NP-MRD: Showing NP-Card for cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+ (NP0032097)

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Record Information

Version

2.0

Created at

2021-06-19 22:59:28 UTC

Updated at

2021-06-30 00:01:05 UTC

NP-MRD ID

NP0032097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+

Provided By

JEOL Database JEOL Logo

Description

763896-30-6 Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+ is found in Lobularia maritima L. and Sambucus canadensis . cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+ was first documented in 2006 (Tatsuzawa, F., et al.). Based on a literature review very few articles have been published on 763896-30-6.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100593D          

108114  0  0  0  0            999 V2000
   -1.6095   -1.7161    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.0111   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -3.1633   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -3.6302   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -3.0976   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -3.1687    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.6714    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -2.1282    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.6320    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -2.0704   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.5540   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -1.3456   -1.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.1026   -0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7239    1.0734   -1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3251    0.7700   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.8400   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9000    1.4552   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    1.3458   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.0049    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.6740    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.1721    3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0165    3.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.2289    4.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6299   -0.9227    5.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -2.0916    4.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2378   -2.9975    3.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1759   -3.3668    4.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -1.7663    3.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4824   -2.7525    3.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.3962    4.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1492   -0.0923    3.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.6849    3.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3784    1.8791    4.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.2193    4.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.0837    4.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.4600    5.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7053    0.8118    2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.4427    1.2668 O   0  3  0  0  0  3  0  0  0  0  0  0
    2.8532    1.4606   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    1.6989   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.3642   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.5507   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    2.0900   -3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.2707   -3.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    2.4504   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    2.9925   -4.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    2.2677   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    2.1790   -3.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0862    3.2973   -3.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.4995   -4.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880    3.3347   -5.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    3.5216   -6.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4193    4.9493   -7.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2754    4.9310   -5.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2519    2.4902   -3.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1223    1.3588   -2.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4926    1.7560   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -3.6209   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -4.4682   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3838   -2.7359    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.8093   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -1.6562   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3857   -0.3864    5.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9091    0.9656    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7768   -0.6615    5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.8569    6.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    0.5752    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.9554    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.2883   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    2.6876   -4.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.1296   -4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5990   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    1.3164   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    2.7523   -5.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0781    5.6718   -6.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    5.0894   -8.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    4.6589   -7.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    6.7905   -7.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    5.6568   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    5.9948   -5.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    3.4339   -2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6451    2.0131   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  39   1
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -1.6095   -1.7161    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.0111   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 67  1  0
 10 69  1  0
 11 70  1  0
  6 66  1  0
  4 65  1  0
  3 64  1  0
  9 68  1  0
M  CHG  1  39   1
M  END


  Mrv1652306202100593D          

108114  0  0  0  0            999 V2000
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M  CHG  1  39   1
M  END
> <DATABASE_ID>
NP0032097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C(O[H])C([H])=C4[O+]=C3C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1

> <INCHI_KEY>
JSYDBTWJIIAZPU-NEVABJEQSA-O

> <FORMULA>
C41H45O22

> <MOLECULAR_WEIGHT>
889.788

> <EXACT_MASS>
889.239699509

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
85.23913804791638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-0.30680000000000174

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.975606266665731

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64741993644012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006

