NP-MRD: Showing NP-Card for 4''-O-galloyl-violutoside (NP0030250)

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Record Information

Version

2.0

Created at

2021-06-19 21:39:10 UTC

Updated at

2021-06-29 23:58:06 UTC

NP-MRD ID

NP0030250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4''-O-galloyl-violutoside

Provided By

JEOL Database JEOL Logo

Description

4''-O-galloyl-violutoside is found in Cladogynos orientalis. 4''-O-galloyl-violutoside was first documented in 2007 (Kanchanapoom,T.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123393D          

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M  END

     RDKit          3D

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 35 65  1  6
 36 66  1  0
 19 55  1  0
 19 56  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306192123393D          

 72 75  0  0  0  0            999 V2000
    2.8053   -0.1063   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.3252   -4.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.1266   -3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.6501   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.2624   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.2606   -3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -1.4009   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.5364   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.5423   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.4278   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.3517   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -2.4660    0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0679   -2.1680    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -3.1766    2.7361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8959   -2.7836    3.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5296   -1.4940    4.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.0863    5.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7153   -0.8870    5.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    0.0892    4.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0462    1.3700    4.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8392    1.3865    3.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    1.5804    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.7593    1.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    1.5883    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.9695    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.9824   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.3276   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    1.6291   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.6371   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.2540    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.8942    1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.2248    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.4307    5.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    2.6202    6.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.2036    6.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7497    0.1223    7.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -3.3525    3.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5875   -4.4120    4.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -3.7005    1.9869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7202   -3.7911    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.6621    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9452   -3.1228   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.3805   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.0511   -4.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.5568   -5.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.1562   -4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.3973   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.6247   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.6056    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.3731    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -4.1238    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.7374    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -3.5267    4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8804    6.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.3892    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.3434    4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.2648    4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    2.2379   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.4986   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    1.9062   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.9733    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9048    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.4923    6.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.6883    5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.3334    5.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.0177    7.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -2.4386    3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -4.5524    4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -4.6998    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -3.8008    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.7171    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -2.4814   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 24 25  2  0  0  0  0
 30 31  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10  5  2  0  0  0  0
 26 28  2  0  0  0  0
  5  6  1  0  0  0  0
 24 22  1  0  0  0  0
  6  7  2  0  0  0  0
 30 32  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 22 21  1  0  0  0  0
 15 16  1  0  0  0  0
 22 23  2  0  0  0  0
 32 24  1  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
 12 41  1  0  0  0  0
 41 39  1  0  0  0  0
 17 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 37  1  0  0  0  0
  5  3  1  0  0  0  0
 37 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 17 16  1  0  0  0  0
 32 62  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
 31 61  1  0  0  0  0
 12 50  1  6  0  0  0
 37 67  1  1  0  0  0
 38 68  1  0  0  0  0
 39 69  1  6  0  0  0
 40 70  1  0  0  0  0
 41 71  1  1  0  0  0
 42 72  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 51  1  6  0  0  0
  9 49  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 17 54  1  1  0  0  0
 20 57  1  6  0  0  0
 33 63  1  1  0  0  0
 34 64  1  0  0  0  0
 35 65  1  6  0  0  0
 36 66  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(C([H])=C([H])C([H])=C3[H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O16/c1-37-24(36)11-4-2-3-5-14(11)41-26-22(34)20(32)18(30)16(42-26)9-39-25-21(33)19(31)15(8-38-25)40-23(35)10-6-12(27)17(29)13(28)7-10/h2-7,15-16,18-22,25-34H,8-9H2,1H3/t15-,16+,18+,19-,20-,21+,22+,25-,26+/m0/s1

> <INCHI_KEY>
DBIGXRSGJRNCKN-UGUJDFQVSA-N

> <FORMULA>
C26H30O16

> <MOLECULAR_WEIGHT>
598.51

> <EXACT_MASS>
598.153384886

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.955987861637766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(methoxycarbonyl)phenoxy]oxan-2-yl]methoxy}oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.15080745499999898

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.198802957629997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103403088008188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685997901887

