NP-MRD: Showing NP-Card for 2'-O-demethylherbicidin F (NP0012524)

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Record Information

Version

2.0

Created at

2021-01-05 21:53:29 UTC

Updated at

2021-07-15 17:12:00 UTC

NP-MRD ID

NP0012524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-O-demethylherbicidin F

Provided By

NPAtlas

Description

2'-O-demethylherbicidin F is found in Streptomyces sp. L-9-10. 2'-O-demethylherbicidin F was first documented in 2014 (PMID: 24533857). Based on a literature review very few articles have been published on methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0³,⁷]Tridecane-11-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117093D          

 64 68  0  0  0  0            999 V2000
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   -3.8612    3.1552   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    2.5643   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    3.2427   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9432    0.8263    0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.6041   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117093D          

 64 68  0  0  0  0            999 V2000
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   -1.3700   -2.7500    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.6800    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6528   -1.5541    1.5436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9298   -0.1868    2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3062   -0.0180    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.2394    1.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9367    1.3179    1.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.4523    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.1749    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.8580    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.0892   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.6549   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -1.2249   -0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7578   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.0086    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    0.3124    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    1.6178    0.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4295    3.0051    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    0.9337    1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3870   -0.4196    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5783   -0.2369    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6055    4.3434   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.6511   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3932   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    2.6969    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    4.2633    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.9377    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.5548   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -2.8490   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.3565    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -5.2149   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -6.3770   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -6.2784   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.8083   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -2.2443    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.9665    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.1083    3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.9424    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    3.4576    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    1.1483   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    0.5987   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.8069   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.2384   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.2487    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.7205    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.3996    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36  8  1  0  0  0  0
 36 17  1  0  0  0  0
 34 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 25  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  8 45  1  1  0  0  0
  9 46  1  6  0  0  0
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 11 48  1  1  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 17 52  1  6  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  1  0  0  0
 21 56  1  1  0  0  0
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 32 61  1  6  0  0  0
 33 62  1  0  0  0  0
 34 63  1  1  0  0  0
 37 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]3(O[H])O[C@]12[H])N1C([H])=NC2=C(N=C([H])N=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O10/c1-4-8(2)20(30)36-16-12(28)15(21(31)33-3)35-10-5-9-14(37-22(10,16)32)13(29)19(34-9)27-7-26-11-17(23)24-6-25-18(11)27/h4,6-7,9-10,12-16,19,28-29,32H,5H2,1-3H3,(H2,23,24,25)/b8-4+/t9-,10-,12-,13-,14+,15+,16+,19-,22-/m1/s1

> <INCHI_KEY>
LUHFPLRYWUPHKS-ORBSYVJISA-N

> <FORMULA>
C22H27N5O10

> <MOLECULAR_WEIGHT>
521.483

> <EXACT_MASS>
521.175792089

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.7948640613802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.36984991099999887

