NP-MRD: Showing NP-Card for (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0255914)

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Record Information

Version

2.0

Created at

2022-09-07 20:34:41 UTC

Updated at

2022-09-07 20:34:42 UTC

NP-MRD ID

NP0255914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Description

Hylocerenin belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid is found in Hylocereus monacanthus. (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid was first documented in 2007 (PMID: 17786409). Based on a literature review a small amount of articles have been published on Hylocerenin (PMID: 24767836) (PMID: 27917454) (PMID: 19732900) (PMID: 18088574).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222342D          

 49 52  0  0  1  0            999 V2000
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    7.0714    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072222342D          

 49 52  0  0  1  0            999 V2000
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    4.8174    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    7.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    4.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    5.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    5.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6112    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    6.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  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  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 19 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 13 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0255914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,33,37-39,46H,5-6,9-11H2,1H3,(H,34,35)(H,40,41)(H,42,43)(H,44,45)/b3-2+/t15-,17-,20+,23+,24-,25+,29+,30?/m0/s1

> <INCHI_KEY>
PAVWXODKPIGBQM-GIVIPSSVSA-N

> <FORMULA>
C30H34N2O17

> <MOLECULAR_WEIGHT>
694.599

> <EXACT_MASS>
694.185747643

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61701459607482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_LOGP>
-1.5654139932704423

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.386579514496566

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235444375678214

> <JCHEM_PKA_STRONGEST_BASIC>
2.902819384291194

> <JCHEM_POLAR_SURFACE_AREA>
310.71000000000004

> <JCHEM_REFRACTIVITY>
158.38430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.073  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.993  10.543   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.533  12.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.866  12.853   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.866  14.393   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.200  12.083   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.232   7.658   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.708   9.123   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.215   9.443   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.245   8.299   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.690  10.908   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.678  10.267   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.171   9.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.141  11.092   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.365  10.771   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.617  12.556   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   27                                                       
CONECT   39   24   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   19                                                       
CONECT   44   15   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   13   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3-methylglutarylbetanin	MeSH

Chemical Formula

C₃₀H₃₄N₂O₁₇

Average Mass

694.5990 Da

Monoisotopic Mass

694.18575 Da

IUPAC Name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,33,37-39,46H,5-6,9-11H2,1H3,(H,34,35)(H,40,41)(H,42,43)(H,44,45)/b3-2+/t15-,17-,20+,23+,24-,25+,29+,30?/m0/s1

InChI Key

PAVWXODKPIGBQM-GIVIPSSVSA-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
Selenicereus monacanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Pentacarboxylic acid or derivatives
Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Alpha-amino acid
L-alpha-amino acid
Indole or derivatives
Dihydropyridinecarboxylic acid derivative
Tertiary aliphatic/aromatic amine
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Dihydropyridine
Hydropyridine
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Tertiary alcohol
Amino acid
Carboxylic acid ester
Ketimine
Amino acid or derivatives
Secondary alcohol
Tertiary amine
Carboxylic acid
Allylamine
Azacycle
Oxacycle
Carboxylic acid derivative
Acetal
Organic 1,3-dipolar compound
Enamine
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Imine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
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	-1.6	ChemAxon
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	310.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.38 m³·mol⁻¹	ChemAxon
Polarizability	65.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034541

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

101168510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jerz G, Gebers N, Szot D, Szaleniec M, Winterhalter P, Wybraniec S: Separation of amaranthine-type betacyanins by ion-pair high-speed countercurrent chromatography. J Chromatogr A. 2014 May 30;1344:42-50. doi: 10.1016/j.chroma.2014.03.085. Epub 2014 Apr 12. [PubMed:24767836 ]
Yong YY, Dykes G, Lee SM, Choo WS: Comparative Study of Betacyanin Profile and Antimicrobial Activity of Red Pitahaya (Hylocereus polyrhizus) and Red Spinach (Amaranthus dubius). Plant Foods Hum Nutr. 2017 Mar;72(1):41-47. doi: 10.1007/s11130-016-0586-x. [PubMed:27917454 ]
Wybraniec S, Stalica P, Jerz G, Klose B, Gebers N, Winterhalter P, Sporna A, Szaleniec M, Mizrahi Y: Separation of polar betalain pigments from cacti fruits of Hylocereus polyrhizus by ion-pair high-speed countercurrent chromatography. J Chromatogr A. 2009 Oct 9;1216(41):6890-9. doi: 10.1016/j.chroma.2009.08.035. Epub 2009 Aug 18. [PubMed:19732900 ]
Wybraniec S: Chromatographic investigation on acyl migration in betacyanins and their decarboxylated derivatives. J Chromatogr B Analyt Technol Biomed Life Sci. 2008 Jan 1;861(1):40-7. doi: 10.1016/j.jchromb.2007.11.023. Epub 2007 Nov 23. [PubMed:18088574 ]
Wybraniec S: A method for identification of diastereomers of 2-decarboxy-betacyanins and 2,17-bidecarboxy-betacyanins in reversed-phase HPLC. Anal Bioanal Chem. 2007 Nov;389(5):1611-21. doi: 10.1007/s00216-007-1550-2. Epub 2007 Aug 28. [PubMed:17786409 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0255914)

MOL for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D MOL for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D SDF for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D-SDF for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

PDB for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D PDB for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

SMILES for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

INCHI for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

Structure for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D Structure for NP0255914 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)