NP-MRD: Showing NP-Card for Nostocyclopeptide A2 (NP0003598)

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Record Information

Version

2.0

Created at

2020-12-09 00:48:14 UTC

Updated at

2021-07-15 16:46:51 UTC

NP-MRD ID

NP0003598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostocyclopeptide A2

Provided By

NPAtlas

Description

Nostocyclopeptide A2 is found in Nostoc.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

111114  0  0  0  0            999 V2000
    6.9599   -2.6248    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -1.5445    0.7045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9609   -1.3782   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7883   -0.9759   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.3665   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5089    0.9396   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    2.1821   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    2.9579   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    2.6941   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8168    3.5909    1.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7301    4.7428    0.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8683    5.5801    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    6.7395    2.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.2333    3.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    3.3901   -1.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.7694   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    3.6245   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    4.3005   -0.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6853    3.3841    0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    2.2086    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.2468    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    2.0258   -0.8389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995    2.1612   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7557    3.5387    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    4.6424   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    5.8959    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    6.0474    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    7.3149    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    4.9814    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    3.7317    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    1.2181   -1.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.1023   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8193   -1.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8550   -0.7628   -2.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8331   -1.7289   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.4232   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -2.3332   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734   -3.6258   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253   -3.9418   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -3.0289   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.1855   -0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.2911    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.0995    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -3.5234   -0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9075   -4.8046    0.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5093   -5.7983   -0.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7146   -6.9237    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -5.0386   -1.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3078   -3.8307   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -3.1609   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.6646   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -2.8863    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4521   -3.7095    1.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3695   -5.0353    1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -1.4902    1.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6738    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -0.0965    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   -2.6183    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -2.5238   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -3.6037    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.6520    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.8701    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.3900   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -0.5737   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -1.8761   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -0.2519   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -0.3774   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.8989    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    1.8746    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    2.9400    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    3.9074    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    5.4229    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    4.3847    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    6.7026    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    7.6340    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    3.6599   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    4.7973   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    5.1911    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    3.6243    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    3.0801   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    1.5136    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    2.2538   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    4.5615   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    6.7295   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    7.4669    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    5.1376    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.9223    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -0.2014   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.8175   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.2526   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -1.0974   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.4403   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -2.0893    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708   -4.3552   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -4.9217   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -3.3007   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -0.6235    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.6266   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -4.9176    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.8538    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -6.1561   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -6.8692    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -6.8722   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -7.8827   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -5.5718   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.5973   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -3.2916    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -3.3450    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -3.6291    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -5.1947    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.0416    1.3553 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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 41  1  0  0  0  0
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 30 24  1  0  0  0  0
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  1 58  1  0  0  0  0
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  4 66  1  0  0  0  0
  5 67  1  6  0  0  0
  6 68  1  0  0  0  0
  9 69  1  1  0  0  0
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 11 72  1  0  0  0  0
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 47102  1  0  0  0  0
 47103  1  0  0  0  0
 47104  1  0  0  0  0
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 52107  1  6  0  0  0
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 54110  1  0  0  0  0
 55111  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    6.9599   -2.6248    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -1.5445    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -1.3782   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7883   -0.9759   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.3665   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5089    0.9396   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    2.1821   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    2.9579   -1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    2.6941   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8168    3.5909    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    4.7428    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    5.5801    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    6.7395    2.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.2333    3.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    3.3901   -1.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.7694   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    3.6245   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    4.3005   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    3.3841    0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    2.2086    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.2468    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    2.0258   -0.8389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995    2.1612   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    3.5387    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    4.6424   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    5.8959    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    6.0474    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    7.3149    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    4.9814    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    3.7317    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    1.2181   -1.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.1023   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

111114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1

> <INCHI_KEY>
OYHPNVXZUBWKJE-NDJHOONXSA-N

> <FORMULA>
C40H54N8O9

> <MOLECULAR_WEIGHT>
790.919

> <EXACT_MASS>
790.401375351

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.27386124634398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
-0.8916229303333326

