NP-MRD: Showing NP-Card for Onnamide F (NP0025635)

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Record Information

Version

2.0

Created at

2021-06-19 17:42:43 UTC

Updated at

2021-06-29 23:50:42 UTC

NP-MRD ID

NP0025635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Onnamide F

Provided By

JEOL Database JEOL Logo

Description

Onnamide F is found in Trachycladus laevispirulifer. Onnamide F was first documented in 2001 (Vuong, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119423D          

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M  END
> <DATABASE_ID>
NP0025635

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1

> <INCHI_KEY>
DOERNKDPZZWHPM-LLRZAKHOSA-N

> <FORMULA>
C31H51NO10

> <MOLECULAR_WEIGHT>
597.746

> <EXACT_MASS>
597.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.928529843808334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido](methoxy)methyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.973265441999998

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.150477052566247

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615920795023141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7218026191339337

> <JCHEM_POLAR_SURFACE_AREA>
153.01

> <JCHEM_REFRACTIVITY>
158.19280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido](methoxy)methyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
   -5.6835   -1.4578   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705   -0.4962   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.4937   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.8687   -2.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8860    1.2064   -3.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.2594   -4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.0466   -1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9036    2.2914   -2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.0866   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.2304   -2.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.3086   -1.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.5762   -1.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9836    0.1337   -2.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.0901   -3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.9283   -0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7270   -1.6371   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -3.0817   -0.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8595   -3.7610   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -3.4494   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -3.8497   -0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207   -5.2397   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -4.0745    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.0242   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0553   -3.6138    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -2.9572    0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3077   -3.8148    1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.5453    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -1.3823    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.0472    3.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    1.1484    2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    2.0641    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    3.1960    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    4.0457    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    5.1828   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    5.9649   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    5.3128   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -1.6748    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    1.9298   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.9767   -2.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6606    3.2482   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    0.6969   -1.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9411    0.5440   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -2.3004   -3.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537   -1.4347   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.3214   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.6979   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.6482   -5.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.1396   -4.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.7021   -4.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.1379   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.5928   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    1.2929   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -1.4877   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    0.6531   -4.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.9427   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.5503   -4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.0216    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.0905   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.6322    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -3.0903   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -4.0700   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -3.6769   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -2.4013   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -5.1461   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -5.8626   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -5.7943   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -4.7379    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -3.1365    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -4.5483    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -3.0080   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -4.6799    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -3.5629    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -2.9313   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -3.9853    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.8298    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.2783    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.1872    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.4668    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -0.0185    4.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    0.0032    3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    1.2408    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.9545    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    3.3315    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    3.9264    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    6.0940   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.0764   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    3.2978   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    4.1278   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272    3.3271   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8229    0.7408   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.4321   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119    1.3061    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773    0.6383    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 28 29  1  0
 41  2  1  0
 29 30  1  0
  2  3  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
  4 38  1  0
 32 33  2  0
 23 37  1  0
 33 34  1  0
  4  7  1  0
 34 36  1  0
 39 41  1  0
 34 35  2  0
  7  9  1  0
 25 26  1  0
 39 40  1  0
  9 11  1  0
 41 42  1  0
 15 16  1  0
  2  1  2  3
 11 12  1  0
  4  5  1  6
  7  8  1  0
 12 15  1  0
 15 37  1  0
  5  6  1  0
 23 24  1  0
  9 10  2  0
 16 17  1  0
 12 13  1  0
 24 25  1  0
 13 14  1  0
 17 20  1  0
 17 18  1  0
 25 27  1  0
 18 19  1  0
 20 23  1  0
 20 21  1  6
 27 28  1  0
 20 22  1  0
 15 57  1  1
 16 58  1  0
 16 59  1  0
 17 60  1  6
 23 70  1  6
 39 86  1  6
 41 90  1  6
  3 45  1  0
  3 46  1  0
  7 50  1  1
 11 52  1  0
 12 53  1  6
 24 71  1  0
 24 72  1  0
 25 73  1  6
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 36 85  1  0
 26 74  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
  1 43  1  0
  1 44  1  0
  8 51  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  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      -5.684  -1.458  -3.188  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.071  -0.496  -2.479  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.577  -0.494  -2.215  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.916   0.869  -2.563  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.886   1.206  -3.963  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.316   0.259  -4.849  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.499   1.047  -1.939  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.904   2.291  -2.382  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.487  -0.087  -2.149  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.767  -1.230  -2.488  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.797   0.309  -1.852  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.929  -0.576  -1.859  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.984   0.134  -2.509  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.878   0.090  -3.927  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.375  -0.928  -0.404  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.727  -1.637  -0.350  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.603  -3.082  -0.830  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.859  -3.761  -0.706  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.788  -3.449  -1.736  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.513  -3.850  -0.021  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.321  -5.240  -0.670  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.972  -4.074   1.440  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.184  -3.024  -0.080  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.055  -3.614   0.793  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.321  -2.957   0.606  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.308  -3.815   1.199  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.512  -1.545   1.178  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.134  -1.382   2.657  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.606  -0.047   3.247  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.986   1.148   2.580  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.692   2.064   1.900  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.079   3.196   1.242  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.774   4.046   0.471  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.172   5.183  -0.238  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.792   5.965  -0.937  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.150   5.313  -0.044  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.405  -1.675   0.350  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.684   1.930  -1.910  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.056   1.977  -2.328  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.661   3.248  -1.740  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.808   0.697  -1.901  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.941   0.544  -0.380  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.134  -2.300  -3.597  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.754  -1.435  -3.370  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.115  -1.321  -2.759  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.435  -0.698  -1.147  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.431   0.648  -5.865  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.247   0.140  -4.668  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.831  -0.702  -4.808  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.609   1.138  -0.853  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.473   2.593  -3.120  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.950   1.293  -1.656  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.687  -1.488  -2.415  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.715   0.653  -4.349  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.941  -0.943  -4.283  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.945   0.550  -4.267  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.498   0.022   0.133  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.479  -1.091  -0.928  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.105  -1.632   0.680  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.312  -3.090  -1.890  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.677  -4.070  -1.591  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.365  -3.677  -2.719  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.093  -2.401  -1.688  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.943  -5.146  -1.694  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.617  -5.863  -0.110  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.265  -5.794  -0.714  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.286  -4.738   1.977  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.025  -3.136   2.001  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.959  -4.548   1.486  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.822  -3.008  -1.114  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.063  -4.680   0.570  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.324  -3.563   1.854  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.561  -2.931  -0.463  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.043  -3.985   2.119  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.944  -0.830   0.579  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.571  -1.278   1.068  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.583  -2.187   3.250  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.047  -1.467   2.776  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.342  -0.019   4.311  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.701   0.003   3.199  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.095   1.241   2.669  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.771   1.954   1.808  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.008   3.332   1.377  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.837   3.926   0.298  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.382   6.094  -0.586  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.096   2.076  -3.421  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.522   3.298  -0.655  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.152   4.128  -2.151  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.727   3.327  -1.970  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.823   0.741  -2.317  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.366  -0.432  -0.120  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.612   1.306   0.030  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.977   0.638   0.132  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2   41    3    1                                                  
CONECT    3    2    4   45   46                                             
CONECT    4    3   38    7    5                                             
CONECT    5    4    6                                                       
CONECT    6    5   47   48   49                                             
CONECT    7    4    9    8   50                                             
CONECT    8    7   51                                                       
CONECT    9    7   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   15   13   53                                             
CONECT   13   12   14                                                       
CONECT   14   13   54   55   56                                             
CONECT   15   16   12   37   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   20   18   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   61   62   63                                             
CONECT   20   17   23   21   22                                             
CONECT   21   20   64   65   66                                             
CONECT   22   20   67   68   69                                             
CONECT   23   37   24   20   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   26   24   27   73                                             
CONECT   26   25   74                                                       
CONECT   27   25   28   75   76                                             
CONECT   28   29   27   77   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   81                                                  
CONECT   31   30   32   82                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   85                                                       
CONECT   37   23   15                                                       
CONECT   38   39    4                                                       
CONECT   39   38   41   40   86                                             
CONECT   40   39   87   88   89                                             
CONECT   41    2   39   42   90                                             
CONECT   42   41   91   92   93                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END

