NP-MRD: Showing NP-Card for (2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid (NP0254478)

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Record Information

Version

2.0

Created at

2022-09-07 18:39:02 UTC

Updated at

2022-09-07 18:39:02 UTC

NP-MRD ID

NP0254478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid

Description

Tetrahydromethanopterin belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. (2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid is found in Methanothermobacter thermautotrophicus. (2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid was first documented in 2021 (PMID: 34332439). Based on a literature review a small amount of articles have been published on tetrahydromethanopterin (PMID: 36075991) (PMID: 34244610) (PMID: 34215592) (PMID: 34145392).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220392D          

 53 56  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1788   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993   -2.2389    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0855   -3.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553   -1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9758   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3114   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1318   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4674    0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6168   -1.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6704   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0060    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499   -0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  2  0  0  0  0
 17 53  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
  -15.2266   -0.7902   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6094   -0.1962   -0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3300   -0.2530   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7484   -1.0351   -1.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4432   -1.1310   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8925   -1.9468   -3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6062   -0.3731   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2051    0.4284   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5542    0.4955   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398    1.2137    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0397    0.6553    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2631   -0.5428    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245    0.1942   -0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6306    1.3809   -1.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6974    2.3619   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    2.0480   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    1.4028    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    1.8831    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.2959    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    0.2302    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.3942    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.4514    1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    1.7491    1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.0167    1.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5869   -0.0519    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.2242    0.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9967   -1.0682   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -1.8421    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.2139    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -0.9731   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1727   -1.5117   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.6754    0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3409   -0.4560   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    0.3966    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896    0.8019   -0.7180 P   0  0  2  0  0  5  0  0  0  0  0  0
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    9.7998    0.1154   -2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569    0.4388    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909   -0.8632    0.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7870   -0.8726   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999   -0.1148   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4487   -0.1143   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9277    0.3912   -2.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3656   -0.7101   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1558   -1.6081    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4883   -2.7944    1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391   -0.9656    2.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    0.6788    0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2814    0.8414    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    0.5343   -0.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2736    0.8829   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.2472   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.3239   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -0.4004   -1.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2497   -2.8735   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6694    2.1475    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2239   -0.2049    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2947   -0.9353    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236   -1.3421    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544   -0.5305   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765    1.0124   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    2.9772   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    1.8510   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    3.0658   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    3.0054    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.7249    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.7129    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.4429    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.2914    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.5137   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    1.8457    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.8922    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.2749    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.9855    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.9364   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -2.9182    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.8980    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.2851   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.1494    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -0.0599   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789   -1.4398   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411    0.7386   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -1.3742   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3474   -0.3624    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312   -1.9185   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4531   -0.5997   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    0.9126   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8488   -0.0816   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    0.0134    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    1.4814   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.0539    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.1326    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.4717   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -1.0876   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895   -0.0743   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7831   -0.8659   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
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 28 29  1  0
 29 30  1  0
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 32 33  1  0
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 35 34  1  1
 35 37  1  0
 35 36  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 42 43  2  0
 39 45  1  0
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 45 46  2  0
 32 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  2  0
 14 13  1  0
 13 54  1  0
 54  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  8  9  1  0
  9  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 53 17  1  0
 11 13  1  0
 50 30  1  0
  5  7  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  6
 16 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  6
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
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 28 78  1  0
 28 79  1  0
 30 80  1  6
 32 81  1  1
 33 82  1  0
 33 83  1  0
 37 84  1  0
 39 85  1  6
 40 86  1  0
 40 87  1  0
 41 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  1
 51 95  1  0
 52 96  1  0
 53 97  1  0
 13 62  1  1
 54 98  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 12 60  1  0
 12 61  1  0
  9 56  1  0
  2  1  1  0
  6 55  1  0
M  END


  Mrv1652309072220392D          

 53 56  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1788   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993   -2.2389    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0855   -3.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553   -1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9758   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3114   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1318   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4674    0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6168   -1.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6704   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0060    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499   -0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  2  0  0  0  0
 17 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](NC1=CC=C(C[C@@H](O)[C@@H](O)[C@@H](O)COC2OC(COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)C2O)C=C1)[C@@H]1NC2=C(N[C@H]1C)NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16-,17+,18+,19?,21+,23-,24?,25?,29?/m1/s1

> <INCHI_KEY>
SCBIBGUJSMHIAI-MQLZEDRSSA-N

> <FORMULA>
C30H45N6O16P

> <MOLECULAR_WEIGHT>
776.69

> <EXACT_MASS>
776.262966391

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.99088549632314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3,4-dihydroxy-5-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)pentanedioic acid

