NP-MRD: Showing NP-Card for Validamycin H (NP0010480)

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Record Information

Version

2.0

Created at

2021-01-05 19:59:10 UTC

Updated at

2021-07-15 17:06:13 UTC

NP-MRD ID

NP0010480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Validamycin H

Provided By

NPAtlas

Description

Validamycin H belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Validamycin H is found in Streptomyces hygroscopicus and Streptomyces hygroscopicus subsp. limoneus. Validamycin H was first documented in 1990 (PMID: 2211355). Based on a literature review very few articles have been published on Validamycin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 90 93  0  0  0  0            999 V2000
   -7.2083   -2.6389   -1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -1.3640   -1.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7017   -0.3079   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -0.6090   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    0.3377   -1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8489    0.2260    0.0939 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2855   -1.0071    0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0781   -1.4719   -0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875   -1.4442    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3981   -1.7730    0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2723   -3.0444   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.0797    1.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408    0.2114    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.4392    1.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.4573    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.2598    1.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4823   -0.1757    1.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968   -0.9414    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.5935   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -0.3090   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.0216   -2.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1392   -0.7040   -3.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2174   -0.2738   -4.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.0913   -1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0066    1.1054   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -1.2967   -1.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4571   -2.3558   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.7466   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0659   -2.0036    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.1340    2.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4468    3.4749    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.0683    3.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8550    0.7867    3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.4471    2.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0756    3.7341    2.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.2109    2.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3598   -0.9152    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -0.9195    2.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1423   -2.2233    2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    1.7773   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7775    2.1389   -2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748    1.9442   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5339    1.5783    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.1060   -1.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8012    1.5409   -3.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -3.2677   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582   -1.2786   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -1.2465   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.6747   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.0815   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.6156    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.7957    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.5103   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -0.7641   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.2369    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.0050   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.8497    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.5922    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.7167    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.8552    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.6081    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.6539    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.1414    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    0.2826    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181    1.1120   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -0.3361   -4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -1.7977   -3.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.1397   -5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -0.1689   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.8807   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -1.0163   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457   -2.3737   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -2.6802   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -2.8968    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.8331    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    3.5186    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    2.7458    4.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.7503    4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.4360    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.8198    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.7987    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.3007    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.4721    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -2.7356    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    2.4714   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    3.1258   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    3.0394   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    1.0011    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.2734   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    1.6799   -3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44  3  1  0  0  0  0
 38  7  1  0  0  0  0
 34 14  1  0  0  0  0
 28 19  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  0  0  0  0
  7 52  1  1  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 14 60  1  6  0  0  0
 16 61  1  6  0  0  0
 17 62  1  0  0  0  0
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 19 64  1  1  0  0  0
 21 65  1  6  0  0  0
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 28 73  1  6  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
 32 77  1  1  0  0  0
 33 78  1  0  0  0  0
 34 79  1  1  0  0  0
 35 80  1  0  0  0  0
 36 81  1  1  0  0  0
 37 82  1  0  0  0  0
 38 83  1  1  0  0  0
 39 84  1  0  0  0  0
 40 85  1  1  0  0  0
 41 86  1  0  0  0  0
 42 87  1  1  0  0  0
 43 88  1  0  0  0  0
 44 89  1  1  0  0  0
 45 90  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -7.2083   -2.6389   -1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -1.3640   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017   -0.3079   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -0.6090   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    0.3377   -1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8489    0.2260    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -1.0071    0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0781   -1.4719   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.4442    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3981   -1.7730    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -3.0444   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.0797    1.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408    0.2114    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.4392    1.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.4573    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.2598    1.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4823   -0.1757    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.9414    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.5935   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -0.3090   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.0216   -2.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1392   -0.7040   -3.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.2738   -4.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.0913   -1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0066    1.1054   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -1.2967   -1.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4571   -2.3558   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.7466   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0659   -2.0036    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.1340    2.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4468    3.4749    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.0683    3.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8550    0.7867    3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.4471    2.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0756    3.7341    2.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.2109    2.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3598   -0.9152    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -0.9195    2.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1423   -2.2233    2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7775    2.1389   -2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748    1.9442   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5339    1.5783    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.1060   -1.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8012    1.5409   -3.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -3.2677   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582   -1.2786   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -1.2465   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.6747   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.0815   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.6156    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.7957    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.5103   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -0.7641   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.2369    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.0050   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.8497    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3391    0.7167    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121323D          

