NP-MRD: Showing NP-Card for (+)-Bengamide Z (NP0082777)

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Record Information

Version

2.0

Created at

2022-04-29 03:52:04 UTC

Updated at

2022-04-29 03:52:04 UTC

NP-MRD ID

NP0082777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Bengamide Z

Description

Bengamide F belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (+)-Bengamide Z is found in Jaspis sp. Based on a literature review very few articles have been published on Bengamide F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205522D          

 27 27  0  0  1  0            999 V2000
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9229    2.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6374    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3518    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    3.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
  2 27  1  1  0  0  0
M  END

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    0.8526   -2.3498    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -1.0491    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.2617    0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5200    0.1786   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.8739   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.1848   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.2325   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8597   -1.0046   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -1.5901    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -1.1078    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8667   -1.9685    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792    0.2735   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.1719    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    2.2742    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    1.0712    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.7844    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.9014    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6745    1.6109    1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.8561   -0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6293    2.9145    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    1.2736   -1.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4360    0.2541   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.8148   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.2601   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -0.2133   -0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1947   -0.1569    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -1.7121   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -2.3854    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.9012    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.8203    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.9181   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.7693    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    0.8191   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.7490   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.8130   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.3905    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -2.6910    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.0877    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7210   -1.5126   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1974    0.5344    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    0.3772   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    3.0220    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546    2.7454    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    1.9243    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.5717    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.2881    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    2.3593   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    2.5166    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    2.0391   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -0.3343   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    0.9177    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    0.1871   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    0.3328   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    0.9175    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -0.6485    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.5885    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -2.1256   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -2.1864   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -1.7777   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  6
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  1
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END


  Mrv1652304292205522D          

 27 27  0  0  1  0            999 V2000
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9229    2.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6374    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3518    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    3.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
  2 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1

> <INCHI_KEY>
PKRBZXVKAMNZBZ-WWIZSIRBSA-N

> <FORMULA>
C18H32N2O7

> <MOLECULAR_WEIGHT>
388.461

> <EXACT_MASS>
388.220951378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.203902337385635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.7044981253333331

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.900535409872305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15975834268756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8571141376407763

> <JCHEM_POLAR_SURFACE_AREA>
139.56

> <JCHEM_REFRACTIVITY>
98.38359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.016   0.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.786   2.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.223   3.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.249   4.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.521   3.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.636   1.596   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.070   1.034   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.507   0.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.961  -0.923   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.855   3.902   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.188   3.132   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.188   1.592   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.522   3.902   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.856   3.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.189   3.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.523   3.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.857   3.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.190   3.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.524   3.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.858   3.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.524   5.442   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.523   1.592   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.189   5.442   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.856   1.592   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.522   5.442   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.856   6.212   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.321   1.997   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25   13   26                                                       
CONECT   26   25                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
Bengamide Z	MeSH

Chemical Formula

C₁₈H₃₂N₂O₇

Average Mass

388.4610 Da

Monoisotopic Mass

388.22095 Da

IUPAC Name

(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

Traditional Name

(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O

InChI Identifier

InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1

InChI Key

PKRBZXVKAMNZBZ-WWIZSIRBSA-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
Jaspis sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Caprolactam
Azepane
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.89	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.38 m³·mol⁻¹	ChemAxon
Polarizability	40.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00049359

Chemspider ID

4977707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6476095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Bengamide Z (NP0082777)

MOL for NP0082777 ((+)-Bengamide Z)

3D MOL for NP0082777 ((+)-Bengamide Z)

3D SDF for NP0082777 ((+)-Bengamide Z)

3D-SDF for NP0082777 ((+)-Bengamide Z)

PDB for NP0082777 ((+)-Bengamide Z)

3D PDB for NP0082777 ((+)-Bengamide Z)

SMILES for NP0082777 ((+)-Bengamide Z)

INCHI for NP0082777 ((+)-Bengamide Z)

Structure for NP0082777 ((+)-Bengamide Z)

3D Structure for NP0082777 ((+)-Bengamide Z)