> <JCHEM_LOGP>
-4.807384565621917

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.958950937756606

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6577591293223124

> <JCHEM_PKA_STRONGEST_BASIC>
5.91306274010456

> <JCHEM_POLAR_SURFACE_AREA>
354.5300000000001

> <JCHEM_REFRACTIVITY>
198.52800000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3,4-dihydroxy-5-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.412  -4.764   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      22.443  -5.908   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.974  -5.747   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.600  -4.340   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      26.132  -4.179   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      26.293  -5.711   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      25.971  -2.648   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.664  -4.018   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.290  -2.611   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.822  -2.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.448  -1.044   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.979  -0.883   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      32.606   0.524   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      32.885  -2.129   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      27.385  -1.366   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      28.011   0.041   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      25.853  -1.527   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.673  -7.242   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.299  -8.649   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.166  -6.922   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.022  -7.952   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   50                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   48                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   32   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   30   51                                                  
CONECT   51   50                                                            
CONECT   52   20   53                                                       
CONECT   53   52   17                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅N₆O₁₆P

Average Mass

776.6900 Da

Monoisotopic Mass

776.26297 Da

IUPAC Name

(2S)-2-({[(3,4-dihydroxy-5-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)pentanedioic acid

Traditional Name

(2S)-2-{[(3,4-dihydroxy-5-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](NC1=CC=C(C[C@@H](O)[C@@H](O)[C@@H](O)COC2OC(COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)C2O)C=C1)[C@@H]1NC2=C(N[C@H]1C)NC(=N)N=C2O

InChI Identifier

InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16-,17+,18+,19?,21+,23-,24?,25?,29?/m1/s1

InChI Key

SCBIBGUJSMHIAI-MQLZEDRSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Methanothermobacter thermautotrophicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Pterin
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Pteridine
Phenylalkylamine
Aniline or substituted anilines
Dialkyl phosphate
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidone
Fatty acyl
Imidolactam
Benzenoid
Alkyl phosphate
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Lactam
Polyol
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Acetal
Primary amine
Carbonyl group
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Amine
Hydrocarbon derivative
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	-4.8	ChemAxon
pKa (Strongest Acidic)	1.66	ChemAxon
pKa (Strongest Basic)	5.91	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	198.53 m³·mol⁻¹	ChemAxon
Polarizability	73.99 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetrahydromethanopterin

METLIN ID

Not Available

PubChem Compound

139585581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ngetich DK, Bett RC, Gachuiri CK, Kibegwa FM: Diversity of gut methanogens and functional enzymes associated with methane metabolism in smallholder dairy cattle. Arch Microbiol. 2022 Sep 8;204(10):608. doi: 10.1007/s00203-022-03187-z. [PubMed:36075991 ]
Gao M, Song J, Wang Y, Zhang S, Sheng C, Shang Z, Yang G, Wang X, Feng Y: Dynamic interaction mechanism of environment, microorganisms, and functions in anaerobic digestion of food waste with magnetic powder supplement. Bioresour Technol. 2021 Nov;340:125656. doi: 10.1016/j.biortech.2021.125656. Epub 2021 Jul 26. [PubMed:34332439 ]
He R, Wang J, Pohlman JW, Jia Z, Chu YX, Wooller MJ, Leigh MB: Metabolic flexibility of aerobic methanotrophs under anoxic conditions in Arctic lake sediments. ISME J. 2022 Jan;16(1):78-90. doi: 10.1038/s41396-021-01049-y. Epub 2021 Jul 9. [PubMed:34244610 ]
Wang Y, Wegener G, Williams TA, Xie R, Hou J, Tian C, Zhang Y, Wang F, Xiao X: A methylotrophic origin of methanogenesis and early divergence of anaerobic multicarbon alkane metabolism. Sci Adv. 2021 Jul 2;7(27):eabj1453. doi: 10.1126/sciadv.abj1453. Print 2021 Jul. [PubMed:34215592 ]
Kurth JM, Nobu MK, Tamaki H, de Jonge N, Berger S, Jetten MSM, Yamamoto K, Mayumi D, Sakata S, Bai L, Cheng L, Nielsen JL, Kamagata Y, Wagner T, Welte CU: Methanogenic archaea use a bacteria-like methyltransferase system to demethoxylate aromatic compounds. ISME J. 2021 Dec;15(12):3549-3565. doi: 10.1038/s41396-021-01025-6. Epub 2021 Jun 18. [PubMed:34145392 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid (NP0254478)

MOL for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D MOL for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D SDF for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D-SDF for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

PDB for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D PDB for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

SMILES for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

INCHI for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

Structure for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D Structure for NP0254478 ((2s)-2-{[(3,4-dihydroxy-5-{[(2s,3r,4r)-2,3,4-trihydroxy-5-(4-{[(1r)-1-[(6s,7s)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)