NP-MRD: Showing NP-Card for 11-hydroxybrianthein V (NP0024363)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:45:58 UTC

Updated at

2021-06-29 23:48:39 UTC

NP-MRD ID

NP0024363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxybrianthein V

Provided By

JEOL Database JEOL Logo

Description

11-hydroxybrianthein V is found in Briareum asbestium. 11-hydroxybrianthein V was first documented in 2002 (Gonzalez, N., et al.). Based on a literature review very few articles have been published on 11-Hydroxybrianthein V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118453D          

 83 86  0  0  0  0            999 V2000
   -0.2302   -1.4817   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.3876   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9775   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.3353   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.8504   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.6678   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4525   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.4188   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.2567   -1.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8614   -1.5177   -0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9140   -2.6431   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.1450    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5665   -0.7007    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.2623    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5781    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -2.6773    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3042    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -4.4851    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.9687    3.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0986    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2768   -1.0345   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7812    1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8614    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -3.7369    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -4.2569    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -4.0369   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2619   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -2.9943   -1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1789   -2.9233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0250    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333    1.2889    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8132    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.2897    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5022    2.1447   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4232   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.8065   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.1524   -2.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6067    2.4746   -2.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8662    3.9711   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.5102    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1395    1.9524   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3431    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7909   -1.1555   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.0482   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0682   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.9555   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.3216   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.5672   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.0701   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.2741   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.8704    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.5070   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.3271   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.9696   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.7809    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.4713    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.2820    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2363   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.2974    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.1819    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -5.0006    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.1559    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.2917    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.4110    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1385    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.3167    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.4432    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.9617   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9838   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.4270    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5584    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.1140    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.6904    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    3.1774    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0852   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.7280   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.0366   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.0157   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    4.1533   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    4.4787   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    4.4275   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    3.4916    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.5380    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 40 33  1  0  0  0  0
 38 39  1  0  0  0  0
 33 30  1  0  0  0  0
 35 36  2  0  0  0  0
 30 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  2  0  0  0  0
 15 16  1  0  0  0  0
 27 20  1  0  0  0  0
 16 17  1  0  0  0  0
 12  5  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  1  0  0  0
 42 40  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  6  0  0  0
 40 41  1  0  0  0  0
 30 32  1  1  0  0  0
  3  2  1  0  0  0  0
 12 42  1  0  0  0  0
  2  1  2  0  0  0  0
 20 22  1  0  0  0  0
  2 28  1  0  0  0  0
 28 27  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 35 37  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 10 11  1  0  0  0  0
 42 41  1  0  0  0  0
 27 26  1  0  0  0  0
 27 68  1  1  0  0  0
 22 64  1  1  0  0  0
  4 46  1  0  0  0  0
  3 45  1  0  0  0  0
 33 74  1  1  0  0  0
 14 58  1  6  0  0  0
  5 47  1  6  0  0  0
 15 59  1  1  0  0  0
 40 82  1  1  0  0  0
 42 83  1  1  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 21 63  1  0  0  0  0
 32 73  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 28 69  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.4817   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.3876   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9775   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.3353   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.8504   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.6678   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4525   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.4188   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.2567   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -1.5177   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.6431   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.1450    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5665   -0.7007    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.2623    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5781    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -2.6773    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3042    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -4.4851    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.9687    3.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0986    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2768   -1.0345   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7812    1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8614    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -3.7369    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -4.2569    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -4.0369   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2619   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -2.9943   -1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1789   -2.9233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0250    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333    1.2889    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8132    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.2897    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5022    2.1447   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4232   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.8065   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.1524   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.4746   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    3.9711   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.5102    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1395    1.9524   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3431    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7909   -1.1555   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.0482   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0682   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.9555   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.3216   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.5672   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.0701   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.2741   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.8704    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.5070   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.3271   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.9696   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.7809    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.4713    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.2820    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2363   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.2974    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.1819    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -5.0006    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.1559    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.2917    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.4110    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1385    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.3167    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.4432    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.9617   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9838   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.4270    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5584    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.1140    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.6904    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    3.1774    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0852   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.7280   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.0366   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.0157   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    4.1533   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    4.4787   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    4.4275   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    3.4916    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.5380    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 40 33  1  0
 38 39  1  0
 33 30  1  0
 35 36  2  0
 30 14  1  0
 24 25  2  0
  4  3  2  0
 15 16  1  0
 27 20  1  0
 16 17  1  0
 12  5  1  0
 17 18  1  0
 14 15  1  0
 17 19  2  0
 15 20  1  0
 30 31  1  0
  4  5  1  0
 12 13  1  1
 42 40  1  0
 22 23  1  0
 20 21  1  6
 40 41  1  0
 30 32  1  1
  3  2  1  0
 12 42  1  0
  2  1  2  0
 20 22  1  0
  2 28  1  0
 28 27  1  0
 22 24  1  0
 28 29  1  0
 33 34  1  0
  5  6  1  0
 24 26  1  0
  6  7  1  0
 34 35  1  0
  7  8  2  0
  7  9  1  0
 35 37  1  0
  9 10  1  0
 12 14  1  0
 10 11  1  0
 42 41  1  0
 27 26  1  0
 27 68  1  1
 22 64  1  1
  4 46  1  0
  3 45  1  0
 33 74  1  1
 14 58  1  6
  5 47  1  6
 15 59  1  1
 40 82  1  1
 42 83  1  1
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 21 63  1  0
 32 73  1  0
  1 43  1  0
  1 44  1  0
 28 69  1  6
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
M  END


