NP-MRD: Showing NP-Card for (2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid (NP0275556)

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Record Information

Version

2.0

Created at

2022-09-08 23:20:20 UTC

Updated at

2022-09-08 23:20:20 UTC

NP-MRD ID

NP0275556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid

Description

Topostin d654 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Thus, topostin D654 is considered to be a fatty amide. Based on a literature review very few articles have been published on Topostin d654.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092201202D          

 45 44  0  0  1  0            999 V2000
   16.0875    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    5.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    4.7506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6612    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5177    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 C   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  1  0  0  0  0
  9 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
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 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
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   -8.3859    5.3156   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2350    3.6409   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 15 74  1  0
 15 75  1  0
 17 76  1  0
 19 77  1  0
 19 78  1  0
 21 79  1  0
 23 80  1  1
 24 81  1  0
 24 82  1  0
 25 83  1  0
 28 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 45112  1  0
 45113  1  0
M  END


  Mrv1652309092201202D          

 45 44  0  0  1  0            999 V2000
   16.0875    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    5.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    4.7506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6612    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 C   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  1  0  0  0  0
  9 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  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=N[C@@H](CO)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1

> <INCHI_KEY>
FYYPBKAUUIEWNN-ZWXJPIIXSA-N

> <FORMULA>
C36H68N2O7

> <MOLECULAR_WEIGHT>
640.947

> <EXACT_MASS>
640.502652538

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.39324532744351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(1-hydroxy-2-{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid

> <JCHEM_LOGP>
9.973287395595646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0330918265062055

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281575081855665

> <JCHEM_PKA_STRONGEST_BASIC>
2.377626112794563

> <JCHEM_POLAR_SURFACE_AREA>
149.01

> <JCHEM_REFRACTIVITY>
180.22510000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(1-hydroxy-2-{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]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  C   UNK     0      30.030  15.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  15.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.700  15.028   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      43.367  15.798   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      44.700  13.488   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      43.367  12.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.367  11.178   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      42.033  10.408   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      44.700  10.408   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      44.700   8.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.034   8.098   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      46.034   6.558   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      43.367   8.098   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      43.367   6.558   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      42.033   8.868   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      47.368  18.108   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      64.706  15.798   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   14   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₈N₂O₇

Average Mass

640.9470 Da

Monoisotopic Mass

640.50265 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=N[C@@H](CO)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1

InChI Key

FYYPBKAUUIEWNN-ZWXJPIIXSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Hydroxy acid
N-acyl-amine
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

8524643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

10349186

PDB ID

Not Available

ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid (NP0275556)

MOL for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

3D MOL for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

3D SDF for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

3D-SDF for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

PDB for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

3D PDB for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

SMILES for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

INCHI for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

Structure for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)

3D Structure for NP0275556 ((2s)-3-hydroxy-2-[(1-hydroxy-2-{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}ethylidene)amino]propanoic acid)