NP-MRD: Showing NP-Card for sarcaglaboside E (NP0032052)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:57:36 UTC

Updated at

2021-06-30 00:01:01 UTC

NP-MRD ID

NP0032052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sarcaglaboside E

Provided By

JEOL Database JEOL Logo

Description

sarcaglaboside E is found in Sarcandra glabra. sarcaglaboside E was first documented in 2006 (Li, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100573D          

 76 79  0  0  0  0            999 V2000
    2.8947   -2.8540    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0631    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -2.1029    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.9866    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3916   -2.5977   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -2.0741   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.6883   -2.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2763   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.1958   -3.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480    0.2531   -3.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.2084   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6542    0.5418   -1.9380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5519    1.4814   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1101   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    1.1851    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.4268    1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1020    3.2169    1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292    4.0417   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    4.1329    2.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8199    5.1598    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1068    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8093    1.5428    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.4370   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9752    3.6050   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    2.7242   -3.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5934    3.9335   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5615   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    1.6350   -5.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.8354   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9743   -0.4370    0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4874    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.3008    2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.3118    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0182    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146   -1.1306    3.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -0.5136    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9752    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.5252    2.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.6932    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.2299    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2706    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9759    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -4.0271    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -2.7411   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.9764   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.1968   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.5149   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5666   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2142   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3455   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.0882   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.1654    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.9487    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.8306    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.6265    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.5978    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    5.7341    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.4585   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8636    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    2.2673   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.3894   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9062   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    4.5519   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.6727   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.5528   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.9584   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.6224    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.0353   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.6809    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.3759    4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6084    4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.1658    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    0.9190    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.1973    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6731    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 76  1  1  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 27  1  0  0  0  0
 37 38  2  0  0  0  0
 27 25  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 32 31  2  0  0  0  0
 25 23  1  0  0  0  0
 23 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 17 21  1  0  0  0  0
 21 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  1  6  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 17 19  1  0  0  0  0
 35 34  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
 35  3  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  6  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 47  1  6  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 48  1  6  0  0  0
 31 70  1  0  0  0  0
  5 44  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 21 58  1  6  0  0  0
 14 51  1  6  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 59  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.8947   -2.8540    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0631    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -2.1029    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.9866    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.5977   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -2.0741   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.6883   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2763   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.1958   -3.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480    0.2531   -3.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.2084   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6542    0.5418   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.4814   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1101   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    1.1851    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.4268    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    3.2169    1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292    4.0417   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    4.1329    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    5.1598    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1068    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8093    1.5428    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.4370   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9752    3.6050   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    2.7242   -3.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5934    3.9335   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5615   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    1.6350   -5.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.8354   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.4370    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4874    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.3008    2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.3118    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0182    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.1306    3.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -0.5136    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9752    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.5252    2.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.6932    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.2299    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2706    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9759    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -4.0271    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -2.7411   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.9764   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.1968   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.5149   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5666   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2142   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3455   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.0882   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.1654    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.9487    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.8306    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.6265    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.5978    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    5.7341    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.4585   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8636    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    2.2673   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.3894   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9062   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    4.5519   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.6727   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.5528   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.9584   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.6224    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.0353   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.6809    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.3759    4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6084    4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.1658    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    0.9190    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.1973    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6731    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36 35  1  0
 35 76  1  1
 12 13  1  0
  2  1  1  0
  9 27  1  0
 37 38  2  0
 27 25  1  0
  6  5  2  0
  6  7  1  0
  7  8  1  0
 32 31  2  0
 25 23  1  0
 23 11  1  0
 11 10  1  0
 10  9  1  0
 17 21  1  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 32 34  1  0
 17 18  1  6
  5  4  1  0
 21 22  1  0
  4  3  1  0
 17 19  1  0
 35 34  1  0
 19 20  1  0
 14 13  1  0
 35  3  1  0
 31 30  1  0
 30 29  1  0
 29  6  1  0
 32 33  1  0
 11 12  1  0
  9  8  1  0
  9 47  1  6
 23 60  1  1
 24 61  1  0
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 12 49  1  0
 12 50  1  0
 11 48  1  6
 31 70  1  0
  5 44  1  0
  4 42  1  0
  4 43  1  0
 34 74  1  0
 34 75  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 29 66  1  0
 29 67  1  0
  7 45  1  0
  7 46  1  0
 21 58  1  6
 14 51  1  6
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 59  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 30 68  1  0
 30 69  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END