  Mrv1652306192118453D          

 83 86  0  0  0  0            999 V2000
   -0.2302   -1.4817   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.3876   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9775   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.3353   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.8504   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.6678   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4525   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.4188   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.2567   -1.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8614   -1.5177   -0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9140   -2.6431   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.1450    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5665   -0.7007    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.2623    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5781    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -2.6773    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3042    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -4.4851    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.9687    3.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0986    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2768   -1.0345   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7812    1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8614    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -3.7369    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -4.2569    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -4.0369   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2619   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -2.9943   -1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1789   -2.9233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0250    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333    1.2889    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8132    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.2897    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5022    2.1447   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4232   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.8065   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.1524   -2.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6067    2.4746   -2.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8662    3.9711   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.5102    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1395    1.9524   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3431    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7909   -1.1555   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.0482   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0682   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.9555   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.3216   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.5672   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.0701   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.2741   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.8704    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.5070   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.3271   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.9696   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.7809    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.4713    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.2820    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2363   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.2974    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.1819    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -5.0006    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.1559    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.2917    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.4110    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1385    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.3167    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.4432    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.9617   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9838   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.4270    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5584    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.1140    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.6904    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    3.1774    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0852   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.7280   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.0366   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.0157   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    4.1533   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    4.4787   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    4.4275   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    3.4916    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.5380    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 40 33  1  0  0  0  0
 38 39  1  0  0  0  0
 33 30  1  0  0  0  0
 35 36  2  0  0  0  0
 30 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  2  0  0  0  0
 15 16  1  0  0  0  0
 27 20  1  0  0  0  0
 16 17  1  0  0  0  0
 12  5  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  1  0  0  0
 42 40  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  6  0  0  0
 40 41  1  0  0  0  0
 30 32  1  1  0  0  0
  3  2  1  0  0  0  0
 12 42  1  0  0  0  0
  2  1  2  0  0  0  0
 20 22  1  0  0  0  0
  2 28  1  0  0  0  0
 28 27  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 35 37  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 10 11  1  0  0  0  0
 42 41  1  0  0  0  0
 27 26  1  0  0  0  0
 27 68  1  1  0  0  0
 22 64  1  1  0  0  0
  4 46  1  0  0  0  0
  3 45  1  0  0  0  0
 33 74  1  1  0  0  0
 14 58  1  6  0  0  0
  5 47  1  6  0  0  0
 15 59  1  1  0  0  0
 40 82  1  1  0  0  0
 42 83  1  1  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 21 63  1  0  0  0  0
 32 73  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 28 69  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41ClO11/c1-8-10-18(33)39-17-13-12-14(3)20(31)23-30(37,15(4)27(35)42-23)26(38-16(5)32)22-28(17,6)24-21(41-24)25(29(22,7)36)40-19(34)11-9-2/h12-13,15,17,20-26,36-37H,3,8-11H2,1-2,4-7H3/b13-12-/t15-,17-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1

