NP-MRD: Showing NP-Card for Hexacosalactone A (NP0044686)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-24 21:12:11 UTC

Updated at

2022-02-24 21:12:11 UTC

NP-MRD ID

NP0044686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hexacosalactone A

Description

Hexacosalactone A was first documented in 2021 (PMID: 34170140). Based on a literature review very few articles have been published on (2E)-4-{[(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-26-(propan-2-yl)-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl]oxy}-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222122D          

 57 58  0  0  1  0            999 V2000
   14.1827    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8972    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8972    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3261    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8972    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0406    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    6.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6117    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    6.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7551    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4695    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8972    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4682    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9923   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7769   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8728   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4682    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8985    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6130    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8985    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 37 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  6  0  0  0
 19 55  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
    3.3256   -4.1787   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -3.5668   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.5475   -0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7328   -2.7177    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -4.0210    0.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6296   -4.9358   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -3.8991    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0475   -5.2795    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.9648    1.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6786   -2.9358    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -3.2809    1.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1771   -2.6861    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -2.6662    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -2.5289    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5349   -3.6097    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147   -1.1561    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224   -1.0098    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -0.0313    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992    1.3072    0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7660    1.5699   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3946    2.9434   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.5483   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    2.2822    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    3.3239   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    4.5429    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    3.1636   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    4.0953   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    2.2783   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.3161   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.6230    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.9712    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    3.3071    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    3.9130    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    3.9189   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    3.6947   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    3.3597   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    4.3580   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.2570    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1578    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -0.1370    0.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    0.1496    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -0.0318    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -0.4550    2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    0.2793    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    0.0959    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.3604    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9346    0.1426    2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    0.8339    0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    1.1145    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985    1.5609   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    1.8133   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    1.7581   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558    0.9123    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2648    1.0012    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2771    0.9720    2.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.1836   -0.7287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5076   -0.9420   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -3.4137   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -4.5475    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -4.9822   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -2.4858    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.9142    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.5410    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -4.5216    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -4.9341   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -3.5803   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -5.9858    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -5.6399    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -5.3462   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.9004    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -3.8140    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -4.3677    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -2.9989    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.5781    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -3.0628    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -3.2880   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -1.6877   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253   -2.5428   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743   -4.1245    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -3.2579    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245   -4.4113    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.0278    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.2311   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725    1.3020    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    1.4965   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146    2.8803   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563    3.4065   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454    3.5635   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267    0.5982   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -0.4601   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886    0.8060   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    3.6957   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    4.2423   -3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    5.0622   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    2.2537   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.2395   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    0.7875    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    4.0650    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    2.4359    2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    3.7661    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    4.8839    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    4.2299   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    3.7878   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    3.8273   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    4.9973    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    4.9455   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.1691    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.2194   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    1.3168    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -0.5044    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    0.6400   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2780    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    0.9946   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    1.0756   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3511    2.8251   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6200    1.3482   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   -0.1242    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3849    1.3929    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.2737   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.8743   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.6014   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -0.1692   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 40 56  1  0
 56 57  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 56  3  1  0
 54 49  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  5 64  1  1
  6 65  1  0
  7 66  1  6
  8 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  6
 10 71  1  0
 11 72  1  1
 12 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  6
 15 79  1  0
 15 80  1  0
 15 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  1
 27 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 29 96  1  0
 30 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  1
 44111  1  0
 45112  1  0
 48113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 56119  1  6
 57120  1  0
 57121  1  0
 57122  1  0
 20 85  1  6
 21 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  0
 22 90  1  0
 22 91  1  0
M  END


  Mrv1652302242222122D          

 57 58  0  0  1  0            999 V2000
   14.1827    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8972    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8972    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3261    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8972    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0406    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    6.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6117    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    6.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7551    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4695    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3261    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8972    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4682    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9923   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7769   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8728   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4682    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8985    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6130    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8985    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 37 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  6  0  0  0
 19 55  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)C[C@@H](OC(=O)\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C[C@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H65NO11/c1-26(2)39-24-36(49)30(6)23-31(7)44(53)32(8)37(50)25-40(55-10)33(9)38(56-42(52)22-21-41(51)46-43-34(47)18-19-35(43)48)20-17-28(4)14-11-13-27(3)15-12-16-29(5)45(54)57-39/h11-17,21-22,26,30-33,37-40,44,47,50,53H,18-20,23-25H2,1-10H3,(H,46,51)/b14-11+,15-12+,22-21+,27-13+,28-17-,29-16+/t30-,31+,32-,33+,37+,38+,39-,40-,44-/m1/s1

