NP-MRD: Showing NP-Card for volvaltrate B (NP0034776)

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Record Information

Version

2.0

Created at

2021-06-20 18:24:28 UTC

Updated at

2021-06-30 00:05:23 UTC

NP-MRD ID

NP0034776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

volvaltrate B

Provided By

JEOL Database JEOL Logo

Description

volvaltrate B is found in Valeriana officinalis. volvaltrate B was first documented in 2009 (Wang, P. -C.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120243D          

 80 81  0  0  0  0            999 V2000
    2.0675    3.4365   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.3872   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    2.6095   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.1539   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.0637   -1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2085   -0.0583   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1462   -1.5585   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9675   -1.7771   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0614    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.6119    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3435   -0.1958    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3280    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.3209    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.8575    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    2.3054    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9395    0.2322    3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5412    2.5035    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2745    4.4958    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.1869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    2.8063   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.5240    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.3991    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.7206    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -4.6310    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -5.4210    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -3.8305   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554   -5.5470    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -6.1253   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0345   -3.2197   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6359   -2.5771   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 29 31  1  0  0  0  0
 25  9  2  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 32 33  1  0  0  0  0
 35  7  1  0  0  0  0
 29 30  2  0  0  0  0
 36 37  1  6  0  0  0
 32 34  1  0  0  0  0
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  7  8  1  6  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 22  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
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 12 13  2  0  0  0  0
  4  2  1  0  0  0  0
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 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
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 16 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
  5 36  1  0  0  0  0
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  6 44  1  0  0  0  0
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M  END

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
    2.0675    3.4365   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.3872   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    2.6095   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2085   -0.0583   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.5585   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9675   -1.7771   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0614    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.6119    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.1958    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3280    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.3209    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.8575    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2784   -6.1253   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -4.9947   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1356   -1.9820    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -2.5956   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.2197   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.6024   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.4793   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -2.5771   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 29 31  1  0
 25  9  2  0
 31 32  1  0
  5  4  1  0
 32 33  1  0
 35  7  1  0
 29 30  2  0
 36 37  1  6
 32 34  1  0
 36 38  1  0
  7  8  1  6
 10 11  1  0
  7  9  1  0
 11 12  1  0
 35 77  1  6
 12 14  1  0
 35 27  1  0
 14 22  1  0
 27 28  1  0
 22 23  1  0
 27 26  1  0
 12 13  2  0
  4  2  1  0
 22 24  1  0
 26 25  1  0
 14 15  1  0
  2  1  1  0
 15 16  1  0
  7  6  1  0
 16 18  1  0
  2  3  2  0
 18 19  1  0
  6  5  1  0
 19 20  1  0
  9 10  1  0
 16 17  2  0
  5 36  1  0
 19 21  1  0
 28 29  1  0
 38 39  1  0
 27 67  1  1
 25 66  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  1
 37 78  1  0
  8 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 10 47  1  0
 10 48  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 38 79  1  0
 38 80  1  0
 14 49  1  1
 22 59  1  6
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
M  END


  Mrv1652306202120243D          

 80 81  0  0  0  0            999 V2000
    2.0675    3.4365   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.3872   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    2.6095   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.1539   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.0637   -1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2085   -0.0583   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1462   -1.5585   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9675   -1.7771   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0614    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.6119    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3435   -0.1958    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3280    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.3209    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.8575    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    2.3054    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.9412    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.3159    3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    2.4559    2.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6327    1.6209    3.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9395    0.2322    3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.3475    4.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    2.5472   -0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7171    4.0673   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    2.2473   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.9387    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -3.4039    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.6378    0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9923   -3.4370    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -3.4360    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.6882    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -4.4729    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9372   -4.0786   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8588   -5.2542   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707   -2.8558    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.2941   -1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9821   -1.2850   -1.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3679   -1.3074   -3.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.5740   -2.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2812   -0.4519   -3.2385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    3.2589   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    3.4268   -3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    4.4202   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.1998   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.3314    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.5449   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -1.6574   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -2.1043    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.8607   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    2.1636    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    2.4624    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    3.4926    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.4931    4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.3559    3.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.3010    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3238    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    3.3266    4.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.5035    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.7713    4.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1819   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    4.5507   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    4.3289    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    4.4958    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.1869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    2.8063   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.5240    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.3991    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.7206    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -4.6310    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -5.4210    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -3.8305   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554   -5.5470    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -6.1253   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -4.9947   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -3.0430    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -1.9820    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -2.5956   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.2197   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.6024   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.4793   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -2.5771   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 29 31  1  0  0  0  0
 25  9  2  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 32 33  1  0  0  0  0
 35  7  1  0  0  0  0
 29 30  2  0  0  0  0
 36 37  1  6  0  0  0
 32 34  1  0  0  0  0
 36 38  1  0  0  0  0
  7  8  1  6  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 35 77  1  6  0  0  0
 12 14  1  0  0  0  0
 35 27  1  0  0  0  0
 14 22  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 27 26  1  0  0  0  0
 12 13  2  0  0  0  0
  4  2  1  0  0  0  0
 22 24  1  0  0  0  0
 26 25  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
 16 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
  5 36  1  0  0  0  0
 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 27 67  1  1  0  0  0
 25 66  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 43  1  1  0  0  0
 37 78  1  0  0  0  0
  8 46  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 14 49  1  1  0  0  0
 22 59  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@](O[H])(C([H])([H])Cl)[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22-,23-,25-,26-,27-/m0/s1

