NP-MRD: Showing NP-Card for viburtinoside B (NP0031633)

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Record Information

Version

2.0

Created at

2021-06-19 22:39:26 UTC

Updated at

2021-06-30 00:00:20 UTC

NP-MRD ID

NP0031633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

viburtinoside B

Provided By

JEOL Database JEOL Logo

Description

viburtinoside B is found in Viburnum tinus. viburtinoside B was first documented in 2005 (Mohamed, M. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100393D          

 94 97  0  0  0  0            999 V2000
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   -1.7844    0.5930   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.3646   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.7407   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8014    0.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1033    2.7913    1.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363    4.0603    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.3859    0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6784    1.4001    2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6317    1.7370    3.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1271    2.9680    2.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4673    3.0155    3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    3.3217    4.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    3.3673    4.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    3.5603    5.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -0.0480    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2632   -2.3946    2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8684   -1.9793    3.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9638   -1.3026    4.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3475   -0.0521    4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -3.3156    2.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2226   -3.2699    2.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -3.9900    1.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5809   -5.3276    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -3.9235    1.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2104   -4.4125    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -5.7515    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -6.5428    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -6.2204   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -5.6164   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -4.2840   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1688   -2.6756   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2686   -0.8068    3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0292   -1.1260    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.9498    5.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.2632    4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3489   -1.4709   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9307    1.8244   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    3.4115   -3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    4.5380   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0810    3.8766   -6.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100393D          

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M  END
> <DATABASE_ID>
NP0031633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])[C@]([H])(OC([H])([H])C3=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4([H])[C@@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4(O[H])C([H])([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O16/c1-17(2)11-27(40)50-32-28-23(12-25(47-19(4)37)34(28,43)16-46-18(3)36)21(14-44-32)15-45-33-31(30(42)29(41)24(13-35)48-33)49-26(39)10-7-20-5-8-22(38)9-6-20/h5-10,14,17,23-25,28-33,35,38,41-43H,11-13,15-16H2,1-4H3/b10-7-/t23-,24+,25-,28-,29+,30-,31+,32-,33+,34+/m0/s1

> <INCHI_KEY>
IKJQBYHPQZGPBL-XIYXJFADSA-N

> <FORMULA>
C34H44O16

> <MOLECULAR_WEIGHT>
708.71

> <EXACT_MASS>
708.262935337

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8129953119322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,6S,7R,7aR)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.8518580456666653

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37443448804424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398108570094738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810841994313346

