NP-MRD: Showing NP-Card for pescaprein xxvii (NP0325994)

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Record Information

Version

1.0

Created at

2022-09-12 07:10:43 UTC

Updated at

2022-09-12 07:10:43 UTC

NP-MRD ID

NP0325994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pescaprein xxvii

Description

Pescaprein XXVII belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Pescaprein XXVII is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. pescaprein xxvii is found in Ipomoea pes-caprae. It was first documented in 2011 (PMID: 21338052). Based on a literature review very few articles have been published on pescaprein XXVII.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122209102D          

 90 96  0  0  1  0            999 V2000
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M  END


  Mrv1652309122209102D          

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    0.5757   -3.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3471   -3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -3.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -4.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7499   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -5.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1287   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0797    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9001    0.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0834    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    1.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9052    1.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    1.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0895    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858    0.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0794    0.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3029   -1.2762    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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 40 52  1  0  0  0  0
 28 52  1  0  0  0  0
 52 53  1  6  0  0  0
 26 54  1  0  0  0  0
 54 55  1  6  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  6  0  0  0
 54 66  1  0  0  0  0
 22 66  1  0  0  0  0
 66 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 20 74  1  0  0  0  0
 74 75  1  6  0  0  0
 74 76  1  0  0  0  0
 77 76  1  1  0  0  0
 77 78  1  0  0  0  0
 79 78  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  1  0  0  0
 80 82  1  0  0  0  0
 82 83  1  1  0  0  0
 82 84  1  0  0  0  0
 84 85  1  1  0  0  0
 84 86  1  0  0  0  0
 87 86  1  1  0  0  0
 79 87  1  0  0  0  0
 87 88  1  0  0  0  0
  6 88  1  0  0  0  0
 77 89  1  0  0  0  0
 19 89  1  0  0  0  0
 89 90  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0325994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C4=CC=CC=C4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)83-55-50(74)63(89-56-47(71)45(69)36(7)78-64(56)82-41)80-38(9)52(55)88-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)87-62-49(73)54(51(37(8)79-62)85-59(75)33(4)12-2)84-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1

> <INCHI_KEY>
PDASUJRDCXKFJL-ZERALPNHSA-N

> <FORMULA>
C65H102O25

> <MOLECULAR_WEIGHT>
1283.506

> <EXACT_MASS>
1282.671018784

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
136.9015243498987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_LOGP>
9.207030099666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202964824994504

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771511851919366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11

> <JCHEM_REFRACTIVITY>
315.08439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      19.136   8.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.512   7.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.407   5.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.783   4.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.678   3.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.054   1.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.535   1.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.017  -0.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.295  -0.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.874  -2.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.335  -2.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.076  -3.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.595  -3.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.489  -4.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.008  -3.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.903  -4.948   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.279  -6.441   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.421  -4.527   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.045  -3.033   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.564  -2.612   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.459  -3.685   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.977  -3.263   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.601  -1.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.120  -1.349   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.744   0.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.015  -2.421   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.534  -2.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.158  -0.507   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.263   0.566   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.887   2.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.992   3.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.406   2.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.030   3.974   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.135   5.046   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.616   4.625   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.759   6.539   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.278   6.961   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.865   7.612   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.489   9.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.300   1.408   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.181   1.829   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.557   3.323   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.451   4.395   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.038   3.744   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.414   5.237   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.895   5.658   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.001   4.586   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.482   5.007   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.858   6.501   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.753   7.573   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.271   7.152   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.676  -0.085   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.429  -1.158   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.391  -3.915   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.285  -4.987   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.804  -4.566   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.428  -3.072   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.053  -2.651   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.235  -1.664   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.159  -3.723   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.640  -3.302   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.783  -5.217   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.888  -6.289   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.699  -5.638   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.075  -7.131   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.872  -4.336   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.248  -5.829   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.143  -6.901   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.661  -6.480   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.519  -8.395   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.000  -8.816   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.413  -9.467   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.789 -10.960   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.188  -1.119   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.707  -0.698   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      10.294  -0.047   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      11.775  -0.468   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      13.215   1.165   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      14.361   0.183   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.880   0.605   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.356   0.387   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      12.504   2.098   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      11.023   2.519   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      13.610   3.170   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.234   4.664   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      15.091   2.749   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      15.467   1.256   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      16.948   0.835   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      12.151  -1.961   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      13.632  -2.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   88                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   89                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   66                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   54                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   52                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   32   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   40   28   53                                                  
CONECT   53   52                                                            
CONECT   54   26   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56   65                                                  
CONECT   65   64                                                            
CONECT   66   54   22   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   20   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   89                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   87                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   79   88                                                  
CONECT   88   87    6                                                       
CONECT   89   77   19   90                                                  
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₁₀₂O₂₅

Average Mass

1283.5060 Da

Monoisotopic Mass

1282.67102 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C4=CC=CC=C4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

InChI Identifier

InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)83-55-50(74)63(89-56-47(71)45(69)36(7)78-64(56)82-41)80-38(9)52(55)88-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)87-62-49(73)54(51(37(8)79-62)85-59(75)33(4)12-2)84-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1

InChI Key

PDASUJRDCXKFJL-ZERALPNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea pes-caprae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cinnamate ester (CHEBI:67857 )
macrocyclic lactone (CHEBI:67857 )
pentasaccharide derivative (CHEBI:67857 )
resin glycoside (CHEBI:67857 )

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	9.21	ChemAxon
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	339.11 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	315.08 m³·mol⁻¹	ChemAxon
Polarizability	136.9 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

26344918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52952524

PDB ID

Not Available

ChEBI ID

67857

Good Scents ID

Not Available

References

General References

Yu BW, Luo JG, Wang JS, Zhang DM, Yu SS, Kong LY: Pentasaccharide resin glycosides from Ipomoea pes-caprae. J Nat Prod. 2011 Apr 25;74(4):620-8. doi: 10.1021/np100640f. Epub 2011 Feb 21. [PubMed:21338052 ]
LOTUS database [Link]

Showing NP-Card for pescaprein xxvii (NP0325994)

MOL for NP0325994 (pescaprein xxvii)

3D MOL for NP0325994 (pescaprein xxvii)

3D SDF for NP0325994 (pescaprein xxvii)

3D-SDF for NP0325994 (pescaprein xxvii)

PDB for NP0325994 (pescaprein xxvii)

3D PDB for NP0325994 (pescaprein xxvii)

SMILES for NP0325994 (pescaprein xxvii)

INCHI for NP0325994 (pescaprein xxvii)

Structure for NP0325994 (pescaprein xxvii)

3D Structure for NP0325994 (pescaprein xxvii)