> <INCHI_KEY>
OEVPPNBQSYOUCV-HXTWUXIJSA-N

> <FORMULA>
C27H41ClO11

> <MOLECULAR_WEIGHT>
577.06

> <EXACT_MASS>
576.2337398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61497849008945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-7-(chloromethyl)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.055805253

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.656689901917591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576737794691699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.456794371157117

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
136.7927

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-7-(chloromethyl)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
    2.0675    3.4365   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.3872   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    2.6095   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.1539   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.0637   -1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2085   -0.0583   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.5585   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9675   -1.7771   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0614    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.6119    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.1958    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3280    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.3209    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.8575    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    2.3054    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.9412    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.3159    3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    2.4559    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.6209    3.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9395    0.2322    3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.3475    4.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    2.5472   -0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7171    4.0673   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    2.2473   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.9387    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -3.4039    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.6378    0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9923   -3.4370    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -3.4360    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.6882    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -4.4729    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -4.0786   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8588   -5.2542   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707   -2.8558    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.2941   -1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9821   -1.2850   -1.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3679   -1.3074   -3.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.5740   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.4519   -3.2385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    3.2589   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    3.4268   -3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    4.4202   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.1998   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.3314    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.5449   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -1.6574   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -2.1043    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.8607   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    2.1636    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    2.4624    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    3.4926    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.4931    4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.3559    3.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.3010    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3238    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    3.3266    4.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.5035    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.7713    4.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1819   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    4.5507   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    4.3289    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    4.4958    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.1869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    2.8063   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.5240    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.3991    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.7206    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -4.6310    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -5.4210    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -3.8305   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554   -5.5470    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -6.1253   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -4.9947   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -3.0430    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -1.9820    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -2.5956   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.2197   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.6024   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.4793   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -2.5771   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 29 31  1  0
 25  9  2  0
 31 32  1  0
  5  4  1  0
 32 33  1  0
 35  7  1  0
 29 30  2  0
 36 37  1  6
 32 34  1  0
 36 38  1  0
  7  8  1  6
 10 11  1  0
  7  9  1  0
 11 12  1  0
 35 77  1  6
 12 14  1  0
 35 27  1  0
 14 22  1  0
 27 28  1  0
 22 23  1  0
 27 26  1  0
 12 13  2  0
  4  2  1  0
 22 24  1  0
 26 25  1  0
 14 15  1  0
  2  1  1  0
 15 16  1  0
  7  6  1  0
 16 18  1  0
  2  3  2  0
 18 19  1  0
  6  5  1  0
 19 20  1  0
  9 10  1  0
 16 17  2  0
  5 36  1  0
 19 21  1  0
 28 29  1  0
 38 39  1  0
 27 67  1  1
 25 66  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  1
 37 78  1  0
  8 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 10 47  1  0
 10 48  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 38 79  1  0
 38 80  1  0
 14 49  1  1
 22 59  1  6
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  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       2.067   3.437  -2.665  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.902   2.387  -1.610  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.843   2.610  -0.409  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.826   1.154  -2.183  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.667   0.064  -1.265  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.209  -0.058  -0.799  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.146  -1.559  -0.864  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.968  -1.777  -2.018  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.916  -2.061   0.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.345  -1.612   0.503  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.344  -0.196   0.697  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.542   0.328   1.074  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.569  -0.321   1.232  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.453   1.857   1.215  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.111   2.305   1.495  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.617   1.941   2.710  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.241   1.316   3.555  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.204   2.456   2.863  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.633   1.621   3.844  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.940   0.232   3.278  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.939   2.348   4.167  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.914   2.547  -0.091  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.717   4.067  -0.016  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.378   2.247  -0.425  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.358  -2.939   1.169  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.923  -3.404   1.107  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.819  -2.638   0.292  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.992  -3.437   0.061  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.888  -3.436   1.085  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.854  -2.688   2.052  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.960  -4.473   0.857  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.937  -4.079  -0.257  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.859  -5.254  -0.584  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.771  -2.856   0.132  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.197  -2.294  -1.071  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.982  -1.285  -1.945  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.368  -1.307  -3.257  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.480  -1.574  -2.100  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       4.281  -0.452  -3.239  0.00  0.00          Cl+0
HETATM   40  H   UNK     0       2.991   3.259  -3.222  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.205   3.427  -3.335  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.130   4.420  -2.191  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.331   0.200  -0.401  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.150   0.331   0.224  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.464   0.545  -1.420  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.397  -1.657  -2.807  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.796  -2.104   1.374  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.941  -1.861  -0.382  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.101   2.164   2.047  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.282   2.462   1.881  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.280   3.493   3.211  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.076   1.493   4.781  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.526  -0.356   3.992  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.514   0.301   2.349  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.021  -0.324   3.070  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.739   3.327   4.615  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.541   2.503   3.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.539   1.771   4.880  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.292   2.182  -0.920  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.065   4.551  -0.935  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.661   4.329   0.106  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.274   4.496   0.824  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.530   1.187  -0.646  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.697   2.806  -1.311  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.038   2.524   0.404  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.884  -3.399   1.998  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.082  -1.721   0.834  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.489  -4.631   1.804  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.459  -5.421   0.624  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.374  -3.830  -1.164  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.455  -5.547   0.287  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.278  -6.125  -0.906  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.548  -4.995  -1.395  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.351  -3.043   1.042  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.136  -1.982   0.309  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.472  -2.596  -0.668  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.034  -3.220  -1.641  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.813  -0.602  -3.774  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.015  -1.479  -1.153  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.636  -2.577  -2.507  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   36   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7   35    8    9    6                                             
CONECT    8    7   46                                                       
CONECT    9   25    7   10                                                  
CONECT   10   11    9   47   48                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   22   15   49                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50   51                                             
CONECT   19   18   20   21   52                                             
CONECT   20   19   53   54   55                                             
CONECT   21   19   56   57   58                                             
CONECT   22   14   23   24   59                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   63   64   65                                             
CONECT   25    9   26   66                                                  
CONECT   26   27   25                                                       
CONECT   27   35   28   26   67                                             
CONECT   28   27   29                                                       
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   29   32   68   69                                             
CONECT   32   31   33   34   70                                             
CONECT   33   32   71   72   73                                             
CONECT   34   32   74   75   76                                             
CONECT   35   36    7   77   27                                             
CONECT   36   35   37   38    5                                             
CONECT   37   36   78                                                       
CONECT   38   36   39   79   80                                             
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   14                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

