NP-MRD: Showing NP-Card for Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331638)

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Record Information

Version

1.0

Created at

2023-05-18 04:09:43 UTC

Updated at

2024-04-19 09:48:04 UTC

NP-MRD ID

NP0331638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305182306092D          

 50 55  0  0  1  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6420   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496   -4.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2693   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -4.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8936   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  7 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 50  1  1  0  0  0
M  END


  Mrv1652305182306092D          

 50 55  0  0  1  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6420   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496   -4.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2693   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -4.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8936   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  7 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0331638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(C)=O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O13/c1-19-31(40)25(44-7)16-30(46-19)50-32-20(2)47-29(17-26(32)45-8)49-24-10-11-33(5)23(15-24)9-12-36(42)27(33)18-28(48-22(4)39)34(6)35(41,21(3)38)13-14-37(34,36)43/h9,19-20,24-32,40-43H,10-18H2,1-8H3/t19-,20+,24-,25-,26-,27?,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
YLZHSFZMGJWOSA-UKQKFIDFSA-N

> <FORMULA>
C37H58O13

> <MOLECULAR_WEIGHT>
710.858

> <EXACT_MASS>
710.387741928

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48971809903892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

> <JCHEM_LOGP>
1.599187108333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94119449622599

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.331728963674209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5080223941569724

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
176.8691

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.998  -6.023   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.468  -8.649   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.984  -8.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.981  -4.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.401  -5.566   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.277   0.073   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.308  -2.387   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28   33                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   20                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   11   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    7                                                       
CONECT   27    5   28                                                       
CONECT   28   27    2                                                       
CONECT   29    3   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   42                                             
CONECT   32   31                                                            
CONECT   33   31    2   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42   45                                             
CONECT   41   40                                                            
CONECT   42   40   31   43   50                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₃

Average Mass

710.8580 Da

Monoisotopic Mass

710.38774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(C)=O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@@H](C)[C@H]1O

InChI Identifier

InChI=1S/C37H58O13/c1-19-31(40)25(44-7)16-30(46-19)50-32-20(2)47-29(17-26(32)45-8)49-24-10-11-33(5)23(15-24)9-12-36(42)27(33)18-28(48-22(4)39)34(6)35(41,21(3)38)13-14-37(34,36)43/h9,19-20,24-32,40-43H,10-18H2,1-8H3/t19-,20+,24-,25-,26-,27?,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+/m0/s1

InChI Key

YLZHSFZMGJWOSA-UKQKFIDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2023-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470802 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.895014459 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331638)

MOL for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D MOL for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D SDF for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D-SDF for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

PDB for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D PDB for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

SMILES for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

INCHI for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

Structure for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D Structure for NP0331638 (Metaplexigenin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)