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M  END
> <DATABASE_ID>
NP0010480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@@]2([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO18/c28-3-7-1-9(14(32)18(36)13(7)31)27-10-2-8(4-29)24(21(39)15(10)33)45-26-23(41)20(38)17(35)12(44-26)6-42-25-22(40)19(37)16(34)11(5-30)43-25/h1,8-41H,2-6H2/t8-,9-,10-,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25+,26-/m0/s1

> <INCHI_KEY>
FSQHOQRBXQDUST-ZONXBLJWSA-N

> <FORMULA>
C26H45NO18

> <MOLECULAR_WEIGHT>
659.635

> <EXACT_MASS>
659.263663613

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.68522597699531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R,4S,6S)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-8.703096026666667

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.377556567413105

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884402289344367

> <JCHEM_PKA_STRONGEST_BASIC>
7.41069170590257

> <JCHEM_POLAR_SURFACE_AREA>
332.16999999999996

> <JCHEM_REFRACTIVITY>
142.8842

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R,4S,6S)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -7.2083   -2.6389   -1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -1.3640   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017   -0.3079   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -0.6090   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    0.3377   -1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8489    0.2260    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -1.0071    0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0781   -1.4719   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.4442    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3981   -1.7730    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -3.0444   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.0797    1.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408    0.2114    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.4392    1.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.4573    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.2598    1.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4823   -0.1757    1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.9414    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.5935   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -0.3090   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.0216   -2.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1392   -0.7040   -3.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.2738   -4.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.0913   -1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0066    1.1054   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -1.2967   -1.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4571   -2.3558   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.7466   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0659   -2.0036    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.1340    2.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4468    3.4749    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.0683    3.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8550    0.7867    3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.4471    2.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0756    3.7341    2.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.2109    2.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3598   -0.9152    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -0.9195    2.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1423   -2.2233    2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    1.7773   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7775    2.1389   -2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748    1.9442   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5339    1.5783    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.1060   -1.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8012    1.5409   -3.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -3.2677   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582   -1.2786   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -1.2465   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.6747   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.0815   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.6156    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.7957    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.5103   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -0.7641   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.2369    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.0050   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.8497    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.5922    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.7167    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.8552    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.6081    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.6539    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.1414    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    0.2826    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181    1.1120   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -0.3361   -4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -1.7977   -3.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.1397   -5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -0.1689   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.8807   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -1.0163   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457   -2.3737   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -2.6802   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -2.8968    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.8331    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    3.5186    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    2.7458    4.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.7503    4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.4360    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    3.8198    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.7987    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.3007    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.4721    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -2.7356    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    2.4714   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    3.1258   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    3.0394   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    1.0011    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.2734   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    1.6799   -3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 34 14  1  0
 28 19  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  7 52  1  1
  8 53  1  0
  8 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  6
 14 60  1  6
 16 61  1  6
 17 62  1  0
 17 63  1  0
 19 64  1  1
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  6
 29 74  1  0
 30 75  1  1
 31 76  1  0
 32 77  1  1
 33 78  1  0
 34 79  1  1
 35 80  1  0
 36 81  1  1
 37 82  1  0
 38 83  1  1
 39 84  1  0
 40 85  1  1
 41 86  1  0
 42 87  1  1
 43 88  1  0
 44 89  1  1
 45 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0      -7.208  -2.639  -1.693  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.706  -1.364  -1.915  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.702  -0.308  -1.752  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.465  -0.609  -1.426  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.345   0.338  -1.225  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.849   0.226   0.094  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.285  -1.007   0.513  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.078  -1.472  -0.212  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.888  -1.444   0.742  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.398  -1.773   0.037  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.272  -3.044  -0.508  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.913  -0.080   1.379  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.341   0.211   1.860  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.835   1.439   1.481  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.961   1.457   0.719  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.125   1.260   1.419  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.482  -0.176   1.682  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.697  -0.941   0.564  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.725  -0.594  -0.253  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.259  -0.309  -1.534  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.269   0.022  -2.410  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.139  -0.704  -3.751  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.217  -0.274  -4.530  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.652  -0.091  -1.862  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.007   1.105  -1.240  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.916  -1.297  -1.025  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.457  -2.356  -1.774  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.711  -1.747  -0.269  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.066  -2.004   1.048  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.282   2.134   2.615  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.447   3.475   2.212  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.046   2.068   3.483  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.855   0.787   3.990  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.863   2.447   2.603  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.076   3.734   2.154  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.938  -0.211   2.514  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.360  -0.915   3.545  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.140  -0.920   2.016  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.142  -2.223   2.510  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.828   1.777  -1.402  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.777   2.139  -2.769  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.275   1.944  -0.991  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.534   1.578   0.309  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.083   1.106  -1.959  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.801   1.541  -3.273  0.00  0.00           O+0
HETATM   46  H   UNK     0      -7.903  -3.268  -1.368  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.158  -1.279  -2.929  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.576  -1.246  -1.205  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.229  -1.675  -1.290  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.605   0.082  -2.014  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.479   0.616   0.821  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.083  -1.796   0.358  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.166  -2.510  -0.551  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.821  -0.764  -1.027  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.057  -2.237   1.510  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.648  -1.005  -0.716  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.173  -1.850   0.838  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.340  -3.592   0.024  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.339   0.717   0.738  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.008   1.855   0.803  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.940   1.608   0.680  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.778  -0.654   2.400  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.472  -0.141   2.230  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.287   0.283   0.112  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.118   1.112  -2.666  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.218  -0.336  -4.231  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.166  -1.798  -3.644  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.974  -0.140  -5.475  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.336  -0.169  -2.756  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.697   0.881  -0.559  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.738  -1.016  -0.302  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.446  -2.374  -1.735  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.253  -2.680  -0.668  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.502  -2.897   1.159  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.128   1.833   3.271  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.403   3.519   1.224  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.123   2.746   4.361  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.999   0.750   4.979  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.017   2.436   3.236  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.971   3.820   1.159  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.264   0.799   2.851  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.513  -1.301   3.238  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.097  -0.472   2.388  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.768  -2.736   1.926  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.204   2.471  -0.810  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.918   3.126  -2.767  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.490   3.039  -1.157  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.344   1.001   0.418  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.174   1.273  -1.825  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.611   1.680  -3.803  0.00  0.00           H+0
CONECT    1    2   46                                                       
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   44                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   40   50                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8   38   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   12   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   58                                                       
CONECT   12    9   13   36   59                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   34   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   30   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   64                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   68                                                       
CONECT   24   21   25   26   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   27   28   71                                             
CONECT   27   26   72                                                       
CONECT   28   26   29   19   73                                             
CONECT   29   28   74                                                       
CONECT   30   16   31   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   30   33   34   77                                             
CONECT   33   32   78                                                       
CONECT   34   32   35   14   79                                             
CONECT   35   34   80                                                       
CONECT   36   12   37   38   81                                             
CONECT   37   36   82                                                       
CONECT   38   36   39    7   83                                             
CONECT   39   38   84                                                       
CONECT   40    5   41   42   85                                             
CONECT   41   40   86                                                       
CONECT   42   40   43   44   87                                             
CONECT   43   42   88                                                       
CONECT   44   42   45    3   89                                             
CONECT   45   44   90                                                       
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6''-O-beta-Glucopyranosylvalidamycin a	MeSH

