)16-18(2)14-12-10-9-11-13-15-20(4)24(27)25-22(6)17-28-7/h8-16,21-23,26H,17H2,1-7H3,(H,25,27)/b10-9+,13-11+,14-12+,18-16-,19-8+,20-15+/t21-,22+,23+/m1/s1

> <INCHI_KEY>
LVYNFVWIKWLONP-ZWSQSZCWSA-N

> <FORMULA>
C24H37NO3

> <MOLECULAR_WEIGHT>
387.564

> <EXACT_MASS>
387.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44786589533411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.2475657443333334

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.86292926499991

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.893571540205183

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12543482849669074

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
124.8493

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.8462    8.2635    3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    7.0144    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.8347    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8166    1.8545    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.0364    3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.1495    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.1599    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7853    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.0907    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.7139   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -4.0192   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -4.6325   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1669   -7.0282   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -6.2982   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -5.6156   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -7.4380   -3.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -7.8980   -4.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9125   -9.4219   -4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3897   -7.6559   -6.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -7.0280   -7.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1346   -0.1480    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8210   -2.0744   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9185   -9.7900   -4.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -9.7875   -5.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -9.8672   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -7.5340   -6.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -6.1468   -5.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -7.2894   -8.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -5.9418   -7.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -7.3855   -7.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 19 20  1  0
 16 17  2  0
 10 11  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 13 14  1  0
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 18 19  2  0
  5  3  1  0
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  3  2  2  0
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  2  1  1  0
 14 15  2  0
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  9 10  2  0
 26 27  1  0
 23 24  1  0
 27 28  1  0
 15 16  1  0
 24 25  1  0
 21 22  2  0
  5  6  1  0
  9 42  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
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 23 56  1  0
 24 57  1  1
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  7 38  1  6
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  1 29  1  0
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 28 63  1  0
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 28 65  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
  6 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.846   8.264   3.420  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.079   7.014   3.718  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.110   5.835   3.062  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.993   5.546   1.874  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.773   4.682   3.523  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.103   3.593   3.832  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.845   4.230   2.490  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.704   5.400   1.990  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.775   3.189   3.105  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.817   1.855   2.901  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.868   1.036   3.615  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.875   1.149   2.035  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.902  -0.160   1.734  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.920  -0.785   0.873  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.948  -2.091   0.564  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.035  -2.714  -0.297  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.009  -4.019  -0.609  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.993  -4.633  -1.478  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.062  -5.935  -1.822  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.167  -7.028  -1.322  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.187  -6.298  -2.750  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.202  -5.616  -2.845  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.983  -7.438  -3.485  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.948  -7.898  -4.480  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.913  -9.422  -4.567  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.671  -7.239  -5.843  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.390  -7.656  -6.336  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.081  -7.028  -7.574  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.559   8.462   4.227  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.154   9.110   3.364  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.394   8.232   2.477  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.579   7.109   4.582  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.387   5.402   0.974  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.709   6.342   1.663  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.583   4.639   2.041  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.273   4.951   4.463  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.455   2.851   4.120  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.341   3.805   1.617  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.500   5.045   1.325  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.106   6.118   1.420  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.174   5.937   2.821  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.503   3.615   3.797  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.402   0.273   4.247  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.533   0.547   2.896  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.498   1.651   4.268  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.072   1.743   1.605  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.678  -0.809   2.133  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.135  -0.148   0.471  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.732  -2.729   0.965  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.821  -2.074  -0.695  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.782  -4.646  -0.208  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.733  -3.944  -1.893  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.352  -6.763  -0.397  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.589  -7.278  -2.073  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.746  -7.930  -1.095  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.071  -7.871  -3.507  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.950  -7.593  -4.153  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.919  -9.790  -4.844  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.632  -9.787  -5.306  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.166  -9.867  -3.599  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.444  -7.534  -6.563  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.681  -6.147  -5.743  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.826  -7.289  -8.332  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.033  -5.942  -7.450  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.103  -7.386  -7.906  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   33   34   35                                             
CONECT    5    7    3    6   36                                             
CONECT    6    5   37                                                       
CONECT    7    9    8    5   38                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   42                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   43   44   45                                             
CONECT   12   13   10   46                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   17   15   50                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   52                                                  
CONECT   19   20   18   21                                                  
CONECT   20   19   53   54   55                                             
CONECT   21   19   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   56                                                  
CONECT   24   26   23   25   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26   24   27   61   62                                             
CONECT   27   26   28                                                       
CONECT   28   27   63   64   65                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

