NP-MRD: Showing NP-Card for 27-O-acetyl-withaferin A (NP0141292)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 22:43:15 UTC

Updated at

2022-06-29 22:43:15 UTC

NP-MRD ID

NP0141292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

27-O-acetyl-withaferin A

Description

Based on a literature review very few articles have been published on 1214886-35-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200432D          

 37 42  0  0  0  0            999 V2000
    4.4665    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    5.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 21 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    9.8983   -0.4331    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330    0.2967    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758    1.6120   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   -0.1945    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.5556   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.0188   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.1443    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -1.9815    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -1.6658    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.5873    0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1525   -1.0730   -0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3465   -1.6907   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.0781   -0.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1394    0.6628    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.7356    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    1.1971   -0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1955    1.3361    0.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9164    1.9315   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    2.0956   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1625    1.1891   -1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    1.0356   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3525    1.2326    0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1775    1.8695    1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359   -0.0110    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604   -1.0708    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335   -0.8954    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.3599    2.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -0.1587    0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0988   -1.0833   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.1943    0.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0271   -0.9939    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -1.2684    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.1673   -0.5033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4250   -0.5118   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.2892   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.7676   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.8797   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147   -0.0903    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122   -1.3911    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    2.3408   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856    1.5320   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    1.9987    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179    1.5418    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    0.7836   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -2.9232    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -2.2871    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -1.4509    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -2.0496    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -2.4869   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -0.0587    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -1.9304    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.9966   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -1.8676   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.7031   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.8387   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.1757    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -0.0860    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.8881    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    2.6851    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    1.8352   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    2.2116    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.4598   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    2.9834   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    3.1280   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518    1.9608   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    2.7034    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2055   -0.0940    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9113   -2.0551    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -1.5650   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -1.9393   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -0.5709   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.5429    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -1.9219    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -0.9323    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -1.7142    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -2.1702   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    0.1742   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.5756   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -1.5732   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  6 36  1  0
 36 37  2  0
 36 35  1  0
 33 13  1  0
 35 10  1  0
 33 16  1  0
 30 17  1  0
 21 19  1  0
 28 21  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  1
 13 55  1  6
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 17 61  1  1
 18 62  1  0
 18 63  1  0
 19 64  1  1
 22 65  1  6
 23 66  1  0
 24 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 10 50  1  1
  9 48  1  0
  9 49  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  5 43  1  0
  5 44  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306302200432D          

 37 42  0  0  0  0            999 V2000
    4.4665    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    5.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 21 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(COC(C)=C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O6/c1-16(2)35-15-20-17(3)13-24(36-28(20)34)18(4)21-7-8-22-19-14-27-31(37-27)26(33)10-9-25(32)30(31,6)23(19)11-12-29(21,22)5/h9-10,18-19,21-24,26-27,33H,1,7-8,11-15H2,2-6H3

> <INCHI_KEY>
YZEBCLLFNQVHLY-UHFFFAOYSA-N

> <FORMULA>
C31H42O6

> <MOLECULAR_WEIGHT>
510.671

> <EXACT_MASS>
510.298139072

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.338   6.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.863   6.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.808   7.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.334   7.089   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.279   8.305   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.914   5.662   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.443   4.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.955  -2.127   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.228   8.726   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.702   8.937   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.122  10.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.597  10.574   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.067  11.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   28   31                                             
CONECT   23   22   18   24   30                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   23                                                            
CONECT   31   22   21                                                       
CONECT   32   15                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₆

Average Mass

510.6710 Da

Monoisotopic Mass

510.29814 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(COC(C)=C)C(=O)O1

InChI Identifier

InChI=1S/C31H42O6/c1-16(2)35-15-20-17(3)13-24(36-28(20)34)18(4)21-7-8-22-19-14-27-31(37-27)26(33)10-9-25(32)30(31,6)23(19)11-12-29(21,22)5/h9-10,18-19,21-24,26-27,33H,1,7-8,11-15H2,2-6H3

InChI Key

YZEBCLLFNQVHLY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155887202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 27-O-acetyl-withaferin A (NP0141292)

MOL for NP0141292 (27-O-acetyl-withaferin A)

3D MOL for NP0141292 (27-O-acetyl-withaferin A)

3D SDF for NP0141292 (27-O-acetyl-withaferin A)

3D-SDF for NP0141292 (27-O-acetyl-withaferin A)

PDB for NP0141292 (27-O-acetyl-withaferin A)

3D PDB for NP0141292 (27-O-acetyl-withaferin A)

SMILES for NP0141292 (27-O-acetyl-withaferin A)

INCHI for NP0141292 (27-O-acetyl-withaferin A)

Structure for NP0141292 (27-O-acetyl-withaferin A)

3D Structure for NP0141292 (27-O-acetyl-withaferin A)