> <JCHEM_REFRACTIVITY>
216.40130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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    7.2291    1.2883   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    2.6876   -4.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.1296   -4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5990   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    1.3164   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    2.7523   -5.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    2.7814   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    3.3150   -6.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    5.6718   -6.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    5.0894   -8.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    4.6589   -7.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    6.7905   -7.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    5.6568   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    5.9948   -5.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    3.4339   -2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    3.6213   -4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    0.4629   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    2.0131   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 18 40  1  0
 40 39  2  0
 40 41  1  0
 23 32  1  0
 41 42  2  0
 32 30  1  0
 42 43  1  0
 30 28  1  0
 43 44  2  0
 28 25  1  0
 44 46  1  0
 25 24  1  0
 46 48  2  0
 48 41  1  0
 24 23  1  0
 46 47  1  0
 44 45  1  0
 28 29  1  0
 18 17  1  0
 30 31  1  0
 35 36  1  0
 21 22  1  0
 32 33  1  0
 26 27  1  0
 20 21  2  0
 51 52  1  0
 21 34  1  0
 52 53  1  0
 34 35  2  0
 16 49  1  0
 60 62  1  0
 62 14  1  0
 14 15  1  0
 15 16  1  0
 62 63  1  0
 60 61  1  0
 49 50  1  0
 53 54  1  0
 13 12  1  0
 49 60  1  0
 35 37  1  0
 12  2  1  0
 37 38  2  0
 38 20  1  0
  7  8  2  0
 54 56  1  0
  8 10  1  0
 56 58  1  0
 10 11  2  0
 58 51  1  0
 11  5  1  0
  5  6  2  0
  6  7  1  0
 54 55  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
 38 39  1  0
  2  1  2  0
 20 19  1  0
  8  9  1  0
 56 57  1  0
 58 59  1  0
 51 50  1  0
 25 26  1  0
 23 22  1  0
 14 13  1  0
 16 17  1  0
 27 80  1  0
 51 96  1  6
 54 99  1  1
 55100  1  0
 59104  1  0
 58103  1  1
 53 97  1  0
 53 98  1  0
 57102  1  0
 56101  1  6
 23 76  1  1
 28 81  1  6
 29 82  1  0
 30 83  1  1
 31 84  1  0
 32 85  1  6
 33 86  1  0
 26 78  1  0
 26 79  1  0
 25 77  1  1
 34 87  1  0
 37 89  1  0
 19 75  1  0
 42 90  1  0
 43 91  1  0
 48 94  1  0
 47 93  1  0
 45 92  1  0
 36 88  1  0
 16 74  1  1
 62107  1  6
 63108  1  0
 60105  1  1
 61106  1  0
 49 95  1  6
 13 71  1  0
 13 72  1  0
 14 73  1  1
  7 67  1  0
 10 69  1  0
 11 70  1  0
  6 66  1  0
  4 65  1  0
  3 64  1  0
  9 68  1  0
M  CHG  1  39   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.609  -1.716   0.500  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.120  -2.011  -0.568  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.749  -3.163  -1.416  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.504  -3.630  -1.600  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.736  -3.098  -1.028  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.995  -3.169   0.345  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.189  -2.671   0.866  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.135  -2.128   0.006  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.283  -1.632   0.546  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.911  -2.070  -1.365  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.706  -2.554  -1.880  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.119  -1.346  -1.204  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.516  -0.103  -0.594  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.724   1.073  -1.193  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.325   0.770  -1.135  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.485   1.840  -1.549  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.900   1.455  -1.415  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.452   1.346  -0.160  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.705   1.005   0.968  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.317   0.674   2.189  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.614   0.172   3.309  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.740   0.017   3.158  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.560   0.229   4.318  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.630  -0.923   5.158  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.247  -2.092   4.595  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.238  -2.998   3.869  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.176  -3.367   4.750  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.449  -1.766   3.692  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.482  -2.753   3.813  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.014  -0.396   4.049  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.149  -0.092   3.223  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.956   0.685   3.832  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.378   1.879   4.514  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.303  -0.219   4.461  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.685  -0.084   4.513  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.396  -0.460   5.611  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.389   0.443   3.443  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.705   0.812   2.292  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.448   1.443   1.267  0.00  0.00           O+1
HETATM   40  C   UNK     0       2.853   1.461  -0.034  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.846   1.699  -1.103  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.200   1.364  -0.856  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.195   1.551  -1.820  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.851   2.090  -3.045  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.818   2.271  -3.987  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.537   2.450  -3.310  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.253   2.993  -4.531  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.542   2.268  -2.352  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.748   2.179  -3.044  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.086   3.297  -3.417  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.204   3.499  -4.835  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.588   3.335  -5.202  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.770   3.522  -6.616  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.419   4.949  -7.032  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.555   5.129  -8.440  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.030   5.238  -6.645  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.350   6.615  -6.886  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.275   4.931  -5.169  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.680   5.103  -4.896  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.252   2.490  -3.204  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.629   2.658  -4.578  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.122   1.359  -2.640  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.493   1.756  -2.710  0.00  0.00           O+0
HETATM   64  H   UNK     0      -2.576  -3.621  -1.950  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.361  -4.468  -2.281  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.263  -3.612   1.016  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.384  -2.736   1.933  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.002  -1.809  -0.091  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.652  -1.656  -2.042  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.531  -2.511  -2.954  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.366  -0.144   0.491  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.592   0.020  -0.756  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.931   1.954  -0.570  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.656   2.731  -0.928  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.371   0.864   0.902  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.127   1.041   4.918  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.595  -2.659   5.467  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.732  -3.912   3.523  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.789  -2.498   3.009  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.274  -4.131   4.348  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.160  -1.769   2.636  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.727  -2.834   4.754  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.386  -0.386   5.081  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.663  -0.923   3.153  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.909   0.966   2.773  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.312   2.017   4.257  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.777  -0.662   5.303  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.803  -0.857   6.277  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.464   0.575   3.490  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.494   0.955   0.112  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.229   1.288  -1.612  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.364   2.688  -4.746  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.283   3.130  -4.588  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.538   2.599  -2.594  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.465   1.316  -3.662  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.378   2.752  -5.386  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.178   2.781  -7.170  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.818   3.315  -6.858  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.078   5.672  -6.535  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.504   5.089  -8.661  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.720   4.659  -7.272  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.073   6.790  -7.809  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.252   5.657  -4.537  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.887   5.995  -5.254  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.498   3.434  -2.699  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.537   3.621  -4.766  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.005   0.463  -3.263  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.645   2.013  -3.642  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    3    1                                                  
CONECT    3    4    2   64                                                  
CONECT    4    5    3   65                                                  
CONECT    5   11    6    4                                                  
CONECT    6    5    7   66                                                  
CONECT    7    8    6   67                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   68                                                       
CONECT   10    8   11   69                                                  
CONECT   11   10    5   70                                                  
CONECT   12   13    2                                                       
CONECT   13   12   14   71   72                                             
CONECT   14   62   15   13   73                                             
CONECT   15   14   16                                                       
CONECT   16   49   15   17   74                                             
CONECT   17   18   16                                                       
CONECT   18   19   40   17                                                  
CONECT   19   18   20   75                                                  
CONECT   20   21   38   19                                                  
CONECT   21   22   20   34                                                  
CONECT   22   21   23                                                       
CONECT   23   32   24   22   76                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   77                                             
CONECT   26   27   25   78   79                                             
CONECT   27   26   80                                                       
CONECT   28   30   25   29   81                                             
CONECT   29   28   82                                                       
CONECT   30   32   28   31   83                                             
CONECT   31   30   84                                                       
CONECT   32   23   30   33   85                                             
CONECT   33   32   86                                                       
CONECT   34   21   35   87                                                  
CONECT   35   36   34   37                                                  
CONECT   36   35   88                                                       
CONECT   37   35   38   89                                                  
CONECT   38   37   20   39                                                  
CONECT   39   40   38                                                       
CONECT   40   18   39   41                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   90                                                  
CONECT   43   42   44   91                                                  
CONECT   44   43   46   45                                                  
CONECT   45   44   92                                                       
CONECT   46   44   48   47                                                  
CONECT   47   46   93                                                       
CONECT   48   46   41   94                                                  
CONECT   49   16   50   60   95                                             
CONECT   50   49   51                                                       
CONECT   51   52   58   50   96                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   97   98                                             
CONECT   54   53   56   55   99                                             
CONECT   55   54  100                                                       
CONECT   56   54   58   57  101                                             
CONECT   57   56  102                                                       
CONECT   58   56   51   59  103                                             
CONECT   59   58  104                                                       
CONECT   60   62   61   49  105                                             
CONECT   61   60  106                                                       
CONECT   62   60   14   63  107                                             
CONECT   63   62  108                                                       
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   19                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   45                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   51                                                            
CONECT   97   53                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
CONECT  102   57                                                            
CONECT  103   58                                                            
CONECT  104   59                                                            
CONECT  105   60                                                            
CONECT  106   61                                                            
CONECT  107   62                                                            
CONECT  108   63                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  228    0
END

RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -1.6095   -1.7161    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.0111   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -3.1633   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -3.6302   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -3.0976   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -3.1687    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.6714    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -2.1282    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.6320    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -2.0704   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.5540   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -1.3456   -1.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.1026   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.0734   -1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3251    0.7700   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.8400   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9000    1.4552   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    1.3458   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.0049    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    0.6740    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.1721    3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0165    3.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.2289    4.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6299   -0.9227    5.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -2.0916    4.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2378   -2.9975    3.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -3.3668    4.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -1.7663    3.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4824   -2.7525    3.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -0.3962    4.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1492   -0.0923    3.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.6849    3.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3784    1.8791    4.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.2193    4.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.0837    4.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.4600    5.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    0.4434    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.8118    2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.4427    1.2668 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.8532    1.4606   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    1.6989   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.3642   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.5507   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    2.0900   -3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.2707   -3.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    2.4504   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    2.9925   -4.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    2.2677   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    2.1790   -3.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0862    3.2973   -3.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.4995   -4.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880    3.3347   -5.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    3.5216   -6.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    4.9493   -7.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5551    5.1294   -8.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    5.2377   -6.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    6.6151   -6.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    4.9310   -5.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6804    5.1025   -4.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    2.4902   -3.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6289    2.6576   -4.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    1.3588   -2.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4926    1.7560   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -3.6209   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3838   -2.7359    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.8093   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6631   -0.9230    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    0.9656    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    2.0168    4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.6615    5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.8569    6.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    0.5752    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.9554    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.2883   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    2.6876   -4.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.1296   -4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5990   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8176    3.3150   -6.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2520    5.6568   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0045    0.4629   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    2.0131   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  39   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅O₂₂

Average Mass

889.7880 Da

Monoisotopic Mass

889.23970 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C(O[H])C([H])=C4[O+]=C3C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1

InChI Key

JSYDBTWJIIAZPU-NEVABJEQSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CF₃COOD (9 : 1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CF₃COOD (9 : 1), 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

Species Name	Source	Reference
Lobularia maritima	JEOL database	Tatsuzawa, F., et al, Phytochemistry 67, 1287 (2006)
Sambucus canadensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	-0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	216.4 m³·mol⁻¹	ChemAxon
Polarizability	85.24 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

5034731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6602295

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tatsuzawa, F., et al. (2006). Tatsuzawa, F., et al, Phytochemistry 67, 1287 (2006). Phytochem..

Showing NP-Card for cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+ (NP0032097)

MOL for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

3D MOL for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

3D SDF for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

3D-SDF for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

PDB for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

3D PDB for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

SMILES for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

INCHI for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

Structure for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)

3D Structure for NP0032097 (cyanidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(trans-p-coumaroyl)-beta-D-g+)