NP-MRD: Showing NP-Card for N-propionyl-desacetyl-mycothiol-bimane (NP0007851)

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Record Information

Version

2.0

Created at

2020-12-09 05:25:30 UTC

Updated at

2021-07-15 16:58:44 UTC

NP-MRD ID

NP0007851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-propionyl-desacetyl-mycothiol-bimane

Provided By

NPAtlas

Description

(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxypropylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-propionyl-desacetyl-mycothiol-bimane is found in Salinispora. Based on a literature review very few articles have been published on (2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxypropylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 89 92  0  0  0  0            999 V2000
    1.9693   -6.0294   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -4.5500   -2.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5667   -3.7418   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -4.3481   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.3300   -1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.6071    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0768   -0.7586    0.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4588   -1.7166    1.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -2.2350    0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5697   -1.2374   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.5855   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -2.9006   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163   -0.5347   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.4540   -2.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.4301   -0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.6707   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    2.3949   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    2.0878    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    3.3799    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.0129    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.0154    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.0077   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.8294   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2761   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.3678    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.0893   -0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5908    1.5782    0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8576    1.0329    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5500    1.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5484   -0.9280    1.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7571   -1.3240    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   -1.3681    2.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8964   -2.7460    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.7084    1.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0454   -0.6625    2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.7189    1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3625    0.7091   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.3193    2.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7619    1.3652    3.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    2.9691    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    3.1862   -0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8988    4.6039   -0.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8816    5.5433   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.8309   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796    3.8673   -2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.2679   -1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3900    1.7419   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.6456   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -6.2947   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -6.1946   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -4.3608   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -4.2565   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.8622   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -2.3669    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.0043    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.1665    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -3.1128    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.7280   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -3.0290   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -2.9890   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -3.7301   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    4.1152    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    3.2693    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    3.7014    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1740    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.1640    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.9394    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7544    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.4283   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.4901    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.7176    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -1.5264    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -2.3123    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -1.1820    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -3.2129    3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.3373    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957   -0.0206    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282    1.3421    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    1.5437   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    2.3574    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    2.1231    3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795    2.5238   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    4.7675   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    4.7732   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    5.0846   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.0000   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.7707   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    3.0183   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    2.3963   -3.0768 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
  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 27 40  1  0  0  0  0
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 22 10  1  0  0  0  0
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 22 15  1  0  0  0  0
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  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
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 47 89  1  0  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.9693   -6.0294   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -4.5500   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -3.7418   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -4.3481   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.3300   -1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.6071    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0768   -0.7586    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -1.7166    1.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -2.2350    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -1.2374   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.5855   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -2.9006   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163   -0.5347   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.4540   -2.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.4301   -0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.6707   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    2.3949   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    2.0878    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    3.3799    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.0129    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.0154    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.0077   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.8294   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2761   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.3678    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.0893   -0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5908    1.5782    0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8576    1.0329    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5500    1.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5484   -0.9280    1.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7571   -1.3240    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   -1.3681    2.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8964   -2.7460    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.7084    1.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0454   -0.6625    2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.7189    1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3625    0.7091   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.3193    2.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7619    1.3652    3.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    2.9691    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    3.1862   -0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8988    4.6039   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    5.5433   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.8309   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796    3.8673   -2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.2679   -1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3900    1.7419   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.6456   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -6.2947   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -6.1946   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -4.3608   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -4.2565   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.8622   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119533D          

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M  END
> <DATABASE_ID>
NP0007851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])C2=C(C(=O)N3N2C(=C(C3=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14-,16+,17+,18+,19-,20-,21+,22+,23+,24-,28-/m0/s1

> <INCHI_KEY>
YKMLZEKJURNUPR-MRMQBAFOSA-N

> <FORMULA>
C28H42N4O14S

> <MOLECULAR_WEIGHT>
690.72

> <EXACT_MASS>
690.241823222

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19720985465808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-propanamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-5.4139429706666675

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.27888754749764

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644859108930056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6340439803492837