> <INCHI_KEY>
FWXWKKXKKKJCOQ-ZLXJKGLZSA-N

> <FORMULA>
C30H41ClO11

> <MOLECULAR_WEIGHT>
613.1

> <EXACT_MASS>
612.2337398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.91420216357622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadec-10-en-17-yl butanoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.712877605666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.63802335791669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.343360223779847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.407956930864585

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
146.6558

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadec-10-en-17-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.4817   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.3876   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9775   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.3353   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.8504   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.6678   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4525   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.4188   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.2567   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -1.5177   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.6431   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.1450    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5665   -0.7007    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.2623    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5781    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -2.6773    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3042    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -4.4851    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.9687    3.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0986    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2768   -1.0345   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7812    1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8614    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -3.7369    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -4.2569    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -4.0369   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2619   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -2.9943   -1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1789   -2.9233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0250    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333    1.2889    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8132    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.2897    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5022    2.1447   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4232   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.8065   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.1524   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.4746   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    3.9711   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.5102    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1395    1.9524   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3431    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7909   -1.1555   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.0482   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0682   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.9555   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.3216   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.5672   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.0701   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.2741   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.8704    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.5070   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.3271   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.9696   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.7809    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.4713    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.2820    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2363   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.2974    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.1819    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -5.0006    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.1559    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.2917    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.4110    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1385    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.3167    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.4432    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.9617   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9838   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.4270    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5584    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.1140    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.6904    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    3.1774    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0852   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.7280   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.0366   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.0157   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    4.1533   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    4.4787   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    4.4275   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    3.4916    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.5380    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 40 33  1  0
 38 39  1  0
 33 30  1  0
 35 36  2  0
 30 14  1  0
 24 25  2  0
  4  3  2  0
 15 16  1  0
 27 20  1  0
 16 17  1  0
 12  5  1  0
 17 18  1  0
 14 15  1  0
 17 19  2  0
 15 20  1  0
 30 31  1  0
  4  5  1  0
 12 13  1  1
 42 40  1  0
 22 23  1  0
 20 21  1  6
 40 41  1  0
 30 32  1  1
  3  2  1  0
 12 42  1  0
  2  1  2  0
 20 22  1  0
  2 28  1  0
 28 27  1  0
 22 24  1  0
 28 29  1  0
 33 34  1  0
  5  6  1  0
 24 26  1  0
  6  7  1  0
 34 35  1  0
  7  8  2  0
  7  9  1  0
 35 37  1  0
  9 10  1  0
 12 14  1  0
 10 11  1  0
 42 41  1  0
 27 26  1  0
 27 68  1  1
 22 64  1  1
  4 46  1  0
  3 45  1  0
 33 74  1  1
 14 58  1  6
  5 47  1  6
 15 59  1  1
 40 82  1  1
 42 83  1  1
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 21 63  1  0
 32 73  1  0
  1 43  1  0
  1 44  1  0
 28 69  1  6
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.230  -1.482  -3.151  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.534  -2.388  -2.203  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.529  -2.978  -1.400  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.411  -2.335  -0.616  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.609  -0.850  -0.450  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.048  -0.668  -0.335  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.735  -0.453  -1.490  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.260  -0.419  -2.616  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.201  -0.257  -1.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.861  -1.518  -0.645  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.914  -2.643  -1.668  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.938  -0.145   0.807  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.567  -0.701   2.114  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.663  -0.262   0.779  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.366  -1.578   1.327  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.452  -2.677   1.525  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.446  -3.304   2.736  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.476  -4.485   2.699  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.100  -2.969   3.711  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.619  -2.099   0.487  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.277  -1.034  -0.196  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.637  -2.781   1.431  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.616  -1.861   2.147  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.350  -3.737   0.521  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.434  -4.257   0.731  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.567  -4.037  -0.546  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.342  -3.262  -0.501  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.920  -2.994  -1.975  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -3.222  -2.179  -2.923  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -1.374   1.025   1.407  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.033   1.289   2.886  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.801   0.813   1.413  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.039   2.290   0.560  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.502   2.145  -0.800  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.816   2.423  -1.022  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.589   2.807  -0.153  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.155   2.152  -2.468  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.607   2.475  -2.816  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.866   3.971  -2.920  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.437   2.510   0.545  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.139   1.952  -0.564  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.383   1.343   0.716  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.791  -1.155  -3.335  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.971  -1.048  -3.814  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.556  -4.068  -1.405  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.106  -2.955  -0.052  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.261  -0.322  -1.340  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.293   0.567  -0.476  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.700   0.070  -2.112  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.885  -1.274  -0.338  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.334  -1.870   0.249  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.441  -3.507  -1.251  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.444  -2.327  -2.572  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.909  -2.970  -1.954  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.711  -1.781   2.083  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.963  -0.471   2.995  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.563  -0.282   2.299  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.924  -0.236  -0.287  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.760  -1.297   2.308  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.151  -5.182   1.922  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.442  -5.001   3.663  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.501  -4.156   2.515  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.385  -0.292   0.438  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.127  -3.411   2.167  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.093  -1.139   2.779  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.256  -1.317   1.445  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.281  -2.443   2.795  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.619  -3.962  -0.066  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.885  -3.984  -2.451  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.272   0.427   3.516  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.012   1.558   3.053  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.645   2.114   3.271  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.247   1.690   1.356  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.512   3.177   1.