NP-MRD: Showing NP-Card for herdmanine d (NP0283307)

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Record Information

Version

2.0

Created at

2022-09-09 10:30:55 UTC

Updated at

2022-09-09 10:30:55 UTC

NP-MRD ID

NP0283307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

herdmanine d

Description

Herdmanine D belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. herdmanine d is found in Herdmania momus. Based on a literature review very few articles have been published on Herdmanine D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212302D          

 26 28  0  0  1  0            999 V2000
    0.4161   -5.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -7.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -7.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 14 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.4867   -0.1589    1.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.3593    1.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5604    0.8574    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.7174    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.1162    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.9857    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4654    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.3494   -0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.4050   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.4409   -1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.4059   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.3858   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    1.9735   -1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    0.7406   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398   -0.1394   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230   -1.3913   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -2.5844   -0.2635 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.7524   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -3.0009    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -0.8737   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.3775   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0744   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.1946   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.5633    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -2.0120    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -2.2791    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.5775    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    0.2104    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -0.3928    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    1.7993    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    0.9748   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    1.5277    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.2995    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    3.3525   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    2.5169   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3187    0.1565   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -3.3218    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -1.1748    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.3379   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.1220   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -1.8744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
  2 24  1  0
 24 26  1  0
 24 25  2  0
 23  4  1  0
 21 11  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
M  END


  Mrv1652309092212302D          

 26 28  0  0  1  0            999 V2000
    0.4161   -5.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -7.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -7.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 14 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CC1=CC=C(OC(=O)C2=CNC3=CC(Br)=C(O)C=C23)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1

> <INCHI_KEY>
PKFPVOPFIFUXPW-AWEZNQCLSA-N

> <FORMULA>
C18H15BrN2O5

> <MOLECULAR_WEIGHT>
419.231

> <EXACT_MASS>
418.016435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65959011138017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(6-bromo-5-hydroxy-1H-indole-3-carbonyloxy)phenyl]propanoic acid

> <JCHEM_LOGP>
1.039359791409149

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.621110404278269

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5561461544580473

> <JCHEM_PKA_STRONGEST_BASIC>
9.455377858485393

> <JCHEM_POLAR_SURFACE_AREA>
125.64

> <JCHEM_REFRACTIVITY>
97.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[4-(6-bromo-5-hydroxy-1H-indole-3-carbonyloxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0       0.777 -11.016   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.730 -11.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.143  -4.334   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       7.591   0.237   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.206 -12.801   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.712 -13.121   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.175 -13.946   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   11   14                                                  
CONECT   22    7   23                                                       
CONECT   23   22    4                                                       
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₅BrN₂O₅

Average Mass

419.2310 Da

Monoisotopic Mass

418.01644 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

N[C@@H](CC1=CC=C(OC(=O)C2=CNC3=CC(Br)=C(O)C=C23)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1

InChI Key

PKFPVOPFIFUXPW-AWEZNQCLSA-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
Herdmania momus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Indolecarboxylic acid derivative
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Hydroxyindole
L-alpha-amino acid
Phenol ester
Indole
Indole or derivatives
Phenoxy compound
2-bromophenol
Pyrrole-3-carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Vinylogous amide
Pyrrole
Carboxylic acid ester
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Organic oxygen compound
Primary amine
Organobromide
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indolyl carboxylic acid (CHEBI:69269 )

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

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

27025585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53483957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for herdmanine d (NP0283307)

MOL for NP0283307 (herdmanine d)

3D MOL for NP0283307 (herdmanine d)

3D SDF for NP0283307 (herdmanine d)

3D-SDF for NP0283307 (herdmanine d)

PDB for NP0283307 (herdmanine d)

3D PDB for NP0283307 (herdmanine d)

SMILES for NP0283307 (herdmanine d)

INCHI for NP0283307 (herdmanine d)

Structure for NP0283307 (herdmanine d)

3D Structure for NP0283307 (herdmanine d)