NP-MRD: Showing NP-Card for lonijaposide U (NP0043006)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:31:22 UTC

Updated at

2021-06-30 00:18:26 UTC

NP-MRD ID

NP0043006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lonijaposide U

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092668 belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. lonijaposide U is found in Lonicera japonica. It was first documented in 2013 (Yu, Y., et al.). Based on a literature review very few articles have been published on CHEMBL3092668.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102313D          

 77 79  0  0  0  0            999 V2000
    2.3247   -2.1156   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.9528   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.4858   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -3.3525   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2476   -4.4155   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -5.0166   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -4.1447    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -4.7149    1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -3.6662    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1881   -2.4412    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -6.0186    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -6.6293    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -6.9926    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0760   -8.1555   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -6.3302   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5277   -7.2482   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.9357   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.0811    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.8936   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.9947   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6756    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.4771   -0.9943 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.0306   -1.3581   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7028   -0.1414   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.1084   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.0766   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.8443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    3.5903    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    4.4461    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    5.1527    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    4.3755    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.5162    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.7534    1.7017 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.2403    2.5479    2.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8256    1.5462    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.9480    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2424    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.2942    1.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7091    2.1349    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.3865    0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0705    4.8055    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.0863    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6476   -4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.7198   -4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.4185   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1416   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7365   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -5.2292    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -4.8872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.9886    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.4476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -2.2938    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -5.8182    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -7.5264    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -7.3572    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -8.6462   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -6.1379   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.7198   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4895    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0392   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.3289    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2918   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.8362   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.9636    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0348    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.5036    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1064    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3461    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    2.9947    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.2399    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.0252    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.1262    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.3855    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    5.4867    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    4.8805    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.1622    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5156    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 36  2  0  0  0  0
  9 10  1  0  0  0  0
 34 38  1  0  0  0  0
 19 23  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 32 33  1  0  0  0  0
 13 11  1  0  0  0  0
 33 42  2  0  0  0  0
 11  8  1  0  0  0  0
 19 18  2  0  0  0  0
 23  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 42 26  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
 26 27  2  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
 38 40  1  0  0  0  0
 28 32  2  0  0  0  0
 41 40  1  0  0  0  0
 20 22  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  1  0  0  0  0
 29 30  2  0  0  0  0
 25 24  2  0  0  0  0
 29 31  1  0  0  0  0
 38 39  1  0  0  0  0
 34 33  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 48  1  1  0  0  0
 11 53  1  6  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 49  1  1  0  0  0
 10 52  1  0  0  0  0
 32 65  1  0  0  0  0
 42 77  1  0  0  0  0
 27 63  1  0  0  0  0
 25 62  1  0  0  0  0
 24 61  1  0  0  0  0
 34 66  1  1  0  0  0
 37 67  1  0  0  0  0
 38 68  1  6  0  0  0
 23 60  1  6  0  0  0
  3 46  1  6  0  0  0
  4 47  1  1  0  0  0
 18 59  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 31 64  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  CHG  2  22  -1  33   1
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    2.3247   -2.1156   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.9528   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.4858   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -3.3525   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2476   -4.4155   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -5.0166   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -4.1447    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -4.7149    1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -3.6662    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.4412    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -6.0186    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -6.6293    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -6.9926    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0760   -8.1555   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -6.3302   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5277   -7.2482   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.9357   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.0811    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.8936   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.9947   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6756    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.4771   -0.9943 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0306   -1.3581   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7028   -0.1414   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.1084   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.0766   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.8443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    3.5903    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    4.4461    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    5.1527    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    4.3755    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.5162    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.7534    1.7017 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2403    2.5479    2.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8256    1.5462    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.9480    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2424    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.2942    1.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7091    2.1349    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.3865    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    4.8055    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.0863    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6476   -4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.7198   -4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.4185   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1416   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7365   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -5.2292    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -4.8872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.9886    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.4476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -2.2938    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -5.8182    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -7.5264    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -7.3572    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -8.6462   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -6.1379   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.7198   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4895    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0392   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.3289    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2918   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.8362   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.9636    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0348    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.5036    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1064    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3461    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    2.9947    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.2399    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.0252    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.1262    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.3855    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    5.4867    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    4.8805    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.1622    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5156    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
  9 10  1  0
 34 38  1  0
 19 23  1  0
  6 15  1  0
 15 13  1  0
 32 33  1  0
 13 11  1  0
 33 42  2  0
 11  8  1  0
 19 18  2  0
 23  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 26  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 26 27  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 27 28  1  0
 38 40  1  0
 28 32  2  0
 41 40  1  0
 20 22  1  0
 26 25  1  0
 28 29  1  0
 11 12  1  0
 29 30  2  0
 25 24  2  0
 29 31  1  0
 38 39  1  0
 34 33  1  0
 23 24  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  1
 11 53  1  6
 12 54  1  0
 13 55  1  1
 14 56  1  0
 15 57  1  6
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  1
 10 52  1  0
 32 65  1  0
 42 77  1  0
 27 63  1  0
 25 62  1  0
 24 61  1  0
 34 66  1  1
 37 67  1  0
 38 68  1  6
 23 60  1  6
  3 46  1  6
  4 47  1  1
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 31 64  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
M  CHG  2  22  -1  33   1
M  END


