NP-MRD: Showing NP-Card for JBIR-99 (NP0009384)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:46:59 UTC

Updated at

2021-07-15 17:03:06 UTC

NP-MRD ID

NP0009384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-99

Provided By

NPAtlas

Description

JBIR-99 is found in Tritirachium. Based on a literature review very few articles have been published on JBIR-99.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 73 79  0  0  0  0            999 V2000
   -6.0853   -3.5973   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -2.3378   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.0729   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.0418   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.6826   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6758   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0619   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6709   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.2783   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0112   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.1753   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.4630   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.1537   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9223    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.7600    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.9658    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.0867    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7129    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -3.0435    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.0309    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.6878    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -3.0211    2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.0495    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    0.2595    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9484    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.2955    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.0746    0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3369    1.8070   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1758   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    3.8629   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    3.6993    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.3452    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3683    0.9168    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.1341    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2314    3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.5267   -0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2314    0.7285   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.4299   -3.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.1216   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.2777   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4881   -3.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.1959   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1685    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6767   -0.1368    0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2469    1.2089    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.3999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.9157   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -3.5236   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.1589   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.6453   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.5042    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.7433    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.5157    3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.6250    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    0.7804    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.9798    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.8992    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    4.9330   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.4574   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.7619   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    1.9399    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.0515    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.5792    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2355    3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.5350   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.2795   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.9589   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.2022   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4882   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -1.1672    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.5246    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.6698    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.2310    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  6  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39  5  1  0  0  0  0
 44  5  1  0  0  0  0
 13  7  1  0  0  0  0
 34 14  1  0  0  0  0
 36 12  1  0  0  0  0
 32 17  1  0  0  0  0
 26 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 14 51  1  1  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  1  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 38 67  1  0  0  0  0
 42 68  1  0  0  0  0
 42 69  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  1  0  0  0
 45 73  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -6.0853   -3.5973   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -2.3378   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.0729   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.0418   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.6826   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6758   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0619   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6709   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.2783   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0112   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.1753   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.4630   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.1537   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9223    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.7600    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.9658    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.0867    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7129    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -3.0435    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.0309    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.6878    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -3.0211    2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.0495    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    0.2595    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9484    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.2955    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.0746    0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3369    1.8070   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1758   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    3.8629   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    3.6993    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.3452    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3683    0.9168    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.1341    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2314    3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.5267   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7285   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.4299   -3.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.1216   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.2777   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4881   -3.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.1959   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1685    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767   -0.1368    0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2469    1.2089    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.3999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.9157   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -3.5236   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.1589   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.6453   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.5042    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.7433    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.5157    3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.6250    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    0.7804    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.9798    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.8992    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    4.9330   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.4574   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.7619   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    1.9399    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.0515    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.5792    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2355    3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.5350   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.2795   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.9589   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.2022   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4882   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -1.1672    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.5246    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.6698    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.2310    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  1  6
  8 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 39  5  1  0
 44  5  1  0
 13  7  1  0
 34 14  1  0
 36 12  1  0
 32 17  1  0
 26 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  1
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  1
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  1  1
 45 73  1  0
M  END


  Mrv1652306242106353D          

 73 79  0  0  0  0            999 V2000
   -6.0853   -3.5973   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -2.3378   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.0729   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.0418   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.6826   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6758   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0619   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6709   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.2783   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0112   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.1753   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.4630   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.1537   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9223    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.7600    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.9658    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.0867    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7129    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -3.0435    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.0309    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.6878    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -3.0211    2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.0495    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    0.2595    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9484    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.2955    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.0746    0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3369    1.8070   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1758   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    3.8629   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    3.6993    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.3452    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3683    0.9168    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.1341    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2314    3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.5267   -0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2314    0.7285   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.4299   -3.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.1216   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.2777   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4881   -3.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.1959   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1685    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6767   -0.1368    0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2469    1.2089    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.3999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.9157   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -3.5236   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.1589   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.6453   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.5042    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.7433    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.5157    3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.6250    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    0.7804    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.9798    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.8992    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    4.9330   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.4574   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.7619   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    1.9399    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.0515    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.5792    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2355    3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.5350   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.2795   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.9589   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.2022   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4882   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -1.1672    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.5246    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.6698    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.2310    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  6  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39  5  1  0  0  0  0
 44  5  1  0  0  0  0
 13  7  1  0  0  0  0
 34 14  1  0  0  0  0
 36 12  1  0  0  0  0
 32 17  1  0  0  0  0
 26 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 14 51  1  1  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  1  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 38 67  1  0  0  0  0
 42 68  1  0  0  0  0
 42 69  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  1  0  0  0
 45 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C(O[H])=C1C(=O)C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1(O3)C(=O)OC([H])([H])[H])[C@@]1([H])C(=O)C3=C(O[H])C4=C(O[H])C([H])=C([H])C([H])=C4[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])=C1C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18(37)23-28(41)24-17(36)7-8-19(38)33(24,31(42)43-3)45-29(23)21(14)20(12)26(39)25(32)27(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3/t19-,20-,30+,32-,33-/m0/s1