> <JCHEM_POLAR_SURFACE_AREA>
279.11999999999995

> <JCHEM_REFRACTIVITY>
161.28260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-propanamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.9693   -6.0294   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -4.5500   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -3.7418   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -4.3481   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.3300   -1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.6071    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0768   -0.7586    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -1.7166    1.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -2.2350    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -1.2374   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.5855   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -2.9006   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163   -0.5347   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.4540   -2.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.4301   -0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.6707   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    2.3949   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    2.0878    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    3.3799    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.0129    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.0154    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.0077   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.8294   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2761   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.3678    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    1.0893   -0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5908    1.5782    0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8576    1.0329    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5500    1.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5484   -0.9280    1.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7571   -1.3240    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739   -1.3681    2.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8964   -2.7460    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.7084    1.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0454   -0.6625    2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.7189    1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3625    0.7091   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.3193    2.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7619    1.3652    3.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    2.9691    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    3.1862   -0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8988    4.6039   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    5.5433   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.8309   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796    3.8673   -2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.2679   -1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3900    1.7419   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.6456   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -6.2947   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -6.1946   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -4.3608   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -4.2565   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.8622   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -2.3669    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.0043    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.1665    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -3.1128    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -2.7280   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -3.0290   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -2.9890   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -3.7301   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    4.1152    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    3.2693    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    3.7014    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1740    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.1640    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.9394    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7544    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.4283   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.4901    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.7176    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -1.5264    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -2.3123    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -1.1820    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -3.2129    3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.3373    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957   -0.0206    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282    1.3421    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    1.5437   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    2.3574    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729    2.1231    3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795    2.5238   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    4.7675   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    4.7732   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    5.0846   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.0000   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.7707   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    3.0183   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    2.3963   -3.0768 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
  3  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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 22 10  1  0
 46 26  1  0
 22 15  1  0
 38 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  1
 29 71  1  1
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  6
 37 79  1  0
 38 80  1  6
 39 81  1  0
 41 82  1  1
 42 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  6
 45 87  1  0
 46 88  1  1
 47 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.969  -6.029  -1.927  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.115  -4.550  -2.254  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.567  -3.742  -1.138  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.984  -4.348  -0.202  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.660  -2.330  -1.063  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.109  -1.607   0.032  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.077  -0.759   0.738  0.00  0.00           C+0
HETATM    8  S   UNK     0       3.459  -1.717   1.391  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.624  -2.235   0.207  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.570  -1.237  -0.324  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.415  -1.585  -1.416  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.389  -2.901  -2.103  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.216  -0.535  -1.694  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.110  -0.454  -2.606  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.895   0.430  -0.820  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.282   1.671  -0.512  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.163   2.395  -1.050  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.536   2.088   0.551  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.564   3.380   1.281  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.674   1.013   0.861  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.738   1.015   2.003  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.915   0.008  -0.003  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.048  -0.829  -0.520  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.592  -1.276  -1.550  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.509   0.368   0.097  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.627   1.089  -0.454  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.591   1.578   0.562  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.858   1.033   0.501  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.297   0.550   1.728  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.548  -0.928   1.581  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.757  -1.324   0.256  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.774  -1.368   2.363  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.896  -2.746   2.194  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.966  -0.708   1.758  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.045  -0.663   2.666  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.696   0.719   1.335  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.362   0.709  -0.016  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.550   1.319   2.089  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.762   1.365   3.463  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.746   2.969   0.392  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.392   3.186  -0.824  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.899   4.604  -0.941  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.882   5.543  -0.860  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.427   2.831  -1.928  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.080   3.867  -2.751  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.131   2.268  -1.321  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.390   1.742  -2.353  0.00  0.00           O+0
HETATM   48  H   UNK     0       2.063  -6.646  -2.828  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.733  -6.295  -1.172  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.969  -6.195  -1.472  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.457  -4.361  -3.141  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.152  -4.256  -2.464  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.159  -1.862  -1.862  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.720  -2.367   0.772  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.548   0.004   0.041  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.640  -0.167   1.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.280  -3.113   0.580  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.149  -2.728  -0.699  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.491  -3.029  -2.715  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.282  -2.989  -2.744  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.400  -3.730  -1.367  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.089   4.115   0.645  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.181   3.269   2.205  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.564   3.701   1.600  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.878   0.174   2.708  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.692   1.164   1.766  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.007   1.939   2.642  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.052   0.754   0.956  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.130   0.428  -1.190  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.202   1.490   1.615  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.518   0.718   2.498  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.652  -1.526   1.925  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.712  -2.312   0.249  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.667  -1.182   3.451  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.012  -3.213   3.053  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.327  -1.337   0.916  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.696  -0.021   2.249  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.628   1.342   1.423  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.664   1.544  -0.486  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.406   2.357   1.729  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.373   2.123   3.622  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.279   2.524  -0.933  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.429   4.768  -1.901  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.635   4.773  -0.130  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.058   5.085  -0.576  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.820   2.000  -2.558  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.511   3.771  -3.614  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.613   3.018  -0.716  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.275   2.396  -3.077  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53                                                  
CONECT    6    5    7   23   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   22                                                  
CONECT   21   20   65   66   67                                             
CONECT   22   20   10   15                                                  
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   68                                                  
CONECT   26   25   27   46   69                                             
CONECT   27   26   28   40   70                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   38   71                                             
CONECT   30   29   31   32   72                                             
CONECT   31   30   73                                                       
CONECT   32   30   33   34   74                                             
CONECT   33   32   75                                                       
CONECT   34   32   35   36   76                                             
CONECT   35   34   77                                                       
CONECT   36   34   37   38   78                                             
CONECT   37   36   79                                                       
CONECT   38   36   39   29   80                                             
CONECT   39   38   81                                                       
CONECT   40   27   41                                                       
CONECT   41   40   42   44   82                                             
CONECT   42   41   43   83   84                                             
CONECT   43   42   85                                                       
CONECT   44   41   45   46   86                                             
CONECT   45   44   87                                                       
CONECT   46   44   47   26   88                                             
CONECT   47   46   89                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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    5.5635    3.7014    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1740    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.1640    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6 23  1  0
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 46 47  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
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 19 62  1  0
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 19 64  1  0
 21 65  1  0
 21 66  1  0
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 25 68  1  0
 26 69  1  6
 27 70  1  1
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 42 84  1  0
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 44 86  1  6
 45 87  1  0
 46 88  1  1
 47 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxypropylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidate	Generator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxypropylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidate	Generator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxypropylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidic acid	Generator