  Mrv1652306212102313D          

 77 79  0  0  0  0            999 V2000
    2.3247   -2.1156   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.9528   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.4858   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -3.3525   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2476   -4.4155   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -5.0166   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -4.1447    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -4.7149    1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -3.6662    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1881   -2.4412    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -6.0186    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -6.6293    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -6.9926    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0760   -8.1555   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -6.3302   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5277   -7.2482   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.9357   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.0811    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.8936   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.9947   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6756    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.4771   -0.9943 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.0306   -1.3581   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7028   -0.1414   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.1084   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.0766   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.8443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    3.5903    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    4.4461    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    5.1527    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    4.3755    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.5162    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.7534    1.7017 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.2403    2.5479    2.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8256    1.5462    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.9480    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2424    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.2942    1.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7091    2.1349    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.3865    0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0705    4.8055    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.0863    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6476   -4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.7198   -4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.4185   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1416   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7365   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -5.2292    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -4.8872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.9886    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.4476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -2.2938    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -5.8182    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -7.5264    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -7.3572    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -8.6462   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -6.1379   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.7198   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4895    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0392   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.3289    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2918   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.8362   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.9636    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0348    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.5036    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1064    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3461    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    2.9947    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.2399    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.0252    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.1262    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.3855    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    5.4867    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    4.8805    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.1622    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5156    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 36  2  0  0  0  0
  9 10  1  0  0  0  0
 34 38  1  0  0  0  0
 19 23  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 32 33  1  0  0  0  0
 13 11  1  0  0  0  0
 33 42  2  0  0  0  0
 11  8  1  0  0  0  0
 19 18  2  0  0  0  0
 23  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 42 26  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
 26 27  2  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
 38 40  1  0  0  0  0
 28 32  2  0  0  0  0
 41 40  1  0  0  0  0
 20 22  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  1  0  0  0  0
 29 30  2  0  0  0  0
 25 24  2  0  0  0  0
 29 31  1  0  0  0  0
 38 39  1  0  0  0  0
 34 33  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 48  1  1  0  0  0
 11 53  1  6  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 49  1  1  0  0  0
 10 52  1  0  0  0  0
 32 65  1  0  0  0  0
 42 77  1  0  0  0  0
 27 63  1  0  0  0  0
 25 62  1  0  0  0  0
 24 61  1  0  0  0  0
 34 66  1  1  0  0  0
 37 67  1  0  0  0  0
 38 68  1  6  0  0  0
 23 60  1  6  0  0  0
  3 46  1  6  0  0  0
  4 47  1  1  0  0  0
 18 59  1  0  0  0  0
  2 45  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 31 64  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  CHG  2  22  -1  33   1
M  END
> <DATABASE_ID>
NP0043006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[N+](=C([H])C(\C([H])=C(/[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])C([H])=C([H])[H])C([O-])=O)=C1[H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO13/c1-4-13(3)20(26(38)39)29-9-14(8-15(10-29)24(34)35)6-7-17-16(5-2)27(40-12-18(17)25(36)37)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,2,4,11H2,1,3H3,(H2-,34,35,36,37,38,39)/b7-6+/t13-,16+,17-,19+,20-,21+,22-,23+,27-,28-/m0/s1