RDKit          3D

93 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₁NO₁₀

Average Mass

597.7460 Da

Monoisotopic Mass

597.35130 Da

IUPAC Name

(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido](methoxy)methyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

Traditional Name

(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamido](methoxy)methyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1

InChI Key

DOERNKDPZZWHPM-LLRZAKHOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Trachycladus laevispirulifer	JEOL database	Vuong, D., et al, J. Nat. Prod. 64, 640 (2001)

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	2.83	ALOGPS
logP	2.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.01 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	158.19 m³·mol⁻¹	ChemAxon
Polarizability	63.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Vuong, D., et al. (2001). Vuong, D., et al, J. Nat. Prod. 64, 640 (2001). J. Nat. Prod..

Showing NP-Card for Onnamide F (NP0025635)

MOL for NP0025635 (Onnamide F)

3D MOL for NP0025635 (Onnamide F)

3D SDF for NP0025635 (Onnamide F)

3D-SDF for NP0025635 (Onnamide F)

PDB for NP0025635 (Onnamide F)

3D PDB for NP0025635 (Onnamide F)

SMILES for NP0025635 (Onnamide F)

INCHI for NP0025635 (Onnamide F)

Structure for NP0025635 (Onnamide F)

3D Structure for NP0025635 (Onnamide F)