Chemical Formula

C₂₈H₄₂N₄O₁₄S

Average Mass

690.7200 Da

Monoisotopic Mass

690.24182 Da

IUPAC Name

(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-propanamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

Traditional Name

(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-propanamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

CAS Registry Number

Not Available

SMILES

CCC(=O)N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14?,16?,17?,18?,19?,20?,21?,22?,23?,24?,28?/m0/s1

InChI Key

YKMLZEKJURNUPR-MRMQBAFOSA-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
Salinispora	NPAtlas	18629474

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
O-glycosyl compound
Glycosyl compound
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrazolopyrazole
Cyclohexanol
Cyclitol or derivatives
Oxane
Monosaccharide
Pyrazolinone
Heteroaromatic compound
Azole
Cyclic alcohol
Vinylogous amide
Pyrazole
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1.2	ALOGPS
logP	-5.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	279.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.28 m³·mol⁻¹	ChemAxon
Polarizability	68.2 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

NPA006237

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584838

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-propionyl-desacetyl-mycothiol-bimane (NP0007851)

MOL for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

3D MOL for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

3D SDF for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

3D-SDF for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

PDB for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

3D PDB for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

SMILES for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

INCHI for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

Structure for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)

3D Structure for NP0007851 (N-propionyl-desacetyl-mycothiol-bimane)