  Mrv1652306202100573D          

 76 79  0  0  0  0            999 V2000
    2.8947   -2.8540    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0631    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -2.1029    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.9866    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3916   -2.5977   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -2.0741   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.6883   -2.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2763   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.1958   -3.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480    0.2531   -3.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.2084   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6542    0.5418   -1.9380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5519    1.4814   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1101   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    1.1851    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.4268    1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1020    3.2169    1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292    4.0417   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    4.1329    2.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8199    5.1598    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1068    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8093    1.5428    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.4370   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9752    3.6050   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    2.7242   -3.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5934    3.9335   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5615   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    1.6350   -5.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.8354   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9743   -0.4370    0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4874    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.3008    2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.3118    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0182    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146   -1.1306    3.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -0.5136    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9752    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.5252    2.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.6932    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.2299    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2706    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9759    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -4.0271    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -2.7411   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.9764   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.1968   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.5149   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5666   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2142   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3455   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.0882   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.1654    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.9487    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.8306    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.6265    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.5978    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    5.7341    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.4585   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8636    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    2.2673   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.3894   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9062   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    4.5519   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.6727   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.5528   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.9584   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.6224    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.0353   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.6809    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.3759    4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6084    4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.1658    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    0.9190    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.1973    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6731    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 76  1  1  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 27  1  0  0  0  0
 37 38  2  0  0  0  0
 27 25  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 32 31  2  0  0  0  0
 25 23  1  0  0  0  0
 23 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 17 21  1  0  0  0  0
 21 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  1  6  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 17 19  1  0  0  0  0
 35 34  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
 35  3  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  6  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 47  1  6  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 48  1  6  0  0  0
 31 70  1  0  0  0  0
  5 44  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 21 58  1  6  0  0  0
 14 51  1  6  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 59  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C3=C([H])/C([H])([H])C4=C(C(=O)O[C@@]4([H])C([H])([H])\C(=C([H])/C([H])([H])C\3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4-,15-6+/t17-,18+,19+,20-,21+,22-,24+,25+,26-/m0/s1

> <INCHI_KEY>
NWJVERSQVLPTOS-CUVOCXFUSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.578

> <EXACT_MASS>
542.236326664

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.748843192922024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11aS)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,10-dimethyl-2H,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.6914844406666653