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.40760790731974

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092158196715602

> <JCHEM_PKA_STRONGEST_BASIC>
3.9212922659418066

> <JCHEM_POLAR_SURFACE_AREA>
210.59999999999994

> <JCHEM_REFRACTIVITY>
120.78690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -4.2600    4.4416   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    3.1552   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    2.5643   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    3.2427   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    1.3081   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.8263    0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.6041   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.6143    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5796   -1.7507   -0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8332   -1.9387   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.0041   -0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7271   -4.0792   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -4.4562   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -4.6970   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -5.7194   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -2.7500    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.6800    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6528   -1.5541    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.1868    2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3062   -0.0180    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.2394    1.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9367    1.3179    1.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.4523    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.1749    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.8580    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.0892   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.6549   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -1.2249   -0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7578   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.0086    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    0.3124    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    1.6178    0.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4295    3.0051    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    0.9337    1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6248    0.6257    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.4196    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5783   -0.2369    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    5.0767   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    4.9964   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    4.3434   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.6511   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3932   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6241    4.2633    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.9377    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.5548   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -2.8490   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4199   -5.2149   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7519   -6.2784   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.8083   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -2.2443    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.9665    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.1083    3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.9424    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    3.4576    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    1.1483   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    0.5987   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.8069   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.2384   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.2487    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.7205    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.3996    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36  8  1  0
 36 17  1  0
 34 19  1  0
 31 22  1  0
 31 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  1
  9 46  1  6
 10 47  1  0
 11 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  6
 18 53  1  0
 18 54  1  0
 19 55  1  1
 21 56  1  1
 23 57  1  0
 27 58  1  0
 27 59  1  0
 29 60  1  0
 32 61  1  6
 33 62  1  0
 34 63  1  1
 37 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.260   4.442  -2.319  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.861   3.155  -1.693  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.580   2.564  -0.750  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.825   3.243  -0.330  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.197   1.308  -0.134  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.943   0.826   0.751  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.058   0.604  -0.459  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.686  -0.614   0.139  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.580  -1.751  -0.838  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.833  -1.939  -1.435  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.241  -3.004  -0.060  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.727  -4.079  -0.934  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.363  -4.456  -1.942  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.523  -4.697  -0.656  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.034  -5.719  -1.488  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.370  -2.750   1.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.563  -1.680   0.699  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.653  -1.554   1.544  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.930  -0.187   2.069  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.306  -0.018   2.134  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.623   1.239   1.697  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.937   1.318   1.133  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.646   2.452   1.002  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.846   2.175   0.433  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.878   0.858   0.211  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.878   0.089  -0.348  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.104   0.655  -0.795  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.662  -1.225  -0.460  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.496  -1.758  -0.034  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.513  -1.009   0.515  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.685   0.312   0.648  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.558   1.618   0.688  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.430   3.005   0.730  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.336   0.934   1.315  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.625   0.626   0.395  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.387  -0.420   0.853  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.578  -0.237   2.232  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.326   5.077  -2.326  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.993   4.996  -1.732  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.606   4.343  -3.350  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.953   2.651  -1.993  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.520   3.393  -1.195  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.344   2.697   0.491  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.624   4.263   0.070  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.439  -0.938   0.915  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.872  -1.555  -1.659  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.170  -2.849  -1.346  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.192  -3.357   0.406  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.420  -5.215  -2.387  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.871  -6.377  -1.787  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.752  -6.278  -0.922  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.215  -1.808  -0.368  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.529  -2.244   2.423  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.561  -1.966   1.012  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.572  -0.108   3.138  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.479   1.942   2.568  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.365   3.458   1.283  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.764   1.148  -0.149  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.397   0.599  -1.799  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.330  -2.807  -0.126  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.760   1.238  -0.312  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.390   3.249   1.706  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.100   1.720   1.999  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.338   0.400   2.313  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   42   43   44                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36   45                                             
CONECT    9    8   10   11   46                                             
CONECT   10    9   47                                                       
CONECT   11    9   12   16   48                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   49   50   51                                             
CONECT   16   11   17                                                       
CONECT   17   16   18   36   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   34   55                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   32   56                                             
CONECT   22   21   23   31                                                  
CONECT   23   22   24   57                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   58   59                                                  
CONECT   28   26   29                                                       
CONECT   29   28   30   60                                                  
CONECT   30   29   31                                                       
CONECT   31   30   22   25                                                  
CONECT   32   21   33   34   61                                             
CONECT   33   32   62                                                       
CONECT   34   32   35   19   63                                             
CONECT   35   34   36                                                       
CONECT   36   35   37    8   17                                             
CONECT   37   36   64                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   37                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
   -4.2600    4.4416   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    3.1552   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    2.5643   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    3.2427   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    1.3081   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.8263    0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.6041   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.6143    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5796   -1.7507   -0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8332   -1.9387   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.0041   -0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7271   -4.0792   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -4.4562   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -4.6970   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -5.7194   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -2.7500    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.6800    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6528   -1.5541    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.1868    2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3062   -0.0180    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.2394    1.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9367    1.3179    1.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.4523    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.1749    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.8580    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.0892   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    0.6549   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -1.2249   -0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7578   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.0086    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    0.3124    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    1.6178    0.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4295    3.0051    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    0.9337    1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6248    0.6257    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.4196    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5783   -0.2369    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    5.0767   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    4.9964   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    4.3434   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.6511   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    3.3932   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    2.6969    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    4.2633    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.9377    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.5548   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -2.8490   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -3.3565    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -5.2149   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -6.3770   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -6.2784   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.8083   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -2.2443    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.9665    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.1083    3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.9424    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    3.4576    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    1.1483   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    0.5987   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.8069   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.2384   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.2487    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.7205    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.3996    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36  8  1  0
 36 17  1  0
 34 19  1  0
 31 22  1  0
 31 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  1
  9 46  1  6
 10 47  1  0
 11 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  6
 18 53  1  0
 18 54  1  0
 19 55  1  1
 21 56  1  1
 23 57  1  0
 27 58  1  0
 27 59  1  0
 29 60  1  0
 32 61  1  6
 33 62  1  0
 34 63  1  1
 37 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0,]tridecane-11-carboxylic acid	Generator

