NP-MRD: Showing NP-Card for Isovanillobiocin (NP0005331)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:35:59 UTC

Updated at

2021-07-15 16:51:42 UTC

NP-MRD ID

NP0005331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isovanillobiocin

Provided By

NPAtlas

Description

Isovanillobiocin is found in Streptomyces. Isovanillobiocin was first documented in 2004 (PMID: 15152806). Based on a literature review very few articles have been published on Isovanillobiocin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

 77 81  0  0  0  0            999 V2000
   10.8642   -0.1683    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    1.1149    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    1.6946    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.0531    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.6622   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.9734   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3040   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.7338   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.3720   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.1282   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.8851    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1307   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.3739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.5764   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.5690   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6942   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.8266   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5186   -2.2757   -1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.4953   -1.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0751   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.4846   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -3.1006   -0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4754   -4.0830   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -3.8915   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.4862    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -3.4498    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.5570    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026   -0.1870    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.7225    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.2674    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.1262    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    2.6673    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    4.0120    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    4.2624    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    5.6233    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1264    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.6956   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    2.0160   -1.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.9152   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.0969   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3439   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.5005   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.8907   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.5389   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721    2.9430   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    3.6159   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -0.8978    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821   -0.5981    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -0.0708    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0741    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.7972   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.8048    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2023    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.5704    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.6322    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -5.0094   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -3.3620   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -4.4023   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -4.4381   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.3135    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -5.5331   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.2821   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -3.7432   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.1083   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -4.8391   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.8788    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -3.0170    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.6615    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1589   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    4.7294   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    5.8982    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    6.3484    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    5.7303    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.0588    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    3.4282   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    4.5075   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909    3.1511    0.1574 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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
 34 36  1  0  0  0  0
 15 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  1  0  0  0  0
 41 42  2  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45  3  1  0  0  0  0
 41  9  1  0  0  0  0
 39 12  1  0  0  0  0
 27 17  1  0  0  0  0
 36 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  8 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  6  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 27 68  1  1  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 43 75  1  0  0  0  0
 44 76  1  0  0  0  0
 46 77  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   10.8642   -0.1683    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    1.1149    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    1.6946    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.0531    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.6622   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.9734   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3040   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.7338   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.3720   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.1282   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.8851    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1307   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.3739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.5764   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.5690   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6942   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.8266   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5186   -2.2757   -1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.4953   -1.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0751   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.4846   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -3.1006   -0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4754   -4.0830   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -3.8915   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.4862    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -3.4498    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.5570    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026   -0.1870    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.7225    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.2674    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.1262    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    2.6673    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    4.0120    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    4.2624    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    5.6233    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1264    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.6956   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    2.0160   -1.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.9152   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.0969   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3439   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.5005   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.8907   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.5389   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721    2.9430   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    3.6159   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -0.8978    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821   -0.5981    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -0.0708    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0741    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.7972   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.8048    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2023    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.5704    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.6322    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -5.0094   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -3.3620   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -4.4023   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -4.4381   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.3135    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -5.5331   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.2821   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -3.7432   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.1083   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -4.8391   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.8788    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -3.0170    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.6615    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1589   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    4.7294   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    5.8982    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    6.3484    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    5.7303    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.0588    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    3.4282   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    4.5075   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909    3.1511    0.1574 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 15 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 41  9  1  0
 39 12  1  0
 27 17  1  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  1
 32 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  END


  Mrv1652307012118013D          

 77 81  0  0  0  0            999 V2000
   10.8642   -0.1683    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    1.1149    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    1.6946    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.0531    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.6622   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.9734   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3040   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.7338   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.3720   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.1282   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.8851    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1307   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.3739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.5764   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.5690   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6942   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.8266   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5186   -2.2757   -1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.4953   -1.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0751   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.4846   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -3.1006   -0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4754   -4.0830   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -3.8915   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.4862    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -3.4498    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.5570    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026   -0.1870    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.7225    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.2674    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.1262    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    2.6673    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    4.0120    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    4.2624    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    5.6233    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1264    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.6956   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    2.0160   -1.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.9152   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.0969   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3439   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.5005   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.8907   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.5389   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721    2.9430   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    3.6159   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -0.8978    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821   -0.5981    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -0.0708    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0741    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.7972   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.8048    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2023    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.5704    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.6322    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -5.0094   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -3.3620   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -4.4023   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -4.4381   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.3135    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -5.5331   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.2821   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -3.7432   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.1083   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -4.8391   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.8788    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -3.0170    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.6615    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1589   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    4.7294   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    5.8982    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    6.3484    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    5.7303    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.0588    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    3.4282   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    4.5075   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909    3.1511    0.1574 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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
 34 36  1  0  0  0  0
 15 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  1  0  0  0  0
 41 42  2  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45  3  1  0  0  0  0
 41  9  1  0  0  0  0
 39 12  1  0  0  0  0
 27 17  1  0  0  0  0
 36 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  8 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  6  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 27 68  1  1  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 43 75  1  0  0  0  0
 44 76  1  0  0  0  0
 46 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])OC(=O)C3=C([H])C([H])=C(N3[H])C([H])([H])[H])C(Cl)=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H31ClN2O12/c1-13-6-9-16(33-13)28(39)45-25-23(37)26(42-5)31(2,3)46-30(25)43-18-11-8-15-22(36)21(29(40)44-24(15)20(18)32)34-27(38)14-7-10-17(35)19(12-14)41-4/h6-12,23,25-26,30,33,35-37H,1-5H3,(H,34,38)/t23-,25-,26-,30+/m0/s1