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29809379739598

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.698324840069253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
131.68750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11aS)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,10-dimethyl-4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.8947   -2.8540    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0631    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -2.1029    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.9866    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.5977   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -2.0741   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.6883   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2763   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.1958   -3.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480    0.2531   -3.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.2084   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6542    0.5418   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.4814   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1101   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    1.1851    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.4268    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    3.2169    1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292    4.0417   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    4.1329    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    5.1598    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1068    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8093    1.5428    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.4370   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9752    3.6050   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    2.7242   -3.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5934    3.9335   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5615   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    1.6350   -5.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.8354   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.4370    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4874    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.3008    2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.3118    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0182    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.1306    3.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -0.5136    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9752    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.5252    2.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.6932    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.2299    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2706    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9759    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -4.0271    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -2.7411   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.9764   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.1968   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.5149   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5666   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2142   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3455   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.0882   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.1654    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.9487    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.8306    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.6265    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.5978    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    5.7341    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.4585   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8636    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    2.2673   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.3894   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9062   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    4.5519   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.6727   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.5528   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.9584   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.6224    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.0353   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.6809    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.3759    4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6084    4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.1658    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    0.9190    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.1973    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6731    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36 35  1  0
 35 76  1  1
 12 13  1  0
  2  1  1  0
  9 27  1  0
 37 38  2  0
 27 25  1  0
  6  5  2  0
  6  7  1  0
  7  8  1  0
 32 31  2  0
 25 23  1  0
 23 11  1  0
 11 10  1  0
 10  9  1  0
 17 21  1  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 32 34  1  0
 17 18  1  6
  5  4  1  0
 21 22  1  0
  4  3  1  0
 17 19  1  0
 35 34  1  0
 19 20  1  0
 14 13  1  0
 35  3  1  0
 31 30  1  0
 30 29  1  0
 29  6  1  0
 32 33  1  0
 11 12  1  0
  9  8  1  0
  9 47  1  6
 23 60  1  1
 24 61  1  0
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 12 49  1  0
 12 50  1  0
 11 48  1  6
 31 70  1  0
  5 44  1  0
  4 42  1  0
  4 43  1  0
 34 74  1  0
 34 75  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 29 66  1  0
 29 67  1  0
  7 45  1  0
  7 46  1  0
 21 58  1  6
 14 51  1  6
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 59  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 30 68  1  0
 30 69  1  0
 33 71  1  0
 33 72  1  0
 33 73  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       2.895  -2.854   1.211  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.933  -2.063   2.012  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.600  -2.103   2.102  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.340  -2.987   1.343  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.392  -2.598  -0.111  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.423  -2.074  -0.804  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.252  -1.688  -2.257  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.414  -0.276  -2.358  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.159   0.196  -3.682  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.248   0.253  -3.928  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.980   1.208  -3.143  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.654   0.542  -1.938  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.552   1.481  -1.351  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.959   1.110  -0.039  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.840   1.185   0.859  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.923   2.427   1.590  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.102   3.217   1.026  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.629   4.042  -0.063  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.756   4.133   2.060  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.820   5.160   2.412  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.999   2.107   0.494  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.809   1.543   1.535  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.159   2.437  -2.700  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.975   3.605  -2.533  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.876   2.724  -3.779  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.593   3.934  -3.483  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.862   1.562  -3.879  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.511   1.635  -5.162  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.806  -1.835  -0.233  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.974  -0.437   0.375  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.206  -0.487   1.862  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.304  -0.301   2.845  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.753  -0.312   4.286  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.828  -0.018   2.624  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.115  -1.131   3.124  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.323  -0.514   3.602  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.379  -0.975   2.887  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.512  -0.525   2.933  0.00  0.00           O+0
HETATM   39  H   UNK     0       2.411  -3.693   0.702  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.374  -2.230   0.451  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.676  -3.271   1.855  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.327  -2.976   1.812  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.001  -4.027   1.411  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.549  -2.741  -0.643  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.262  -1.976  -2.631  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.006  -2.197  -2.869  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.583  -0.515  -4.402  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.787   1.567  -3.795  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.899   0.214  -1.216  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.214  -0.346  -2.256  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.351   0.088  -0.045  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.066   2.165   2.643  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.968   2.949   1.480  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.241   4.831   0.372  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.635   4.627   1.634  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.045   3.598   2.970  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.272   5.734   3.058  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.663   2.458  -0.303  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.293   0.864   2.025  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.347   2.267  -1.742  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.649   3.389  -1.846  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.384   2.906  -4.743  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.900   4.552  -3.168  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.665   1.673  -3.140  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.841   2.553  -5.228  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.539  -1.958  -1.042  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.062  -2.622   0.486  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.860   0.035  -0.070  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.143   0.229   0.124  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.243  -0.681   2.137  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.842  -0.376   4.379  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.438   0.608   4.789  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.329  -1.166   4.822  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.594   0.919   3.148  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.610   0.197   1.573  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.313  -1.673   3.974  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3   37    1                                                  
CONECT    3    2    4   35                                                  
CONECT    4    5    3   42   43                                             
CONECT    5    6    4   44                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   45   46                                             
CONECT    8    7    9                                                       
CONECT    9   27   10    8   47                                             
CONECT   10   11    9                                                       
CONECT   11   23   10   12   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   52   53                                             
CONECT   17   21   16   18   19                                             
CONECT   18   17   54                                                       
CONECT   19   17   20   55   56                                             
CONECT   20   19   57                                                       
CONECT   21   17   14   22   58                                             
CONECT   22   21   59                                                       
CONECT   23   24   25   11   60                                             
CONECT   24   23   61                                                       
CONECT   25   26   27   23   62                                             
CONECT   26   25   63                                                       
CONECT   27   28    9   25   64                                             
CONECT   28   27   65                                                       
CONECT   29   30    6   66   67                                             
CONECT   30   31   29   68   69                                             
CONECT   31   32   30   70                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   71   72   73                                             
CONECT   34   32   35   74   75                                             
CONECT   35   36   76   34    3                                             
CONECT   36   37   35                                                       
CONECT   37    2   36   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    2.8947   -2.8540    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0631    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -2.1029    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.9866    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.5977   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -2.0741   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.6883   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2763   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.1958   -3.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480    0.2531   -3.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.2084   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6542    0.5418   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.4814   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1101   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    1.1851    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.4268    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    3.2169    1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292    4.0417   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    4.1329    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    5.1598    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1068    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8093    1.5428    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.4370   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9752    3.6050   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    2.7242   -3.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5934    3.9335   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5615   -3.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5112    1.6350   -5.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.8354   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.4370    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4874    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.3008    2.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.3118    4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0182    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.1306    3.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -0.5136    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9752    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.5252    2.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.6932    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.2299    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2706    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9759    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -4.0271    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -2.7411   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.9764   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.1968   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.5149   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5666   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2142   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.3455   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.0882   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.1654    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.9487    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.8306    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.6265    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    3.5978    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    5.7341    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.4585   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8636    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    2.2673   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.3894   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9062   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    4.5519   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.6727   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    2.5528   -5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.9584   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -2.6224    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.0353   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2294    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.6809    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.3759    4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.6084    4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.1658    4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    0.9190    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.1973    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6731    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36 35  1  0
 35 76  1  1
 12 13  1  0
  2  1  1  0
  9 27  1  0
 37 38  2  0
 27 25  1  0
  6  5  2  0
  6  7  1  0
  7  8  1  0
 32 31  2  0
 25 23  1  0
 23 11  1  0
 11 10  1  0
 10  9  1  0
 17 21  1  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 32 34  1  0
 17 18  1  6
  5  4  1  0
 21 22  1  0
  4  3  1  0
 17 19  1  0
 35 34  1  0
 19 20  1  0
 14 13  1  0
 35  3  1  0
 31 30  1  0
 30 29  1  0
 29  6  1  0
 32 33  1  0
 11 12  1  0
  9  8  1  0
  9 47  1  6
 23 60  1  1
 24 61  1  0
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 12 49  1  0
 12 50  1  0
 11 48  1  6
 31 70  1  0
  5 44  1  0
  4 42  1  0
  4 43  1  0
 34 74  1  0
 34 75  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 29 66  1  0
 29 67  1  0
  7 45  1  0
  7 46  1  0
 21 58  1  6
 14 51  1  6
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 59  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 30 68  1  0
 30 69  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Mass