RDKit          3D

65 64  0  0  0  0  0  0  0  0999 V2000
    0.8462    8.2635    3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    7.0144    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.8347    3.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    5.5457    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    4.6819    3.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1034    3.5933    3.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    4.2302    2.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7040    5.3998    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    3.1886    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.8545    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.0364    3.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.1495    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.1599    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7853    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.0907    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.7139   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -4.0192   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -4.6325   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -5.9346   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -7.0282   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -6.2982   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -5.6156   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -7.4380   -3.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -7.8980   -4.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9125   -9.4219   -4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -7.2387   -5.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -7.6559   -6.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -7.0280   -7.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    8.4617    4.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    9.1098    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    8.2320    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    7.1088    4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    5.4018    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    6.3424    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    4.6386    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    4.9512    4.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.8513    4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    3.8050    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    5.0452    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    6.1181    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    5.9367    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    3.6145    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.2726    4.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.5470    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    1.6505    4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.7430    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -0.8085    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.1480    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.7291    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.0744   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -4.6456   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.9444   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -6.7634   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -7.2779   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -7.9303   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -7.8711   -3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -7.5931   -4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -9.7900   -4.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -9.7875   -5.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -9.8672   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -7.5340   -6.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -6.1468   -5.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -7.2894   -8.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -5.9418   -7.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -7.3855   -7.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 19 20  1  0
 16 17  2  0
 10 11  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 13 14  1  0
  7  5  1  0
 18 19  2  0
  5  3  1  0
 10 12  1  0
  3  2  2  0
 19 21  1  0
  2  1  1  0
 14 15  2  0
  3  4  1  0
 21 23  1  0
 24 26  1  0
  9 10  2  0
 26 27  1  0
 23 24  1  0
 27 28  1  0
 15 16  1  0
 24 25  1  0
 21 22  2  0
  5  6  1  0
  9 42  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 23 56  1  0
 24 57  1  1
 20 53  1  0
 20 54  1  0
 20 55  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  5 36  1  1
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
  6 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-Hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenimidate	Generator

Chemical Formula

C₂₄H₃₇NO₃

Average Mass

387.5640 Da

Monoisotopic Mass

387.27734 Da

IUPAC Name

(2E,4E,6E,8E,10Z,12R,13R,14E)-13-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide

Traditional Name

(2E,4E,6E,8E,10Z,12R,13R,14E)-13-hydroxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H37NO3/c1-8-19(3)23(26)21(5)16-18(2)14-12-10-9-11-13-15-20(4)24(27)25-22(6)17-28-7/h8-16,21-23,26H,17H2,1-7H3,(H,25,27)/b10-9+,13-11+,14-12+,18-16-,19-8+,20-15+/t21-,22+,23+/m1/s1

InChI Key

LVYNFVWIKWLONP-ZWSQSZCWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystobacter fuscus	JEOL database	Kundim, B. A., et al, Tetrahedron 60, 10217 (2004)

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	5.14	ALOGPS
logP	4.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.89	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	124.85 m³·mol⁻¹	ChemAxon
Polarizability	48.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9421241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11246206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kundim, B. A., et al. (2004). Kundim, B. A., et al, Tetrahedron 60, 10217 (2004). Tetrahedron.

Showing NP-Card for (6E,10Z)-2'-O-methylmyxalamide D (NP0027255)

MOL for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

3D MOL for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

3D SDF for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

3D-SDF for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

PDB for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

3D PDB for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

SMILES for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

INCHI for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

Structure for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)

3D Structure for NP0027255 ((6E,10Z)-2'-O-methylmyxalamide D)