NP-MRD: Showing NP-Card for 2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid (NP0213174)

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Record Information

Version

2.0

Created at

2022-09-05 12:04:37 UTC

Updated at

2022-09-05 12:04:37 UTC

NP-MRD ID

NP0213174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid

Description

Viridiofungin C belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. 2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid is found in Trichoderma viride. Based on a literature review very few articles have been published on Viridiofungin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214042D          

 44 45  0  0  1  0            999 V2000
    7.4842  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7711  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -12.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158  -10.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013  -10.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -10.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -9.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3447   -7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6773   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9322   -6.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -6.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3092   -6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1162   -6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0122   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9158   -7.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -9.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427  -10.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447  -12.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737  -12.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592  -10.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2177  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927  -12.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -13.0897    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
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    9.4016   -0.0683    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    0.7731    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019    1.0633   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7531   -2.2104    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052214042D          

 44 45  0  0  1  0            999 V2000
    7.4842  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6276  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7711  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -12.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158  -11.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158  -10.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013  -10.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -10.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -9.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3447   -8.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6773   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9322   -6.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -6.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3092   -6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1162   -6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3712   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8191   -7.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0122   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -8.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -9.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427  -10.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447  -12.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592  -11.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737  -12.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592  -10.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2177  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927  -12.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302  -13.0897    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 27 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)CCCCCC\C=C\C(C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O9/c1-2-3-4-7-10-15-24(36)16-11-8-5-6-9-12-18-26(33(44,32(42)43)21-29(37)38)30(39)35-28(31(40)41)20-23-22-34-27-19-14-13-17-25(23)27/h12-14,17-19,22,26,28,34,44H,2-11,15-16,20-21H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b18-12+/t26?,28-,33?/m0/s1

> <INCHI_KEY>
KXOCQGQADUMFQO-PLSRANOKSA-N

> <FORMULA>
C33H46N2O9

> <MOLECULAR_WEIGHT>
614.736

> <EXACT_MASS>
614.320331069

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34283182630313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid

> <JCHEM_LOGP>
6.385862909666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.995199950978227

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361281939124324

> <JCHEM_PKA_STRONGEST_BASIC>
0.9026860271120943

> <JCHEM_POLAR_SURFACE_AREA>
197.57999999999996

> <JCHEM_REFRACTIVITY>
164.49600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.971 -20.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.304 -21.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.638 -20.997   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.972 -21.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.305 -20.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.639 -21.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.973 -20.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.306 -21.767   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.306 -23.307   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.640 -20.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.974 -21.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.307 -20.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.641 -21.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.975 -20.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.308 -21.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.642 -20.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.976 -21.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.309 -20.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.309 -19.457   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.976 -18.687   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      36.643 -18.687   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      36.643 -17.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.977 -16.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.977 -14.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.731 -13.932   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      37.207 -12.467   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      38.747 -12.467   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.777 -11.322   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.284 -11.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.759 -13.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.729 -14.252   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.223 -13.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.309 -16.377   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      35.309 -14.837   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      33.976 -17.147   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      36.643 -21.767   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      37.413 -20.433   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      37.977 -22.537   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.310 -21.767   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      40.644 -22.537   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      39.310 -20.227   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      35.873 -23.100   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      34.333 -23.100   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      36.643 -24.434   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   24   27                                                  
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   18   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₂O₉

Average Mass

614.7360 Da

Monoisotopic Mass

614.32033 Da

IUPAC Name

2-[(2E)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid

Traditional Name

2-[(2E)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CCCCCC\C=C\C(C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C33H46N2O9/c1-2-3-4-7-10-15-24(36)16-11-8-5-6-9-12-18-26(33(44,32(42)43)21-29(37)38)30(39)35-28(31(40)41)20-23-22-34-27-19-14-13-17-25(23)27/h12-14,17-19,22,26,28,34,44H,2-11,15-16,20-21H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b18-12+/t26?,28-,33?/m0/s1

InChI Key

KXOCQGQADUMFQO-PLSRANOKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trichoderma viride	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
3-alkylindole
Indole
Indole or derivatives
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Tertiary alcohol
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.39	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.58 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	164.5 m³·mol⁻¹	ChemAxon
Polarizability	68.34 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102068321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid (NP0213174)

MOL for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

3D MOL for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

3D SDF for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

3D-SDF for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

PDB for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

3D PDB for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

SMILES for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

INCHI for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

Structure for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)

3D Structure for NP0213174 (2-[(2e)-1-{[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]-c-hydroxycarbonimidoyl}-10-oxoheptadec-2-en-1-yl]-2-hydroxybutanedioic acid)