542.5780 Da

Monoisotopic Mass

542.23633 Da

IUPAC Name

(11aS)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,10-dimethyl-2H,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

Traditional Name

(11aS)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,10-dimethyl-4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C3=C([H])/C([H])([H])C4=C(C(=O)O[C@@]4([H])C([H])([H])\C(=C([H])/C([H])([H])C\3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4-,15-6+/t17-,18+,19+,20-,21+,22-,24+,25+,26-/m0/s1

InChI Key

NWJVERSQVLPTOS-CUVOCXFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcandra glabra	JEOL database	Li, Y., et al, J. Nat. Prod. 69, 616 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.25	ALOGPS
logP	-0.69	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.69 m³·mol⁻¹	ChemAxon
Polarizability	53.75 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

Li, Y., et al. (2006). Li, Y., et al, J. Nat. Prod. 69, 616 (2006) . J. Nat. Prod..

Showing NP-Card for sarcaglaboside E (NP0032052)

MOL for NP0032052 (sarcaglaboside E)

3D MOL for NP0032052 (sarcaglaboside E)

3D SDF for NP0032052 (sarcaglaboside E)

3D-SDF for NP0032052 (sarcaglaboside E)

PDB for NP0032052 (sarcaglaboside E)

3D PDB for NP0032052 (sarcaglaboside E)

SMILES for NP0032052 (sarcaglaboside E)

INCHI for NP0032052 (sarcaglaboside E)

Structure for NP0032052 (sarcaglaboside E)

3D Structure for NP0032052 (sarcaglaboside E)