> <INCHI_KEY>
XLVNGASIPGZSDP-XXPFVUKHSA-N

> <FORMULA>
C45H65NO11

> <MOLECULAR_WEIGHT>
796.011

> <EXACT_MASS>
795.455761917

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.19172913037319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-26-(propan-2-yl)-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
6.134411663333332

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215007665873987

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.590944229141153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.889261114521319

> <JCHEM_POLAR_SURFACE_AREA>
185.76

> <JCHEM_REFRACTIVITY>
226.8148000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-26-isopropyl-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0      26.474   8.895   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.474   7.355   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.808   6.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.808   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.142   8.895   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      30.475   8.125   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.142  10.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.808  11.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.475  11.205   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.809  10.435   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.475  12.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.142  13.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.809  13.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.143  12.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.143  11.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.476  13.515   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.476  15.055   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.810  12.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.810  11.205   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      34.476  10.435   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.476   8.895   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.810   8.125   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.143   8.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.809   8.895   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.143   6.585   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.809   5.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.809   4.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.475   3.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.142   4.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.475   1.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.142   1.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.808   1.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.474   1.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.474  -0.345   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.141   1.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.141   3.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.474   4.275   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.141   5.045   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.807   4.275   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.473   5.045   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.807   2.735   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.473   1.965   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.473   0.425   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.807  -0.345   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      21.140  -0.345   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      21.140  -1.885   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.386  -2.790   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.850  -2.314   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.910  -4.255   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.370  -4.255   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.894  -2.790   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.429  -2.314   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      26.474   5.815   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.141   6.585   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.144  10.435   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.478  11.205   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.144   8.895   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   55                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   37    3   54                                                  
CONECT   54   53                                                            
CONECT   55   19   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2E)-4-{[(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-26-(propan-2-yl)-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl]oxy}-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidate	Generator

Chemical Formula

C₄₅H₆₅NO₁₁

Average Mass

796.0110 Da

Monoisotopic Mass

795.45576 Da

IUPAC Name

(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-26-(propan-2-yl)-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

Traditional Name

(3E,5E,7E,9E,11Z,14S,15R,16R,18S,19R,20R,21S,23R,26R)-18,20-dihydroxy-26-isopropyl-16-methoxy-3,7,11,15,19,21,23-heptamethyl-2,24-dioxo-1-oxacyclohexacosa-3,5,7,9,11-pentaen-14-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)C[C@@H](OC(=O)\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C[C@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]1C)C(C)C

InChI Identifier

InChI=1S/C45H65NO11/c1-26(2)39-24-36(49)30(6)23-31(7)44(53)32(8)37(50)25-40(55-10)33(9)38(56-42(52)22-21-41(51)46-43-34(47)18-19-35(43)48)20-17-28(4)14-11-13-27(3)15-12-16-29(5)45(54)57-39/h11-17,21-22,26,30-33,37-40,44,47,50,53H,18-20,23-25H2,1-10H3,(H,46,51)/b14-11+,15-12+,22-21+,27-13+,28-17-,29-16+/t30-,31+,32-,33+,37+,38+,39-,40-,44-/m1/s1

InChI Key

XLVNGASIPGZSDP-XXPFVUKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 sp. LZ35	Linington's dataset npmrd_submissions_20220207	34170140

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	5.18	ALOGPS
logP	6.13	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	226.81 m³·mol⁻¹	ChemAxon
Polarizability	88.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

110417230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi P, Li Y, Zhu J, Shen Y, Wang H: Targeted Discovery of the Polyene Macrolide Hexacosalactone A from Streptomyces by Reporter-Guided Selection of Fermentation Media. J Nat Prod. 2021 Jul 23;84(7):1924-1929. doi: 10.1021/acs.jnatprod.1c00144. Epub 2021 Jun 25. [PubMed:34170140 ]

Showing NP-Card for Hexacosalactone A (NP0044686)

MOL for NP0044686 (Hexacosalactone A)

3D MOL for NP0044686 (Hexacosalactone A)

3D SDF for NP0044686 (Hexacosalactone A)

3D-SDF for NP0044686 (Hexacosalactone A)

PDB for NP0044686 (Hexacosalactone A)

3D PDB for NP0044686 (Hexacosalactone A)

SMILES for NP0044686 (Hexacosalactone A)

INCHI for NP0044686 (Hexacosalactone A)

Structure for NP0044686 (Hexacosalactone A)

3D Structure for NP0044686 (Hexacosalactone A)