> <INCHI_KEY>
BATMJZMIRHWKMR-UHFFFAOYSA-N

> <FORMULA>
C33H28O12

> <MOLECULAR_WEIGHT>
616.575

> <EXACT_MASS>
616.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
62.216725773399205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12S,13R,17S,27R)-27-(acetyloxy)-5,7,12,20,22-pentahydroxy-29-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),7,19,21,23,25,28-nonaene-13-carboxylate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.6267986766666667

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.622790833311517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.932527936927461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4047883323854524

> <JCHEM_POLAR_SURFACE_AREA>
197.12

> <JCHEM_REFRACTIVITY>
157.32920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12S,13R,17S,27R)-27-(acetyloxy)-5,7,12,20,22-pentahydroxy-29-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),7,19,21,23,25,28-nonaene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -6.0853   -3.5973   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -2.3378   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.0729   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.0418   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.6826   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6758   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0619   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6709   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.2783   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0112   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.1753   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.4630   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.1537   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9223    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.7600    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.9658    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.0867    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7129    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -3.0435    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.0309    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.6878    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -3.0211    2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.0495    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    0.2595    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9484    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.2955    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.0746    0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3369    1.8070   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1758   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    3.8629   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    3.6993    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.3452    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3683    0.9168    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.1341    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2314    3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.5267   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7285   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.4299   -3.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.1216   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.2777   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4881   -3.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.1959   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1685    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767   -0.1368    0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2469    1.2089    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.3999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.9157   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -3.5236   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.1589   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.6453   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.5042    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.7433    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.5157    3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.6250    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    0.7804    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.9798    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.8992    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    4.9330   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.4574   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.7619   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    1.9399    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.0515    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.5792    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2355    3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.5350   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.2795   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.9589   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.2022   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4882   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -1.1672    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.5246    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.6698    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.2310    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  1  6
  8 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 39  5  1  0
 44  5  1  0
 13  7  1  0
 34 14  1  0
 36 12  1  0
 32 17  1  0
 26 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  1
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  1
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  1  1
 45 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.085  -3.597  -1.564  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.555  -2.338  -1.243  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.275  -2.073  -0.848  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.468  -3.042  -0.753  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.825  -0.683  -0.528  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.489  -0.676  -0.163  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.514  -0.062  -0.886  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.841   0.671  -2.052  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.839   1.278  -2.755  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.107   2.011  -3.910  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.466   1.175  -2.326  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.772   0.463  -1.186  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.218  -0.154  -0.472  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.038  -0.922   0.785  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.227  -1.760   0.667  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.146  -2.966   0.299  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.482  -1.087   1.007  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.477  -1.713   1.634  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.296  -3.043   1.958  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.714  -1.031   1.978  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.717  -1.688   2.613  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.613  -3.021   2.963  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.913  -1.050   2.949  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.007   0.260   2.603  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.010   0.948   1.962  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.800   0.296   1.624  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.792   1.075   0.920  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.337   1.807  -0.157  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.088   3.176  -0.387  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.698   3.863  -1.537  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.349   3.699   0.432  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.507   0.345   0.591  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.368   0.917   1.440  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.362   0.134   1.810  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.340   0.231   3.125  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.253   0.527  -0.878  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.231   0.729  -2.426  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.681   1.430  -3.547  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.156   0.122  -1.735  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.590   0.278  -2.040  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.937   0.488  -3.233  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.608   0.196  -0.992  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.140  -0.169   0.366  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.677  -0.137   0.613  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.247   1.209   0.762  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.842  -4.400  -0.851  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.798  -3.916  -2.611  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.212  -3.524  -1.630  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.976   2.159  -4.282  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.244   1.645  -2.877  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.892  -1.504   1.095  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.912  -3.743   1.558  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.367  -3.516   3.437  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.674  -1.625   3.459  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.943   0.780   2.861  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.138   1.980   1.710  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.408   1.899   1.601  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.820   4.933  -1.341  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.724   3.457  -1.765  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.049   3.762  -2.452  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.440   1.940   1.728  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.413   0.052   2.936  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.013  -0.579   3.826  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.120   1.236   3.540  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.622   1.535  -1.220  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.715  -0.280  -1.485  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.996   0.959  -4.382  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.160   1.202  -0.919  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.419  -0.488  -1.337  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.536  -1.167   0.675  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.598   0.525   1.138  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.396  -0.670   1.528  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.247   1.231   0.681  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   49                                                       
CONECT   11    9   12   50                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   34   51                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   52                                                       
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   53                                                       
CONECT   23   21   24   54                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26   28   32   57                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   58   59   60                                             
CONECT   31   29                                                            
CONECT   32   27   33   36   17                                             
CONECT   33   32   34   61                                                  
CONECT   34   33   35   14                                                  
CONECT   35   34   62   63   64                                             
CONECT   36   32   12   65   66                                             
CONECT   37    8   38   39                                                  
CONECT   38   37   67                                                       
CONECT   39   37   40    5                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   68   69                                             
CONECT   43   42   44   70   71                                             
CONECT   44   43   45    5   72                                             
CONECT   45   44   73                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   33                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   38                                                            
CONECT   68   42                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
   -6.0853   -3.5973   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -2.3378   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.0729   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.0418   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.6826   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6758   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0619   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6709   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.2783   -2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0112   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.1753   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.4630   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.1537   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9223    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.7600    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.9658    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.0867    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7129    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -3.0435    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.0309    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.6878    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -3.0211    2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -1.0495    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    0.2595    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9484    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.2955    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.0746    0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3369    1.8070   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1758   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    3.8629   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    3.6993    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.3452    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3683    0.9168    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.1341    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2314    3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.5267   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7285   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.4299   -3.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.1216   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.2777   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4881   -3.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.1959   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1685    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767   -0.1368    0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2469    1.2089    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.3999   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.9157   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -3.5236   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.1589   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.6453   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.5042    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.7433    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.5157    3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.6250    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    0.7804    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.9798    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.8992    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    4.9330   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.4574   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    3.7619   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    1.9399    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.0515    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.5792    3.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2355    3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.5350   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.2795   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.9589   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.2022   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -0.4882   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -1.1672    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.5246    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.6698    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.2310    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  1  6
  8 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 39  5  1  0
 44  5  1  0
 13  7  1  0
 34 14  1  0
 36 12  1  0
 32 17  1  0
 26 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  1
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  1
 30 58  1  0
 30 59  1  0
 30 60  1  0
 33 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  1  1
 45 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 27-(acetyloxy)-5,7,12,20,22-pentahydroxy-29-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0,.0,.0,.0,.0,]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylic acid	Generator