RDKit          3D

80 81  0  0  0  0  0  0  0  0999 V2000
    2.0675    3.4365   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.3872   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    2.6095   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.1539   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.0637   -1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2085   -0.0583   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.5585   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9675   -1.7771   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0614    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.6119    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.1958    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3280    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.3209    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.8575    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    2.3054    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.9412    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.3159    3.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    2.4559    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.6209    3.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9395    0.2322    3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁ClO₁₁

Average Mass

577.0600 Da

Monoisotopic Mass

576.23374 Da

IUPAC Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-7-(chloromethyl)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Traditional Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-7-(chloromethyl)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@](O[H])(C([H])([H])Cl)[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22-,23-,25-,26-,27-/m0/s1

InChI Key

OEVPPNBQSYOUCV-HXTWUXIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Valeriana officinalis	JEOL database	Wang, P. -C.,et al, J. Nat. Prod. 72, 1682 (2009)

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	2.98	ALOGPS
logP	2.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	136.79 m³·mol⁻¹	ChemAxon
Polarizability	58.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, P. -C.,et al. (2009). Wang, P. -C.,et al, J. Nat. Prod. 72, 1682 (2009). J. Nat. Prod..

Showing NP-Card for volvaltrate B (NP0034776)

MOL for NP0034776 (volvaltrate B)

3D MOL for NP0034776 (volvaltrate B)

3D SDF for NP0034776 (volvaltrate B)

3D-SDF for NP0034776 (volvaltrate B)

PDB for NP0034776 (volvaltrate B)

3D PDB for NP0034776 (volvaltrate B)

SMILES for NP0034776 (volvaltrate B)

INCHI for NP0034776 (volvaltrate B)

Structure for NP0034776 (volvaltrate B)

3D Structure for NP0034776 (volvaltrate B)