> <INCHI_KEY>
AKYRQFMQZJFLAE-UHFFFAOYSA-N

> <FORMULA>
C31H31ClN2O12

> <MOLECULAR_WEIGHT>
659.04

> <EXACT_MASS>
658.1565521

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.95121216185659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2-{[8-chloro-4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxo-2H-chromen-7-yl]oxy}-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl 5-methyl-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.0553627193333326

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.923773465581947

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.053395478330783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.699710889484791

> <JCHEM_POLAR_SURFACE_AREA>
195.1

> <JCHEM_REFRACTIVITY>
162.008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{[8-chloro-4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxochromen-7-yl]oxy}-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   10.8642   -0.1683    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    1.1149    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    1.6946    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.0531    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.6622   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.9734   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3040   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.7338   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.3720   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.1282   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.8851    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1307   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.3739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.5764   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.5690   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6942   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.8266   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5186   -2.2757   -1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.4953   -1.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0751   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.4846   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -3.1006   -0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4754   -4.0830   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -3.8915   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.4862    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -3.4498    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.5570    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026   -0.1870    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.7225    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.2674    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.1262    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    2.6673    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    4.0120    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    4.2624    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    5.6233    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1264    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.6956   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    2.0160   -1.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.9152   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.0969   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3439   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.5005   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.8907   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.5389   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721    2.9430   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    3.6159   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -0.8978    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821   -0.5981    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -0.0708    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0741    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.7972   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.8048    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2023    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.5704    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.6322    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -5.0094   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -3.3620   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -4.4023   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -4.4381   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.3135    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -5.5331   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.2821   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -3.7432   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.1083   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -4.8391   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.8788    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -3.0170    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.6615    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1589   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    4.7294   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    5.8982    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    6.3484    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    5.7303    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.0588    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    3.4282   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    4.5075   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909    3.1511    0.1574 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 15 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 41  9  1  0
 39 12  1  0
 27 17  1  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  1
 32 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.864  -0.168   1.457  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.964   1.115   0.871  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.845   1.695   0.304  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.626   1.053   0.297  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.536   1.662  -0.277  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.232   0.973  -0.291  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.278  -0.304  -0.206  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.066   1.734  -0.391  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.716   1.372  -0.423  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.179   0.128  -0.169  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.004  -0.885   0.185  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.799  -0.131  -0.263  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.267  -1.374  -0.009  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.110  -1.576  -0.115  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.959  -0.569  -0.468  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.318  -0.694  -0.591  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.078  -1.827  -0.361  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.519  -2.276  -1.607  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.201  -3.495  -1.478  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.407  -4.075  -2.858  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.467  -4.485  -0.649  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.551  -3.101  -0.882  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.475  -4.083  -0.949  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.561  -3.892  -1.754  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.372  -2.486   0.477  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.392  -3.450   1.496  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.226  -1.557   0.591  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.603  -0.187   0.528  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.416   0.723   1.553  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.876   0.267   2.591  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.826   2.126   1.429  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.422   2.667   0.311  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.684   4.012   0.507  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.215   4.262   1.804  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.317   5.623   2.398  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.723   3.126   2.300  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.384   0.696  -0.723  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      -1.454   2.016  -1.181  0.00  0.00          Cl+0
HETATM   39  C   UNK     0       0.971   0.915  -0.623  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.496   2.097  -0.861  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.771   2.344  -0.777  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.168   3.501  -1.024  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.660   2.891  -0.837  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.885   3.539  -0.832  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.972   2.943  -0.264  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.208   3.616  -0.269  0.00  0.00           O+0
HETATM   47  H   UNK     0      10.375  -0.898   0.749  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.882  -0.598   1.666  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.272  -0.071   2.379  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.576   0.074   0.757  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.238   2.797  -0.433  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.720  -1.805   0.385  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.873  -2.202   0.271  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.515  -2.570   0.089  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.430  -2.632   0.015  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.993  -5.009  -2.736  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.857  -3.362  -3.562  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.388  -4.402  -3.218  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.383  -4.438  -0.949  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.504  -4.314   0.426  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.771  -5.533  -0.931  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.912  -2.282  -1.556  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.210  -3.743  -2.804  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.266  -3.108  -1.427  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.141  -4.839  -1.771  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.309  -1.879   0.664  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.978  -3.017   2.286  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.790  -1.662   1.610  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.671   2.159  -0.612  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.146   4.729  -0.177  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.393   5.898   2.537  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.947   6.348   1.621  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.766   5.730   3.334  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.314   3.059   3.255  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.842   3.428  -1.318  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.968   4.508  -1.277  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.991   3.151   0.157  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   51                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   52                                                       
CONECT   12   10   13   39                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27   55                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   59   60   61                                             
CONECT   22   19   23   25   62                                             
CONECT   23   22   24                                                       
CONECT   24   23   63   64   65                                             
CONECT   25   22   26   27   66                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   17   68                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   71   72   73                                             
CONECT   36   34   31   74                                                  
CONECT   37   15   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   12                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42    9                                                  
CONECT   42   41                                                            
CONECT   43    5   44   75                                                  
CONECT   44   43   45   76                                                  
CONECT   45   44   46    3                                                  
CONECT   46   45   77                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   46                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   10.8642   -0.1683    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    1.1149    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    1.6946    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.0531    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.6622   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.9734   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3040   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.7338   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.3720   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.1282   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.8851    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1307   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -1.3739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.5764   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.5690   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6942   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.8266   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5186   -2.2757   -1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.4953   -1.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0751   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -4.4846   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -3.1006   -0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4754   -4.0830   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -3.8915   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.4862    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3922   -3.4498    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.5570    0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6026   -0.1870    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.7225    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.2674    2.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.1262    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    2.6673    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    4.0120    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    4.2624    1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    5.6233    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1264    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.6956   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    2.0160   -1.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.9152   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.0969   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3439   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.5005   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.8907   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.5389   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721    2.9430   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    3.6159   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -0.8978    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821   -0.5981    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -0.0708    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0741    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.7972   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.8048    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2023    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.5704    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.6322    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -5.0094   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -3.3620   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -4.4023   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -4.4381   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -4.3135    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -5.5331   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.2821   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -3.7432   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664   -3.1083   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -4.8391   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.8788    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -3.0170    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.6615    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.1589   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    4.7294   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    5.8982    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    6.3484    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    5.7303    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.0588    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    3.4282   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    4.5075   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909    3.1511    0.1574 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 15 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 41  9  1  0
 39 12  1  0
 27 17  1  0
 36 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  1
 32 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(8-Chloro-4-hydroxy-7-{[4-hydroxy-5-methoxy-6,6-dimethyl-3-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-methoxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₁H₃₁ClN₂O₁₂