> <INCHI_KEY>
PBSWZDXYMMYYEU-VYNQEGOFSA-N

> <FORMULA>
C28H35NO13

> <MOLECULAR_WEIGHT>
593.582

> <EXACT_MASS>
593.210840191

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.31145749543598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-3.415816032471746

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7426001215366194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5869423119810868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615639986

> <JCHEM_POLAR_SURFACE_AREA>
227.21999999999997

> <JCHEM_REFRACTIVITY>
155.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    2.3247   -2.1156   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.9528   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.4858   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -3.3525   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2476   -4.4155   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -5.0166   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -4.1447    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -4.7149    1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -3.6662    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.4412    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -6.0186    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -6.6293    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -6.9926    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0760   -8.1555   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -6.3302   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5277   -7.2482   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.9357   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.0811    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.8936   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.9947   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6756    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.4771   -0.9943 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0306   -1.3581   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7028   -0.1414   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.1084   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.0766   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.8443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    3.5903    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    4.4461    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    5.1527    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    4.3755    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.5162    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.7534    1.7017 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2403    2.5479    2.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8256    1.5462    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.9480    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2424    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.2942    1.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7091    2.1349    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.3865    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    4.8055    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.0863    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6476   -4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.7198   -4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.4185   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1416   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7365   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -5.2292    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -4.8872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.9886    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.4476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -2.2938    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -5.8182    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -7.5264    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -7.3572    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -8.6462   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -6.1379   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.7198   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4895    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0392   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.3289    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2918   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.8362   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.9636    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0348    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.5036    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1064    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3461    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    2.9947    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.2399    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.0252    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.1262    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.3855    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    5.4867    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    4.8805    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.1622    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5156    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
  9 10  1  0
 34 38  1  0
 19 23  1  0
  6 15  1  0
 15 13  1  0
 32 33  1  0
 13 11  1  0
 33 42  2  0
 11  8  1  0
 19 18  2  0
 23  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 26  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 26 27  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 27 28  1  0
 38 40  1  0
 28 32  2  0
 41 40  1  0
 20 22  1  0
 26 25  1  0
 28 29  1  0
 11 12  1  0
 29 30  2  0
 25 24  2  0
 29 31  1  0
 38 39  1  0
 34 33  1  0
 23 24  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  1
 11 53  1  6
 12 54  1  0
 13 55  1  1
 14 56  1  0
 15 57  1  6
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  1
 10 52  1  0
 32 65  1  0
 42 77  1  0
 27 63  1  0
 25 62  1  0
 24 61  1  0
 34 66  1  1
 37 67  1  0
 38 68  1  6
 23 60  1  6
  3 46  1  6
  4 47  1  1
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 31 64  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
M  CHG  2  22  -1  33   1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.325  -2.116  -4.144  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.168  -1.953  -2.824  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.982  -2.486  -2.034  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.403  -3.353  -0.822  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.248  -4.415  -1.289  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.976  -5.017  -0.219  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.027  -4.145   0.202  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.810  -4.715   1.271  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.850  -3.666   1.681  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.188  -2.441   2.012  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.481  -6.019   0.821  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.196  -6.629   1.896  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.422  -6.993   0.302  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.076  -8.155  -0.231  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.560  -6.330  -0.769  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.528  -7.248  -1.162  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.272  -3.936  -0.150  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.773  -3.081   0.071  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.929  -1.894  -0.522  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.073  -0.995  -0.084  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.083  -0.676   1.151  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.769  -0.477  -0.994  0.00  0.00           O-1
HETATM   23  C   UNK     0       0.031  -1.358  -1.557  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.703  -0.141  -0.932  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.340   1.108  -1.276  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.272   2.077  -0.183  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.339   2.844   0.253  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.181   3.590   1.421  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.245   4.446   1.974  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.114   5.153   2.955  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.387   4.375   1.278  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.014   3.516   2.144  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.050   2.753   1.702  0.00  0.00           N+1
HETATM   34  C   UNK     0      -2.240   2.548   2.595  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.826   1.546   3.667  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.437   1.948   4.762  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.807   0.242   3.368  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.593   2.294   1.902  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.709   2.135   2.950  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.985   3.386   0.877  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.071   4.806   1.424  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.927   2.086   0.538  0.00  0.00           C+0