> <JCHEM_POLAR_SURFACE_AREA>
234.03999999999996

> <JCHEM_REFRACTIVITY>
168.25340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6S,7R,7aR)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -1.9261    0.7047   -2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.5930   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.3646   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.7407   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8014    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.7913    1.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363    4.0603    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.3859    0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6784    1.4001    2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6317    1.7370    3.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    2.9680    2.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4673    3.0155    3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    3.3217    4.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    3.3673    4.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    3.5603    5.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -0.0480    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.1096    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.3946    2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -2.4551    2.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8684   -1.9793    3.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.9154    3.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9638   -1.3026    4.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.0521    4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -3.3156    2.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2226   -3.2699    2.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -3.9900    1.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5809   -5.3276    1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -3.9235    1.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2104   -4.4125    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -5.7515    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -6.5428    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -6.2204   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -5.6164   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -4.2840   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -3.9185   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -2.6756   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -1.8020   -3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.5907   -3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -2.1519   -2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.3969   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.3521    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.5323   -0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    1.8506   -0.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4077    2.7794   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    2.5020   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    1.5478   -3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    3.5425   -3.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    3.4127   -5.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9562    4.2281   -6.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    3.8786   -5.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.3604   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.0992   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.2853   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.8129    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.1697    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    3.8740   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    3.3032    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.6055    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.9167    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    1.9387    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    3.8980    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    4.2952    4.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    2.5043    4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    3.3250    5.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.2340    2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.8068    3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.8446    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.2387    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -1.1260    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.9498    5.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.2632    4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -3.9414    3.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -4.1473    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -3.5100    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -5.9678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -4.5229    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -7.2445   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -6.1778   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -4.5999   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.3952   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -0.0110   -3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -1.4709   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -3.6694   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -1.3665   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.8244   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    3.4115   -3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    4.5380   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.3622   -5.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    3.8766   -6.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.1342   -7.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    5.2908   -5.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    4.9298   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    3.7769   -6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.2856   -4.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 45  1  0
 22 23  1  0
 45 47  1  0
 19 28  1  0
 47 48  1  0
 28 26  1  0
 48 49  1  0
 26 24  1  0
 45 46  2  0
 24 21  1  0
 48 50  1  0
  9 16  1  0
 11 12  1  0
  8 43  1  0
 12 13  1  0
 43 42  1  0
 13 15  2  0
 13 14  1  0
 42 41  1  0
 41 16  2  0
  6  7  1  6
  8  9  1  0
  6  5  1  0
 21 20  1  0
  5  4  1  0
 20 19  1  0
  4  2  1  0
  2  3  2  0
 24 25  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 36 37  2  0
 10 11  1  0
 37 39  1  0
 11  6  1  0
 39 40  2  0
  6  8  1  0
 40 34  1  0
 28 29  1  0
 34 35  2  0
 35 36  1  0
 16 17  1  0
 34 33  1  0
 17 18  1  0
 33 32  2  0
 32 30  1  0
 30 29  1  0
 43 44  1  0
 30 31  2  0
 37 38  1  0
 21 22  1  0
 19 18  1  0
 19 67  1  6
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 22 69  1  0
 22 70  1  0
 21 68  1  6
 23 71  1  0
 43 85  1  1
 41 84  1  0
  8 57  1  1
  9 58  1  1
 10 59  1  0
 10 60  1  0
 11 61  1  6
 17 65  1  0
 17 66  1  0
 47 86  1  0
 47 87  1  0
 48 88  1  6
 49 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
  7 56  1  0
  5 54  1  0
  5 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 36 80  1  0
 39 82  1  0
 40 83  1  0
 35 79  1  0
 33 78  1  0
 32 77  1  0
 38 81  1  0
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  C   UNK     0      -1.926   0.705  -2.760  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.784   0.593  -1.273  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.161  -0.365  -0.611  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.240   1.741  -0.774  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.195   1.801   0.662  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.103   2.791   1.129  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.336   4.060   0.501  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.379   2.386   0.936  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.678   1.400   2.085  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.632   1.737   3.166  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.127   2.968   2.666  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.467   3.015   3.172  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.592   3.322   4.492  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.039   3.367   4.878  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.664   3.560   5.252  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.648  -0.048   1.643  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.756  -1.110   2.723  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.263  -2.395   2.345  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.155  -2.455   2.135  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.868  -1.979   3.283  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.286  -1.915   3.023  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.964  -1.303   4.255  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.348  -0.052   4.575  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.834  -3.316   2.736  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.223  -3.270   2.405  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.058  -3.990   1.595  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.581  -5.328   1.486  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.541  -3.924   1.852  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.210  -4.412   0.712  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.374  -5.752   0.673  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.189  -6.543   1.421  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.353  -6.220  -0.324  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.900  -5.616  -1.388  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.639  -4.284  -1.932  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.367  -3.918  -2.386  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.169  -2.676  -2.991  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.239  -1.802  -3.139  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.008  -0.591  -3.720  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.511  -2.152  -2.700  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.711  -3.397  -2.099  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.506  -0.352   0.344  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.360   0.532  -0.682  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.831   1.851  -0.421  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.408   2.779  -1.433  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.833   2.502  -2.696  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.528   1.548  -3.021  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.276   3.543  -3.643  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.820   3.413  -5.074  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.956   4.228  -6.039  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.275   3.879  -5.165  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.767   1.360  -2.998  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.007   1.099  -3.198  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.111  -0.285  -3.184  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.048   0.813   1.106  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.181   2.170   0.967  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.447   3.874  -0.452  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.966   3.303   1.105  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.684   1.605   2.474  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.072   0.917   3.338  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.118   1.939   4.127  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.392   3.898   2.937  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.486   4.295   4.515  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.567   2.504   4.465  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.123   3.325   5.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.818  -1.234   2.965  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.269  -0.807   3.653  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.412  -1.845   1.264  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.454  -1.239   2.176  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.029  -1.126   4.081  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.852  -1.950   5.131  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.400  -0.263   4.678  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.744  -3.941   3.634  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.422  -4.147   2.016  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.295  -3.510   0.638  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.849  -5.968   1.618  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.280  -4.523   2.736  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.660  -7.245  -0.121  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.638  -6.178  -1.961  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.475  -4.600  -2.291  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.818  -2.395  -3.346  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.776  -0.011  -3.525  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.349  -1.471  -2.818  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.709  -3.669  -1.767  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.435  -1.367  -0.033  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.931   1.824  -0.432  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.187   3.412  -3.649  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.504   4.538  -3.244  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.775   2.362  -5.389  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.081   3.877  -6.025  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.325   4.134  -7.066  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.958   5.291  -5.773  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.374   4.930  -4.873  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.650   3.777  -6.189  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.926   3.286  -4.516  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   54   55                                             
CONECT    6    7    5   11    8                                             
CONECT    7    6   56                                                       
CONECT    8   43    9    6   57                                             
CONECT    9   16    8   10   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   12   10    6   61                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   62   63   64                                             
CONECT   15   13                                                            
CONECT   16    9   41   17                                                  
CONECT   17   16   18   65   66                                             
CONECT   18   17   19                                                       
CONECT   19   28   20   18   67                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   68                                             
CONECT   22   23   21   69   70                                             
CONECT   23   22   71                                                       
CONECT   24   26   21   25   72                                             
CONECT   25   24   73                                                       
CONECT   26   28   24   27   74                                             
CONECT   27   26   75                                                       
CONECT   28   19   26   29   76                                             
CONECT   29   28   30                                                       
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33   30   77                                                  
CONECT   33   34   32   78                                                  
CONECT   34   40   35   33                                                  
CONECT   35   34   36   79                                                  
CONECT   36   37   35   80                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37   81                                                       
CONECT   39   37   40   82                                                  
CONECT   40   39   34   83                                                  
CONECT   41   42   16   84                                                  
CONECT   42   43   41                                                       
CONECT   43    8   42   44   85                                             
CONECT   44   45   43                                                       
CONECT   45   44   47   46                                                  
CONECT   46   45                                                            
CONECT   47   45   48   86   87                                             
CONECT   48   47   49   50   88                                             
CONECT   49   48   89   90   91                                             
CONECT   50   48   92   93   94                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   43                                                            
CONECT   86   47                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   49                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   50                                                            
CONECT   94   50                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -1.9261    0.7047   -2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.5930   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.3646   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.7407   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1033    2.7913    1.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363    4.0603    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.3859    0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6784    1.4001    2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6317    1.7370    3.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 53  1  0
 36 80  1  0
 39 82  1  0
 40 83  1  0
 35 79  1  0
 33 78  1  0
 32 77  1  0
 38 81  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₆

