NP-MRD: Showing NP-Card for NG-391 (NP0003966)

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Record Information

Version

2.0

Created at

2020-12-09 01:29:53 UTC

Updated at

2021-07-15 16:47:52 UTC

NP-MRD ID

NP0003966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NG-391

Provided By

NPAtlas

Description

Methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5R)-2,4-dihydroxy-4-(2-hydroxyethyl)-6-oxa-3-azabicyclo[3.1.0]Hex-2-en-1-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. NG-391 is found in Fusarium sp. Based on a literature review very few articles have been published on methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5R)-2,4-dihydroxy-4-(2-hydroxyethyl)-6-oxa-3-azabicyclo[3.1.0]Hex-2-en-1-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

 57 58  0  0  0  0            999 V2000
    5.9225   -1.6329   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5898    0.8405    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  3 27  1  0  0  0  0
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M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117513D          

 57 58  0  0  0  0            999 V2000
    5.9225   -1.6329   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.8670   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3867    1.7968    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.0580   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.9891   -3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -2.5180   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.8106   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.0320   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    0.2805    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    1.8531    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0302    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.9492   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.6159    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.0177   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    0.5707    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.0014    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.1003    3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2546    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    1.7806    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    0.3702   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    0.6450    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.3329   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -1.3529   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.6925   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    0.7620   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.6674   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482   -2.0262   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    1.2586    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    2.8416    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.8833    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 16  1  0  0  0  0
 25 16  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 18 47  1  1  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]1(O[H])N([H])C(=O)[C@]2(O[C@@]12[H])C(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(=C(\[H])C([H])([H])[H])\C(=O)OC([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1

> <INCHI_KEY>
OHWILISHWFHITP-OCKBFZBYSA-N

> <FORMULA>
C22H27NO7

> <MOLECULAR_WEIGHT>
417.458

> <EXACT_MASS>
417.178752213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31975410328525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.2911527173333344

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.671114038000042

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.208607841680964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4354784299534646

