NP-MRD: Showing NP-Card for 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (NP0244622)

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Record Information

Version

2.0

Created at

2022-09-07 05:28:14 UTC

Updated at

2022-09-07 05:28:14 UTC

NP-MRD ID

NP0244622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Description

6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is found in Penares sollasi.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207282D          

 59 61  0  0  0  0            999 V2000
  -13.5577  -15.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7372  -15.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1852  -15.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3567  -14.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178  -16.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9047  -17.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3247  -16.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6603  -17.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4808  -17.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8163  -18.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9657  -16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 17 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   14.2934   -0.5909    2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7551   -0.3666    1.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3620    0.8887    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    2.0369    1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4250    0.6266   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285    1.5100   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    2.8597   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150    1.1215   -2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249    1.6662   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    1.2712   -2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    1.7260   -2.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    1.1475   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -0.3431   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -0.9242   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -0.9442    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    0.1682    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.5782   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6023   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.0451   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.0499   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.3236    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.7459    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0789    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.0962    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -2.1753    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -1.1780    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    0.2276    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    0.2407    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -0.1266   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3409    0.3303    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482    1.1071    1.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1673    2.4655    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687    3.2434    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    2.9963    1.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851    1.1196    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4811    0.2975    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6978    0.8920   -0.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4190    0.1919   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5066   -1.1166   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9186   -2.0108   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -1.5833   -2.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5842   -1.1121    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6549   -2.4234    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1366   -0.2548    1.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1434   -1.2809    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354   -0.9814    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5397    0.3970    3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0691    3.1256   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2173    1.6074   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.0592   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345    2.7638   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    1.2728   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    1.7731   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    0.1741   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    1.4376   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    2.8264   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4375   -1.5771    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.0957    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -1.4190    3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -2.3952    3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -3.0916    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0244622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CC(O)=O)C(=O)\C(=C(\O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26-

> <INCHI_KEY>
CJFCEPSLGAUQNN-WCTVFOPTSA-N

> <FORMULA>
C41H69NO17

> <MOLECULAR_WEIGHT>
847.993

> <EXACT_MASS>
847.456549766

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.9103433890859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
3.511685342000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.118781728139272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340863280252496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69336399445967

> <JCHEM_POLAR_SURFACE_AREA>
290.51

> <JCHEM_REFRACTIVITY>
208.8651000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic 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     -25.308 -29.617   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -23.776 -29.778   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -22.746 -28.634   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -23.066 -27.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -21.339 -29.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -20.005 -26.950   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004 -29.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -29.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -29.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669 -30.800   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337 -33.880   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669 -33.880   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670 -31.570   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.004 -29.260   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.672 -26.180   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.672 -29.260   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.005 -28.490   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005 -31.570   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.338 -31.570   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.338 -33.110   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -21.500 -30.792   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -20.355 -31.822   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -23.006 -31.112   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -23.633 -32.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.164 -32.680   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -25.790 -34.086   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -26.069 -31.434   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   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   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   36   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   30   52                                                  
CONECT   52   51                                                            
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    2   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₉NO₁₇

Average Mass

847.9930 Da

Monoisotopic Mass

847.45655 Da

IUPAC Name

6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1C(CC(O)=O)C(=O)\C(=C(\O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)C1=O

InChI Identifier

InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26-

InChI Key

CJFCEPSLGAUQNN-WCTVFOPTSA-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
Penares sollasi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.51	ChemAxon
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.51 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	208.87 m³·mol⁻¹	ChemAxon
Polarizability	94.91 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (NP0244622)

MOL for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)