Chemical Formula

C₂₂H₂₇N₅O₁₀

Average Mass

521.4830 Da

Monoisotopic Mass

521.17579 Da

IUPAC Name

methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

Traditional Name

methyl (1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12-trihydroxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1O[C@@H]2C[C@H]3O[C@H]([C@H](O)[C@H]3O[C@@]2(O)[C@@H](OC(=O)C(\C)=C\C)[C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C22H27N5O10/c1-4-8(2)20(30)36-16-12(28)15(21(31)33-3)35-10-5-9-14(37-22(10,16)32)13(29)19(34-9)27-7-26-11-17(23)24-6-25-18(11)27/h4,6-7,9-10,12-16,19,28-29,32H,5H2,1-3H3,(H2,23,24,25)/b8-4+/t9-,10-,12-,13-,14+,15+,16+,19-,22-/m1/s1

InChI Key

LUHFPLRYWUPHKS-ORBSYVJISA-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	¹H NMR Spectrum (1D, 400 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, 150 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, 175 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	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, 200 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, 25 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, 900 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, 100 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, 1000 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, 200 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

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. L-9-10	NPAtlas	24533857

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	0.09	ALOGPS
logP	-0.37	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.79 m³·mol⁻¹	ChemAxon
Polarizability	50.79 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA004772

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31130438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76317500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chai X, Youn UJ, Sun D, Dai J, Williams P, Kondratyuk TP, Borris RP, Davies J, Villanueva IG, Pezzuto JM, Chang LC: Herbicidin congeners, undecose nucleosides from an organic extract of Streptomyces sp. L-9-10. J Nat Prod. 2014 Feb 28;77(2):227-33. doi: 10.1021/np4006635. Epub 2014 Feb 17. [PubMed:24533857 ]

Showing NP-Card for 2'-O-demethylherbicidin F (NP0012524)

MOL for NP0012524 (2'-O-demethylherbicidin F)

3D MOL for NP0012524 (2'-O-demethylherbicidin F)

3D SDF for NP0012524 (2'-O-demethylherbicidin F)

3D-SDF for NP0012524 (2'-O-demethylherbicidin F)

PDB for NP0012524 (2'-O-demethylherbicidin F)

3D PDB for NP0012524 (2'-O-demethylherbicidin F)

SMILES for NP0012524 (2'-O-demethylherbicidin F)

INCHI for NP0012524 (2'-O-demethylherbicidin F)

Structure for NP0012524 (2'-O-demethylherbicidin F)

3D Structure for NP0012524 (2'-O-demethylherbicidin F)