NP-MRD: Showing NP-Card for (2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid (NP0267105)

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Record Information

Version

2.0

Created at

2022-09-08 11:46:40 UTC

Updated at

2022-09-08 11:46:40 UTC

NP-MRD ID

NP0267105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid

Description

147334-89-2, Also known as stevastelin b, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 147334-89-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213462D          

 46 45  0  0  1  0            999 V2000
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0901    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2336    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2336    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    2.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3757    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
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  6 31  1  0  0  0  0
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 34 33  1  6  0  0  0
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 41 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
M  END

     RDKit          3D

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 21 76  1  0
 21 77  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 16 68  1  1
 17 69  1  0
 14 64  1  6
 15 65  1  0
 15 66  1  0
 15 67  1  0
 12 62  1  1
 13 63  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
  9 57  1  0
  6 56  1  1
 32 97  1  0
 34 98  1  6
 44103  1  6
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 36 99  1  0
 38100  1  6
 39101  1  0
 43102  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  2 49  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309082213462D          

 46 45  0  0  1  0            999 V2000
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8046    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    1.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5191    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    2.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3757    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  4  0  0  0
 31 33  2  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  4  0  0  0
 35 37  2  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0267105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C=O)C(O)=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O9/c1-8-10-11-12-13-14-15-16-17-18-19-20-26(40)22(3)28(41)23(4)30(42)37-29(34(6,7)9-2)32(44)36-27(24(5)39)31(43)35-25(21-38)33(45)46/h9,21-29,39-41H,2,8,10-20H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,42)(H,45,46)/t22-,23-,24-,25+,26-,27+,28-,29-/m1/s1

> <INCHI_KEY>
HIRFPWCSYAMYPE-UXNIWNHASA-N

> <FORMULA>
C34H61N3O9

> <MOLECULAR_WEIGHT>
655.874

> <EXACT_MASS>
655.440780556

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.93729294265566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-3,3-dimethyl-2-{[(2R,3R,4R,5R)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid

> <JCHEM_LOGP>
6.130528410917695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4557937564817753

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8822775181330855

> <JCHEM_PKA_STRONGEST_BASIC>
1.672361339130567

> <JCHEM_POLAR_SURFACE_AREA>
212.82999999999998

> <JCHEM_REFRACTIVITY>
176.43730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-3,3-dimethyl-2-{[(2R,3R,4R,5R)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.272  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.502  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.732   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.168  10.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.835   9.336   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.169  10.106   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.503   7.796   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.836  11.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.170   7.796   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.504  11.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.837   7.796   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.835   7.796   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.169   7.026   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.502   7.026   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.502   5.486   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.835   4.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.169   5.486   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      10.835   3.176   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.169   2.406   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.169   0.866   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.835   0.096   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.503   3.176   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.836   2.406   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.503   4.716   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.168   4.716   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.168   3.176   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.834   5.486   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   34   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
Stevastelin b	MeSH

Chemical Formula

C₃₄H₆₁N₃O₉

Average Mass

655.8740 Da

Monoisotopic Mass

655.44078 Da

IUPAC Name

(2S)-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-3,3-dimethyl-2-{[(2R,3R,4R,5R)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid

Traditional Name

(2S)-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-3,3-dimethyl-2-{[(2R,3R,4R,5R)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C=O)C(O)=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C34H61N3O9/c1-8-10-11-12-13-14-15-16-17-18-19-20-26(40)22(3)28(41)23(4)30(42)37-29(34(6,7)9-2)32(44)36-27(24(5)39)31(43)35-25(21-38)33(45)46/h9,21-29,39-41H,2,8,10-20H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,42)(H,45,46)/t22-,23-,24-,25+,26-,27+,28-,29-/m1/s1

InChI Key

HIRFPWCSYAMYPE-UXNIWNHASA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
1,3-dicarbonyl compound
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Aldehyde
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic nitrogen 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
logP	6.13	ChemAxon
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.83 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	176.44 m³·mol⁻¹	ChemAxon
Polarizability	73.94 Å³	ChemAxon
Number of Rings	0	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

C00016702

Chemspider ID

2338938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid (NP0267105)

MOL for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

3D MOL for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

3D SDF for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

3D-SDF for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

PDB for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

3D PDB for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

SMILES for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

INCHI for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

Structure for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)

3D Structure for NP0267105 ((2s)-2-{[(2s,3r)-1,3-dihydroxy-2-{[(2s)-1-hydroxy-3,3-dimethyl-2-{[(2r,3r,4r,5r)-1,3,5-trihydroxy-2,4-dimethyloctadecylidene]amino}pent-4-en-1-ylidene]amino}butylidene]amino}-3-oxopropanoic acid)