> <JCHEM_POLAR_SURFACE_AREA>
125.46

> <JCHEM_REFRACTIVITY>
113.92869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    5.9225   -1.6329   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.8670   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -0.2283   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.4104   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.0331    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.8405    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.3363   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.0215    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.4139    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.0335    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.4041    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.0213    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    0.8683    3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -0.3024    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    0.1553    3.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -1.0955    1.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2741   -1.6788   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.4918   -0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3217   -0.3962   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7957    0.8197   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -0.4357   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815    0.7547   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    1.9579   -2.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -1.4612    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.5986    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058   -2.0431    2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    0.4525   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    0.3969   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    1.1929    0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867    1.7968    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.0580   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.9891   -3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -2.5180   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.8106   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.0320   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    0.2805    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    1.8531    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0302    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.9492   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.6159    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.0177   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    0.5707    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.0014    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.1003    3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2546    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    1.7806    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    0.3702   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    0.6450    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.3329   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -1.3529   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.6925   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    0.7620   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.6674   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482   -2.0262   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    1.2586    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    2.8416    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.8833    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 18 16  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 18 47  1  1
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.923  -1.633  -2.984  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.798  -0.867  -2.082  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.292  -0.228  -0.958  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.900  -0.410  -0.817  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.088   0.033   0.112  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.590   0.841   1.204  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.653  -0.336  -0.026  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.720   0.022   0.803  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.329  -0.414   0.552  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.591  -0.034   1.411  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.995  -0.404   1.263  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.852   0.021   2.172  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.342   0.868   3.317  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.243  -0.302   2.095  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.006   0.155   3.023  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.881  -1.095   1.075  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.274  -1.679  -0.002  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.874  -0.492  -0.331  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.322  -0.396  -0.653  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.796   0.820  -0.121  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.607  -0.436  -2.136  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.882   0.755  -2.763  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.334   1.958  -2.225  0.00  0.00           O+0
HETATM   24  N   UNK     0      -6.941  -1.461   0.067  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.270  -1.599   1.292  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.706  -2.043   2.362  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.314   0.453  -0.240  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.543   0.397  -0.696  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.254   1.193   0.894  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.387   1.797   1.462  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.521  -2.058  -3.810  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.154  -0.989  -3.495  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.457  -2.518  -2.485  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.846  -0.811  -2.310  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.383  -1.032  -1.618  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.242   0.281   1.919  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.891   1.853   0.951  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.683   1.030   1.883  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.321  -0.949  -0.867  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.927   0.616   1.650  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.038  -1.018  -0.287  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.303   0.571   2.251  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.248  -1.001   0.424  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.192   1.100   3.987  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.583   0.255   3.836  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.835   1.781   2.937  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.197   0.370  -0.506  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.725   0.645   0.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.692  -0.333  -2.267  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.176  -1.353  -2.552  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.805   0.693  -2.555  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.133   0.762  -3.829  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.768   2.667  -2.587  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.748  -2.026  -0.273  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.315   1.259   1.161  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.431   2.842   1.078  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.320   1.883   2.572  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   36   37   38                                             
CONECT    7    5    8   39                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   44   45   46                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   16   47                                             
CONECT   19   18   20   21   24                                             
CONECT   20   19   48                                                       
CONECT   21   19   22   49   50                                             
CONECT   22   21   23   51   52                                             
CONECT   23   22   53                                                       
CONECT   24   19   25   54                                                  
CONECT   25   24   26   16                                                  
CONECT   26   25                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   55   56   57                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
    5.9225   -1.6329   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.8670   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -0.2283   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.4104   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.0331    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.8405    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.3363   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.0215    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.4139    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.0335    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.4041    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.0213    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    0.8683    3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -0.3024    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    0.1553    3.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -1.0955    1.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2741   -1.6788   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.4918   -0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3217   -0.3962   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7957    0.8197   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -0.4357   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815    0.7547   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    1.9579   -2.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -1.4612    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.5986    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058   -2.0431    2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    0.4525   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    0.3969   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    1.1929    0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867    1.7968    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.0580   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.9891   -3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -2.5180   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.8106   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.0320   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    0.2805    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    1.8531    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0302    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.9492   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.6159    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -1.0177   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    0.5707    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.0014    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.1003    3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.2546    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    1.7806    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    0.3702   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    0.6450    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.3329   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -1.3529   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.6925   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    0.7620   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.6674   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482   -2.0262   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    1.2586    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    2.8416    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.8833    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 18 16  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 18 47  1  1
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2E,3E,5E,7E,9E)-11-[(1S,4S,5R)-2,4-dihydroxy-4-(2-hydroxyethyl)-6-oxa-3-azabicyclo[3.1.0]hex-2-en-1-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoic acid	Generator

Chemical Formula

C₂₂H₂₇NO₇

Average Mass

417.4580 Da

Monoisotopic Mass

417.17875 Da

IUPAC Name

methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

Traditional Name

methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C(=C\C)\C=C(/C)\C=C\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O

InChI Identifier

InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1

InChI Key

OHWILISHWFHITP-OCKBFZBYSA-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
Fusarium sp.	NPAtlas	11776444

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Oxazinane
Pyrrolidone
2-pyrrolidone
Alpha-branched alpha,beta-unsaturated-ketone
Morpholine
Pyrrolidine
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Acryloyl-group
Enone
Lactam
Secondary carboxylic acid amide
Ketone
Carboxylic acid ester
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Aldehyde
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.19	ALOGPS
logP	2.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.21	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.93 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA004762

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9341080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11165983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for NG-391 (NP0003966)

MOL for NP0003966 (NG-391)

3D MOL for NP0003966 (NG-391)

3D SDF for NP0003966 (NG-391)

3D-SDF for NP0003966 (NG-391)

PDB for NP0003966 (NG-391)

3D PDB for NP0003966 (NG-391)

SMILES for NP0003966 (NG-391)

INCHI for NP0003966 (NG-391)

Structure for NP0003966 (NG-391)

3D Structure for NP0003966 (NG-391)