NP-MRD: Showing NP-Card for (-)-Watterose E (NP0081208)

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Record Information

Version

2.0

Created at

2022-04-29 02:10:34 UTC

Updated at

2022-04-29 02:10:34 UTC

NP-MRD ID

NP0081208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Watterose E

Description

Watterose E 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. (-)-Watterose E is found in Polygala wattersii. Based on a literature review very few articles have been published on Watterose E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204102D          

 84 90  0  0  1  0            999 V2000
    3.1629    2.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3560    2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1010    1.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3595    0.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1665    0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2279    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7571   -0.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0121    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    3.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    5.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    4.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3092   -0.9234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0542   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6952   -1.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8882   -1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5292   -0.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0391    0.5728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3199    1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    0.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -2.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -3.2773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2118   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -4.5468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1318   -4.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8769   -3.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4792   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7032   -4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6469   -5.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9033   -2.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423   -2.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324   -0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    0.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7301   -0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2940    1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7168    3.0965    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  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
  4 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 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
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
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 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
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 43 44  1  0  0  0  0
 31 45  1  6  0  0  0
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M  END

     RDKit          3D

148154  0  0  0  0  0  0  0  0999 V2000
   -0.4718    6.9240    4.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    7.6151    4.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    7.1163    3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    5.9735    2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9239    4.2335    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    3.6625    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4282   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    1.8571   -1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.8538   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    0.6827   -0.9905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5789   -0.5026    0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7363   -7.4135   -4.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204102D          

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    3.7168    3.0965    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  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
  4 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 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
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 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
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 43 44  1  0  0  0  0
 31 45  1  6  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 49 60  1  1  0  0  0
 48 61  1  6  0  0  0
 61 62  1  0  0  0  0
 46 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 72 75  1  0  0  0  0
 71 76  1  0  0  0  0
 29 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
  3 82  1  6  0  0  0
  2 83  1  1  0  0  0
  1 84  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H64O30/c1-24(57)73-21-35-40(65)43(68)45(70)52(77-35)80-47-46(79-38(63)16-12-27-10-14-30(60)32(18-27)72-3)36(22-74-25(2)58)78-53(48(47)81-51-44(69)42(67)39(64)33(19-55)76-51)84-54(23-75-37(62)15-11-26-9-13-29(59)31(61)17-26)49(41(66)34(20-56)83-54)82-50(71)28-7-5-4-6-8-28/h4-18,33-36,39-49,51-53,55-56,59-61,64-70H,19-23H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51+,52+,53-,54+/m1/s1

> <INCHI_KEY>
WANISNGGMCJLAD-YKFVCLMHSA-N

> <FORMULA>
C54H64O30

> <MOLECULAR_WEIGHT>
1193.076

> <EXACT_MASS>
1192.348240661

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
113.51063542961393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.3064586196666657

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.949176656263885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.121869663481528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622843819152

> <JCHEM_POLAR_SURFACE_AREA>
448.1000000000001

> <JCHEM_REFRACTIVITY>
273.26699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.904   4.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.398   4.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.922   2.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.404   1.354   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.911   1.674   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.387   3.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.892   2.814   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.364   1.348   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.869   1.023   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.903   2.164   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.340  -0.443   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.024   0.601   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.507  -0.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.013  -0.579   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.489   0.885   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.459   2.030   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.952   1.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.935   3.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.441   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.917   5.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.886   6.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.362   7.888   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.869   8.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.899   7.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.423   5.599   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.344   9.673   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.332   9.033   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.808  10.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.044  -1.724   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.568  -3.188   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.062  -3.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.031  -2.364   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.525  -2.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.494  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.988  -1.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.043  -0.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.433   0.749   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.940   1.069   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.970  -0.075   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.476   0.245   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.771   1.986   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.597   1.893   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.549  -1.036   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.579   0.109   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.586  -4.973   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.616  -6.118   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.862  -7.023   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.386  -8.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.846  -8.487   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.370  -7.023   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.906  -6.547   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.761  -7.577   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.081  -9.084   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.297  -7.102   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.152  -8.132   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.313  -7.656   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.633  -6.150   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.488  -5.119   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.976  -5.595   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.941  -9.733   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.291  -9.733   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.665 -11.140   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.647  -4.973   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.153  -5.293   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.183  -4.149   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.707  -2.684   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.690  -4.469   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.720  -3.325   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.227  -3.645   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.257  -2.500   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.763  -2.821   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.239  -4.285   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.209  -5.430   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.702  -5.109   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      18.746  -4.605   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      17.794  -1.676   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       9.550  -1.404   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      10.026   0.061   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      11.532   0.381   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      12.563  -0.763   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      12.008   1.846   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       2.416   2.534   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       3.367   5.463   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       6.938   5.780   0.000  0.00  0.00           O+0
CONECT    1    2    6   84                                                  
CONECT    2    1    3   83                                                  
CONECT    3    2    4   82                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   14   30   77                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   13   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   50   63                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   61                                                  
CONECT   49   48   50   60                                                  
CONECT   50   49   46   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   49                                                            
CONECT   61   48   62                                                       
CONECT   62   61                                                            
CONECT   63   46   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
CONECT   75   72                                                            
CONECT   76   71                                                            
CONECT   77   29   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82    3                                                            
CONECT   83    2                                                            
CONECT   84    1                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₆₄O₃₀

Average Mass

1193.0760 Da

Monoisotopic Mass

1192.34824 Da

IUPAC Name

(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C54H64O30/c1-24(57)73-21-35-40(65)43(68)45(70)52(77-35)80-47-46(79-38(63)16-12-27-10-14-30(60)32(18-27)72-3)36(22-74-25(2)58)78-53(48(47)81-51-44(69)42(67)39(64)33(19-55)76-51)84-54(23-75-37(62)15-11-26-9-13-29(59)31(61)17-26)49(41(66)34(20-56)83-54)82-50(71)28-7-5-4-6-8-28/h4-18,33-36,39-49,51-53,55-56,59-61,64-70H,19-23H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51+,52+,53-,54+/m1/s1

InChI Key

WANISNGGMCJLAD-YKFVCLMHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Polygala wattersii	Plant	KNApSAcK

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
Pentacarboxylic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Anisole
Phenoxy compound
Styrene
Catechol
Phenol ether
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketal
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.25	ALOGPS
logP	0.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	448.1 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	273.27 m³·mol⁻¹	ChemAxon
Polarizability	113.51 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

C00046968

Chemspider ID

8947972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10772657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Watterose E (NP0081208)

MOL for NP0081208 ((-)-Watterose E)

3D MOL for NP0081208 ((-)-Watterose E)

3D SDF for NP0081208 ((-)-Watterose E)

3D-SDF for NP0081208 ((-)-Watterose E)

PDB for NP0081208 ((-)-Watterose E)

3D PDB for NP0081208 ((-)-Watterose E)

SMILES for NP0081208 ((-)-Watterose E)

INCHI for NP0081208 ((-)-Watterose E)

Structure for NP0081208 ((-)-Watterose E)

3D Structure for NP0081208 ((-)-Watterose E)