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.982   1.085  -2.646  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.476   2.728  -3.106  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.286   2.037  -2.076  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.846   2.016  -3.783  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.908   4.153  -3.203  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.683   4.479  -1.968  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.225   4.428  -3.681  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.734   3.492   0.888  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.362   1.538   1.139  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   28                                                  
CONECT    3    4    2   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5   12    4    6   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   48   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   52   53   54                                             
CONECT   12    5   13   42   14                                             
CONECT   13   12   55   56   57                                             
CONECT   14   30   15   12   58                                             
CONECT   15   16   14   20   59                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   17                                                            
CONECT   20   27   15   21   22                                             
CONECT   21   20   63                                                       
CONECT   22   23   20   24   64                                             
CONECT   23   22   65   66   67                                             
CONECT   24   25   22   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   20   28   26   68                                             
CONECT   28    2   27   29   69                                             
CONECT   29   28                                                            
CONECT   30   33   14   31   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73                                                       
CONECT   33   40   30   34   74                                             
CONECT   34   33   35                                                       
CONECT   35   36   34   37                                                  
CONECT   36   35                                                            
CONECT   37   38   35   75   76                                             
CONECT   38   37   39   77   78                                             
CONECT   39   38   79   80   81                                             
CONECT   40   33   42   41   82                                             
CONECT   41   40   42                                                       
CONECT   42   40   12   41   83                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   42                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2302   -1.4817   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.3876   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9775   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.3353   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.8504   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0478   -0.6678   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4525   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.4188   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.2567   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -1.5177   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -2.6431   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.1450    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5665   -0.7007    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.2623    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.5781    1.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -2.6773    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3042    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -4.4851    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.9687    3.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0986    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2768   -1.0345   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.7812    1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8614    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -3.7369    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -4.2569    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -4.0369   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2619   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -2.9943   -1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -2.1789   -2.9233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0250    1.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333    1.2889    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8132    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.2897    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5022    2.1447   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    2.4232   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    2.8065   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.1524   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.4746   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    3.9711   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.5102    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1395    1.9524   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3431    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7909   -1.1555   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.0482   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0682   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.9555   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.3216   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.5672   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.0701   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -1.2741   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.8704    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -3.5070   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.3271   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.9696   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.7809    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.4713    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.2820    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.2363   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.2974    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -5.1819    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -5.0006    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -4.1559    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.2917    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.4110    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1385    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.3167    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814   -2.4432    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.9617   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9838   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.4270    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5584    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.1140    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.6904    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    3.1774    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0852   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.7280   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.0366   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.0157   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    4.1533   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    4.4787   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    4.4275   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    3.4916    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.5380    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 40 33  1  0
 38 39  1  0
 33 30  1  0
 35 36  2  0
 30 14  1  0
 24 25  2  0
  4  3  2  0
 15 16  1  0
 27 20  1  0
 16 17  1  0
 12  5  1  0
 17 18  1  0
 14 15  1  0
 17 19  2  0
 15 20  1  0
 30 31  1  0
  4  5  1  0
 12 13  1  1
 42 40  1  0
 22 23  1  0
 20 21  1  6
 40 41  1  0
 30 32  1  1
  3  2  1  0
 12 42  1  0
  2  1  2  0
 20 22  1  0
  2 28  1  0
 28 27  1  0
 22 24  1  0
 28 29  1  0
 33 34  1  0
  5  6  1  0
 24 26  1  0
  6  7  1  0
 34 35  1  0
  7  8  2  0
  7  9  1  0
 35 37  1  0
  9 10  1  0
 12 14  1  0
 10 11  1  0
 42 41  1  0
 27 26  1  0
 27 68  1  1
 22 64  1  1
  4 46  1  0
  3 45  1  0
 33 74  1  1
 14 58  1  6
  5 47  1  6
 15 59  1  1
 40 82  1  1
 42 83  1  1
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 21 63  1  0
 32 73  1  0
  1 43  1  0
  1 44  1  0
 28 69  1  6
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁ClO₁₁

Average Mass

613.1000 Da

Monoisotopic Mass

612.23374 Da

IUPAC Name

(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadec-10-en-17-yl butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H41ClO11/c1-8-10-18(33)39-17-13-12-14(3)20(31)23-30(37,15(4)27(35)42-23)26(38-16(5)32)22-28(17,6)24-21(41-24)25(29(22,7)36)40-19(34)11-9-2/h12-13,15,17,20-26,36-37H,3,8-11H2,1-2,4-7H3/b13-12-/t15-,17-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1

InChI Key

FWXWKKXKKKJCOQ-ZLXJKGLZSA-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
Briareum asbestinum	JEOL database	Gonzalez, N., et al, J. Org. Chem. 67, 5117 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Oxepane
Gamma butyrolactone
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Oxirane
Ether
Alkyl chloride
Organic oxygen compound
Organic oxide
Organohalogen compound
Organochloride
Alcohol
Organooxygen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.07	ALOGPS
logP	2.71	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.66 m³·mol⁻¹	ChemAxon
Polarizability	60.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

9061883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16717558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gonzalez, N., et al. (2002). Gonzalez, N., et al, J. Org. Chem. 67, 5117 (2002). J. Org. Chem..

Showing NP-Card for 11-hydroxybrianthein V (NP0024363)

MOL for NP0024363 (11-hydroxybrianthein V)

3D MOL for NP0024363 (11-hydroxybrianthein V)

3D SDF for NP0024363 (11-hydroxybrianthein V)

3D-SDF for NP0024363 (11-hydroxybrianthein V)

PDB for NP0024363 (11-hydroxybrianthein V)

3D PDB for NP0024363 (11-hydroxybrianthein V)

SMILES for NP0024363 (11-hydroxybrianthein V)

INCHI for NP0024363 (11-hydroxybrianthein V)

Structure for NP0024363 (11-hydroxybrianthein V)

3D Structure for NP0024363 (11-hydroxybrianthein V)