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
134.42410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(methoxycarbonyl)phenoxy]oxan-2-yl]methoxy}oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.8053   -0.1063   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.3252   -4.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.1266   -3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.6501   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.2624   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.2606   -3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -1.4009   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.5364   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.5423   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.4278   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.3517   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -2.4660    0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0679   -2.1680    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -3.1766    2.7361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8959   -2.7836    3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.4940    4.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.0863    5.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7153   -0.8870    5.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    0.0892    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.3700    4.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8392    1.3865    3.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    1.5804    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.7593    1.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    1.5883    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.9695    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.9824   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.3276   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    1.6291   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.6371   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.2540    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.8942    1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.2248    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.4307    5.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    2.6202    6.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.2036    6.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7497    0.1223    7.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -3.3525    3.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5875   -4.4120    4.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -3.7005    1.9869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7202   -3.7911    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.6621    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9452   -3.1228   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.3805   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.0511   -4.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.5568   -5.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.1562   -4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.3973   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.6247   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.6056    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.3731    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -4.1238    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.7374    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -3.5267    4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8804    6.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.3892    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.3434    4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.2648    4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    2.2379   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.4986   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    1.9062   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.9733    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9048    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1850    2.6883    5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5136    1.0177    7.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -2.4386    3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -4.5524    4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -4.6998    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -3.8008    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.7171    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -2.4814   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
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 30 31  1  0
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  8  9  2  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.805  -0.106  -4.596  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.469  -0.325  -4.143  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.385  -1.127  -3.050  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.323  -1.650  -2.469  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.037  -1.262  -2.643  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.056  -1.261  -3.607  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.390  -1.401  -3.217  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.711  -1.536  -1.868  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.701  -1.542  -0.904  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.363  -1.428  -1.290  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.634  -1.352  -0.358  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.696  -2.466   0.548  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.068  -2.168   1.718  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.028  -3.177   2.736  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.896  -2.784   3.899  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.530  -1.494   4.403  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.359  -1.086   5.494  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.715  -0.887   5.081  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.862   0.089   4.039  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.046   1.370   4.273  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.839   1.387   3.471  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.022   1.580   2.142  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.098   1.759   1.592  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.278   1.588   1.425  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.279   1.970   0.070  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.476   1.982  -0.638  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.536   2.328  -1.959  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.663   1.629  -0.006  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.847   1.637  -0.692  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.661   1.254   1.331  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.827   0.894   1.942  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.478   1.225   2.056  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.617   1.431   5.737  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.854   2.620   6.007  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.777   0.204   6.120  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.750   0.122   7.558  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.480  -3.353   3.196  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.587  -4.412   4.152  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.347  -3.700   1.987  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.720  -3.791   2.401  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.189  -2.662   0.881  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.945  -3.123  -0.252  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.400   0.381  -3.816  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.265  -1.051  -4.902  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.764   0.557  -5.464  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.821  -1.156  -4.664  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.179  -1.397  -3.966  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.751  -1.625  -1.562  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.974  -1.606   0.147  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.305  -3.373   0.064  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.351  -4.124   2.329  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.925  -2.737   3.526  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.845  -3.527   4.703  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.359  -1.880   6.250  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.630  -0.389   3.082  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.927   0.343   4.023  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.626   2.265   4.015  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.657   2.238  -0.414  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.629   2.499  -2.271  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.596   1.906  -1.599  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.509   0.973   1.244  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.502   0.905   3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.503   1.492   6.382  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.185   2.688   5.300  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.269   0.333   5.816  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.514   1.018   7.870  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.859  -2.439   3.668  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.551  -4.552   4.260  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.091  -4.700   1.612  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.232  -3.801   1.566  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.646  -1.717   1.194  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.784  -2.481  -0.985  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   10    6    3                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9   10    8   49                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   41   13   11   50                                             
CONECT   13   14   12                                                       
CONECT   14   37   13   15   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   17                                                       
CONECT   17   35   18   16   54                                             
CONECT   18   19   17                                                       
CONECT   19   20   18   55   56                                             
CONECT   20   33   19   21   57                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   32                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   59                                                       
CONECT   28   26   30   29                                                  
CONECT   29   28   60                                                       
CONECT   30   31   32   28                                                  
CONECT   31   30   61                                                       
CONECT   32   30   24   62                                                  
CONECT   33   35   20   34   63                                             
CONECT   34   33   64                                                       
CONECT   35   17   33   36   65                                             
CONECT   36   35   66                                                       
CONECT   37   38   39   14   67                                             
CONECT   38   37   68                                                       
CONECT   39   40   41   37   69                                             
CONECT   40   39   70                                                       
CONECT   41   42   12   39   71                                             
CONECT   42   41   72                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
    2.8053   -0.1063   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3896   -1.4009   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.5364   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.5423   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.4278   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.3517   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -2.4660    0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0679   -2.1680    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -3.1766    2.7361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8959   -2.7836    3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0975    1.7593    1.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2789    1.9695    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8466    1.6371   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8267    0.8942    1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.2248    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    1.4307    5.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4796   -3.3525    3.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5875   -4.4120    4.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -3.7005    1.9869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7202   -3.7911    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.6621    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9452   -3.1228   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.3805   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.0511   -4.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.5568   -5.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6260    2.2648    4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6289    2.4986   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    1.9062   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    0.9733    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9048    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1850    2.6883    5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.3334    5.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.0177    7.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -2.4386    3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -4.5524    4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -4.6998    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -3.8008    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.7171    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -2.4814   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 41 42  1  0
 24 25  2  0
 30 31  1  0
  9 10  1  0
 25 26  1  0
 10  5  2  0
 26 28  2  0
  5  6  1  0
 24 22  1  0
  6  7  2  0
 30 32  2  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 22 21  1  0
 15 16  1  0
 22 23  2  0
 32 24  1  0
 26 27  1  0
 28 30  1  0
 28 29  1  0
 12 41  1  0
 41 39  1  0
 17 35  1  0
 35 33  1  0
 33 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 20 21  1  0
 33 34  1  0
 35 36  1  0
 39 37  1  0
  5  3  1  0
 37 14  1  0
  3  4  2  0
 14 13  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 14 15  1  0
 12 11  1  0
 17 16  1  0
 32 62  1  0
 25 58  1  0
 27 59  1  0
 29 60  1  0
 31 61  1  0
 12 50  1  6
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
 15 52  1  0
 15 53  1  0
 14 51  1  6
  9 49  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 17 54  1  1
 20 57  1  6
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 19 55  1  0
 19 56  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₆