Average Mass

659.0400 Da

Monoisotopic Mass

658.15655 Da

IUPAC Name

(2S,3S,4R,5S)-2-{[8-chloro-4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxo-2H-chromen-7-yl]oxy}-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl 5-methyl-1H-pyrrole-2-carboxylate

Traditional Name

(2S,3S,4R,5S)-2-{[8-chloro-4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxochromen-7-yl]oxy}-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl 5-methyl-1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OC(=O)C2=CC=C(C)N2)C(OC2=C(Cl)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(OC)=C(O)C=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C31H31ClN2O12/c1-13-6-9-16(33-13)28(39)45-25-23(37)26(42-5)31(2,3)46-30(25)43-18-11-8-15-22(36)21(29(40)44-24(15)20(18)32)34-27(38)14-7-10-17(35)19(12-14)41-4/h6-12,23,25-26,30,33,35-37H,1-5H3,(H,34,38)

InChI Key

AKYRQFMQZJFLAE-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
Streptomyces	NPAtlas	15152806

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	3.83	ALOGPS
logP	3.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.01 m³·mol⁻¹	ChemAxon
Polarizability	66.95 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA014350

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76181969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freitag A, Galm U, Li SM, Heide L: New aminocoumarin antibiotics from a cloQ-defective mutant of the clorobiocin producer Streptomyces roseochromogenes DS12.976. J Antibiot (Tokyo). 2004 Mar;57(3):205-9. doi: 10.7164/antibiotics.57.205. [PubMed:15152806 ]

Showing NP-Card for Isovanillobiocin (NP0005331)

MOL for NP0005331 (Isovanillobiocin)

3D MOL for NP0005331 (Isovanillobiocin)

3D SDF for NP0005331 (Isovanillobiocin)

3D-SDF for NP0005331 (Isovanillobiocin)

PDB for NP0005331 (Isovanillobiocin)

3D PDB for NP0005331 (Isovanillobiocin)

SMILES for NP0005331 (Isovanillobiocin)

INCHI for NP0005331 (Isovanillobiocin)

Structure for NP0005331 (Isovanillobiocin)

3D Structure for NP0005331 (Isovanillobiocin)