Chemical Formula

C₃₃H₂₈O₁₂

Average Mass

616.5750 Da

Monoisotopic Mass

616.15808 Da

IUPAC Name

methyl (1R,12S,13R,17S,27R)-27-(acetyloxy)-5,7,12,20,22-pentahydroxy-29-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),7,19,21,23,25,28-nonaene-13-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=C4C5C(C)=CC6(CC4=CC(O)=C3C(O)=C1C(=O)CCC2O)C(OC(C)=O)C1=C(C(O)=CC=C1)C(O)=C6C5=O

InChI Identifier

InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18(37)23-28(41)24-17(36)7-8-19(38)33(24,31(42)43-3)45-29(23)21(14)20(12)26(39)25(32)27(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3

InChI Key

BATMJZMIRHWKMR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tritirachium	NPAtlas	20683450

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.19	ALOGPS
logP	1.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.33 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011797

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49817544

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for JBIR-99 (NP0009384)

MOL for NP0009384 (JBIR-99)

3D MOL for NP0009384 (JBIR-99)

3D SDF for NP0009384 (JBIR-99)

3D-SDF for NP0009384 (JBIR-99)

PDB for NP0009384 (JBIR-99)

3D PDB for NP0009384 (JBIR-99)

SMILES for NP0009384 (JBIR-99)

INCHI for NP0009384 (JBIR-99)

Structure for NP0009384 (JBIR-99)

3D Structure for NP0009384 (JBIR-99)