Average Mass

598.5100 Da

Monoisotopic Mass

598.15338 Da

IUPAC Name

(3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(methoxycarbonyl)phenoxy]oxan-2-yl]methoxy}oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(methoxycarbonyl)phenoxy]oxan-2-yl]methoxy}oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(C([H])=C([H])C([H])=C3[H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C26H30O16/c1-37-24(36)11-4-2-3-5-14(11)41-26-22(34)20(32)18(30)16(42-26)9-39-25-21(33)19(31)15(8-38-25)40-23(35)10-6-12(27)17(29)13(28)7-10/h2-7,15-16,18-22,25-34H,8-9H2,1H3/t15-,16+,18+,19-,20-,21+,22+,25-,26+/m0/s1

InChI Key

DBIGXRSGJRNCKN-UGUJDFQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Cladogynos orientalis	JEOL database	Kanchanapoom,T., Phytochemistry 68, 692 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.1	ALOGPS
logP	-0.15	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.42 m³·mol⁻¹	ChemAxon
Polarizability	54.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kanchanapoom,T. (2007). Kanchanapoom,T., Phytochemistry 68, 692 (2007). Phytochem..

Showing NP-Card for 4''-O-galloyl-violutoside (NP0030250)

MOL for NP0030250 (4''-O-galloyl-violutoside)

3D MOL for NP0030250 (4''-O-galloyl-violutoside)

3D SDF for NP0030250 (4''-O-galloyl-violutoside)

3D-SDF for NP0030250 (4''-O-galloyl-violutoside)

PDB for NP0030250 (4''-O-galloyl-violutoside)

3D PDB for NP0030250 (4''-O-galloyl-violutoside)

SMILES for NP0030250 (4''-O-galloyl-violutoside)

INCHI for NP0030250 (4''-O-galloyl-violutoside)

Structure for NP0030250 (4''-O-galloyl-violutoside)

3D Structure for NP0030250 (4''-O-galloyl-violutoside)