Chemical Formula

C₂₆H₄₅NO₁₈

Average Mass

659.6350 Da

Monoisotopic Mass

659.26366 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R,4S,6S)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1C[C@H](N[C@H]2C=C(CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H45NO18/c28-3-7-1-9(14(32)18(36)13(7)31)27-10-2-8(4-29)24(21(39)15(10)33)45-26-23(41)20(38)17(35)12(44-26)6-42-25-22(40)19(37)16(34)11(5-30)43-25/h1,8-41H,2-6H2/t8-,9-,10-,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25+,26-/m0/s1

InChI Key

FSQHOQRBXQDUST-ZONXBLJWSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces hygroscopicus subsp. limoneus	NPAtlas	2211355

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Aminocyclitol or derivatives
Cyclohexylamine
Cyclohexanol
Oxane
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-3	ALOGPS
logP	-8.7	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	332.17 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.88 m³·mol⁻¹	ChemAxon
Polarizability	64.69 Å³	ChemAxon
Number of Rings	4	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

NPA020690

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017025

Chemspider ID

78442928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asano N, Kameda Y, Matsui K, Horii S, Fukase H: Validamycin H, a new pseudo-tetrasaccharide antibiotic. J Antibiot (Tokyo). 1990 Aug;43(8):1039-41. doi: 10.7164/antibiotics.43.1039. [PubMed:2211355 ]

Showing NP-Card for Validamycin H (NP0010480)

MOL for NP0010480 (Validamycin H)

3D MOL for NP0010480 (Validamycin H)

3D SDF for NP0010480 (Validamycin H)

3D-SDF for NP0010480 (Validamycin H)

PDB for NP0010480 (Validamycin H)

3D PDB for NP0010480 (Validamycin H)

SMILES for NP0010480 (Validamycin H)

INCHI for NP0010480 (Validamycin H)

Structure for NP0010480 (Validamycin H)

3D Structure for NP0010480 (Validamycin H)