Average Mass

708.7100 Da

Monoisotopic Mass

708.26294 Da

IUPAC Name

(1S,4aR,6S,7R,7aR)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])[C@]([H])(OC([H])([H])C3=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4([H])[C@@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4(O[H])C([H])([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C34H44O16/c1-17(2)11-27(40)50-32-28-23(12-25(47-19(4)37)34(28,43)16-46-18(3)36)21(14-44-32)15-45-33-31(30(42)29(41)24(13-35)48-33)49-26(39)10-7-20-5-8-22(38)9-6-20/h5-10,14,17,23-25,28-33,35,38,41-43H,11-13,15-16H2,1-4H3/b10-7-/t23-,24+,25-,28-,29+,30-,31+,32-,33+,34+/m0/s1

InChI Key

IKJQBYHPQZGPBL-XIYXJFADSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Viburnum tinus	JEOL database	Mohamed, M. A., et al, Phytochemistry 66, 2780 (2005)

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	1.49	ALOGPS
logP	0.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.04 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	168.25 m³·mol⁻¹	ChemAxon
Polarizability	69.81 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

Mohamed, M. A., et al. (2005). Mohamed, M. A., et al, Phytochemistry 66, 2780 (2005) . Phytochem..

Showing NP-Card for viburtinoside B (NP0031633)

MOL for NP0031633 (viburtinoside B)

3D MOL for NP0031633 (viburtinoside B)

3D SDF for NP0031633 (viburtinoside B)

3D-SDF for NP0031633 (viburtinoside B)

PDB for NP0031633 (viburtinoside B)

3D PDB for NP0031633 (viburtinoside B)

SMILES for NP0031633 (viburtinoside B)

INCHI for NP0031633 (viburtinoside B)

Structure for NP0031633 (viburtinoside B)

3D Structure for NP0031633 (viburtinoside B)