HETATM   43  H   UNK     0       1.593  -2.648  -4.744  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.198  -1.720  -4.654  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.935  -1.419  -2.267  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.399  -3.142  -2.699  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.959  -2.736  -0.101  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.296  -5.229   0.616  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.146  -4.887   2.128  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.432  -3.989   2.549  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.536  -3.448   0.856  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.551  -2.294   1.287  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.207  -5.818   0.023  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.424  -7.526   1.576  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.799  -7.357   1.129  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.372  -8.646  -0.703  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.161  -6.138  -1.667  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.902  -6.720  -1.699  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.467  -3.490   0.796  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.546  -1.039  -2.437  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.226  -0.329   0.006  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.291   1.292  -2.145  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.281   2.836  -0.291  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.020   4.964   1.745  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.147   4.035   3.091  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.346   3.504   3.130  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.025  -0.106   2.443  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.566   1.346   1.359  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.758   2.995   3.625  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.549   1.240   3.560  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.686   2.025   2.466  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.959   3.126   0.443  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.281   3.385   0.039  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.404   5.487   0.634  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.785   4.880   2.248  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.097   5.162   1.771  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.780   1.516   0.195  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   45                                                  
CONECT    3   23    4    2   46                                             
CONECT    4    3   17    5   47                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   48                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   49                                             
CONECT    9   10    8   50   51                                             
CONECT   10    9   52                                                       
CONECT   11   13    8   12   53                                             
CONECT   12   11   54                                                       
CONECT   13   14   15   11   55                                             
CONECT   14   13   56                                                       
CONECT   15   16    6   13   57                                             
CONECT   16   15   58                                                       
CONECT   17    4   18                                                       
CONECT   18   19   17   59                                                  
CONECT   19   23   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19    3   24   60                                             
CONECT   24   25   23   61                                                  
CONECT   25   26   24   62                                                  
CONECT   26   42   27   25                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   32   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   64                                                       
CONECT   32   33   28   65                                                  
CONECT   33   32   42   34                                                  
CONECT   34   35   38   33   66                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   67                                                       
CONECT   38   34   40   39   68                                             
CONECT   39   38   69   70   71                                             
CONECT   40   38   41   72   73                                             
CONECT   41   40   74   75   76                                             
CONECT   42   33   26   77                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    2.3247   -2.1156   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.9528   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.4858   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -3.3525   -0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2476   -4.4155   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -5.0166   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -4.1447    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -4.7149    1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -3.6662    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.4412    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -6.0186    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1956   -6.6293    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -6.9926    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0760   -8.1555   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -6.3302   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5277   -7.2482   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.9357   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.0811    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.8936   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.9947   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.6756    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.4771   -0.9943 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0306   -1.3581   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7028   -0.1414   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.1084   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.0766   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.8443    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    3.5903    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    4.4461    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    5.1527    2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    4.3755    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    3.5162    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.7534    1.7017 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2403    2.5479    2.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8256    1.5462    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.9480    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2424    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    2.2942    1.9023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7091    2.1349    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.3865    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    4.8055    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.0863    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.6476   -4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.7198   -4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.4185   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1416   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7365   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -5.2292    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -4.8872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.9886    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.4476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -2.2938    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -5.8182    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -7.5264    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -7.3572    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -8.6462   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -6.1379   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -6.7198   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4895    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0392   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.3289    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2918   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.8362   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.9636    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0348    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.5036    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1064    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.3461    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    2.9947    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.2399    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857    2.0252    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.1262    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.3855    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    5.4867    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    4.8805    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.1622    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5156    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
  9 10  1  0
 34 38  1  0
 19 23  1  0
  6 15  1  0
 15 13  1  0
 32 33  1  0
 13 11  1  0
 33 42  2  0
 11  8  1  0
 19 18  2  0
 23  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 42 26  1  0
  3  2  1  0
  8  7  1  0
 19 20  1  0
 26 27  2  0
 20 21  2  0
  7  6  1  0
  2  1  2  3
  4  5  1  0
 27 28  1  0
 38 40  1  0
 28 32  2  0
 41 40  1  0
 20 22  1  0
 26 25  1  0
 28 29  1  0
 11 12  1  0
 29 30  2  0
 25 24  2  0
 29 31  1  0
 38 39  1  0
 34 33  1  0
 23 24  1  0
  8  9  1  0
  6  5  1  0
  6 48  1  1
 11 53  1  6
 12 54  1  0
 13 55  1  1
 14 56  1  0
 15 57  1  6
 16 58  1  0
  9 50  1  0
  9 51  1  0
  8 49  1  1
 10 52  1  0
 32 65  1  0
 42 77  1  0
 27 63  1  0
 25 62  1  0
 24 61  1  0
 34 66  1  1
 37 67  1  0
 38 68  1  6
 23 60  1  6
  3 46  1  6
  4 47  1  1
 18 59  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 31 64  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
M  CHG  2  22  -1  33   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅NO₁₃

Average Mass

593.5820 Da

Monoisotopic Mass

593.21084 Da

IUPAC Name

3-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[N+](=C([H])C(\C([H])=C(/[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])C([H])=C([H])[H])C([O-])=O)=C1[H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H35NO13/c1-4-13(3)20(26(38)39)29-9-14(8-15(10-29)24(34)35)6-7-17-16(5-2)27(40-12-18(17)25(36)37)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,2,4,11H2,1,3H3,(H2-,34,35,36,37,38,39)/b7-6+/t13-,16+,17-,19+,20-,21+,22-,23+,27-,28-/m0/s1

InChI Key

PBSWZDXYMMYYEU-VYNQEGOFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lonicera japonica	JEOL database	Yu, Y., et al, J. Nat. Prod. 76, 2226 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Monosaccharide
Pyridinium
Pyridine
Oxane
Vinylogous ester
Vinylogous amide
Heteroaromatic compound
Carboxylic acid salt
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic zwitterion
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic salt
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.17	ALOGPS
logP	-3.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.09 m³·mol⁻¹	ChemAxon
Polarizability	59.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76317186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, Y., et al. (2013). Yu, Y., et al, J. Nat. Prod. 76, 2226 (2013). J. Nat. Prod..

Showing NP-Card for lonijaposide U (NP0043006)

MOL for NP0043006 (lonijaposide U)

3D MOL for NP0043006 (lonijaposide U)

3D SDF for NP0043006 (lonijaposide U)

3D-SDF for NP0043006 (lonijaposide U)

PDB for NP0043006 (lonijaposide U)

3D PDB for NP0043006 (lonijaposide U)

SMILES for NP0043006 (lonijaposide U)

INCHI for NP0043006 (lonijaposide U)

Structure for NP0043006 (lonijaposide U)

3D Structure for NP0043006 (lonijaposide U)