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.63413682569258

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49989823045534

> <JCHEM_PKA_STRONGEST_BASIC>
3.7045790251190205

> <JCHEM_POLAR_SURFACE_AREA>
261.71999999999997

> <JCHEM_REFRACTIVITY>
207.02990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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   -0.7146   -6.9237    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -5.0386   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -3.8307   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -3.1609   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.6646   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -2.8863    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4521   -3.7095    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -5.0353    1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -1.4902    1.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6738    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -0.0965    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   -2.6183    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -2.5238   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -3.6037    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.6520    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.8701    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2591   -1.8761   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7310   -0.2014   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.8175   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.2526   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -1.0974   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.4403   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -2.0893    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708   -4.3552   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -4.9217   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -3.3007   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -0.6235    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.6266   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -4.9176    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.8538    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -6.1561   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -6.8692    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -6.8722   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -7.8827   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -5.5718   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.5973   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -3.2916    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -3.3450    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -3.6291    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -5.1947    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.0416    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  2  0
 56  5  1  0
 30 24  1  0
 40 35  1  0
 49 44  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  6
  4 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  6
  6 68  1  0
  9 69  1  1
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 15 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 22 80  1  6
 23 81  1  0
 23 82  1  0
 25 83  1  0
 26 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  6
 34 90  1  0
 34 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 44 98  1  6
 45 99  1  0
 45100  1  0
 46101  1  6
 47102  1  0
 47103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
 52107  1  6
 53108  1  0
 53109  1  0
 54110  1  0
 55111  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       6.960  -2.625   0.414  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.931  -1.545   0.705  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.961  -1.378  -0.412  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.788  -0.976  -1.660  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.869  -0.367  -0.189  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.509   0.940  -0.009  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.953   2.182  -0.371  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.679   2.958  -1.086  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.611   2.694  -0.012  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.817   3.591   1.191  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.730   4.743   0.928  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.868   5.580   2.172  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.696   6.739   2.090  0.00  0.00           N+0
HETATM   14  O   UNK     0       3.269   5.233   3.196  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.049   3.390  -1.130  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.712   3.769  -1.329  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.285   3.624  -2.533  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.229   4.301  -0.344  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.685   3.384   0.655  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.383   2.209   0.409  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.323   1.247   1.256  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.221   2.026  -0.839  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.599   2.161  -0.366  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.756   3.539   0.259  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.123   4.642  -0.475  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.267   5.896   0.102  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.037   6.047   1.439  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.180   7.315   2.035  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.673   4.981   2.197  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.533   3.732   1.605  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.591   1.218  -1.627  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.525   0.102  -2.060  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.524  -0.819  -1.563  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.855  -0.763  -2.281  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.833  -1.729  -1.720  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.687  -1.423  -0.684  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.588  -2.333  -0.183  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.673  -3.626  -0.714  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.825  -3.942  -1.749  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.944  -3.029  -2.229  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.571  -1.186  -0.200  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.890  -2.291   0.438  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.534  -2.099   1.632  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.631  -3.523  -0.220  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.908  -4.805   0.545  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.509  -5.798  -0.546  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.715  -6.924   0.030  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.651  -5.039  -1.526  0.00  0.00           C+0
HETATM   49  N   UNK     0      -0.308  -3.831  -0.718  0.00  0.00           N+0
HETATM   50  C   UNK     0       0.896  -3.161  -0.515  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.393  -2.665  -1.615  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.736  -2.886   0.652  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.452  -3.709   1.884  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.369  -5.035   1.541  0.00  0.00           O+0
HETATM   55  N   UNK     0       1.855  -1.490   1.009  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.993  -0.674   0.969  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.356  -0.097   2.066  0.00  0.00           O+0
HETATM   58  H   UNK     0       7.686  -2.618   1.265  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.426  -2.524  -0.564  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.440  -3.604   0.453  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.494  -0.652   0.957  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.418  -1.870   1.653  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.599  -2.390  -0.685  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.101  -0.574  -2.443  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.259  -1.876  -2.105  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.577  -0.252  -1.386  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.273  -0.377  -1.153  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.479   0.899   0.440  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.914   1.875   0.274  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.324   2.940   1.965  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.877   3.907   1.678  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.345   5.423   0.143  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.771   4.385   0.729  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.630   6.703   1.634  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.370   7.634   2.488  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.725   3.660  -1.916  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.101   4.797  -0.868  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.291   5.191   0.129  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.472   3.624   1.674  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.082   3.080  -1.332  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.985   1.514   0.405  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.294   2.254  -1.243  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.313   4.561  -1.534  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.558   6.729  -0.522  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.022   7.467   3.007  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.499   5.138   3.253  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.243   2.922   2.259  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.731  -0.201  -2.810  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.130  -1.817  -2.005  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.257   0.253  -2.431  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.737  -1.097  -3.365  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.650  -0.440  -0.251  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.256  -2.089   0.632  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.371  -4.355  -0.337  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.859  -4.922  -2.185  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.290  -3.301  -3.042  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.156  -0.624   0.463  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.332  -3.627  -1.124  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.338  -4.918   1.468  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.010  -4.854   0.733  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.434  -6.156  -1.068  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.738  -6.869   1.149  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.369  -6.872  -0.247  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.106  -7.883  -0.344  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.177  -5.572  -1.938  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.336  -4.597  -2.315  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.771  -3.292   0.349  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.664  -3.345   2.531  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.396  -3.629   2.516  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.009  -5.195   0.799  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.951  -1.042   1.355  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4    5   63                                             
CONECT    4    3   64   65   66                                             
CONECT    5    3    6   56   67                                             
CONECT    6    5    7   68                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   74   75                                                  
CONECT   14   12                                                            
CONECT   15    9   16   76                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   77   78                                             
CONECT   19   18   20   79                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31   80                                             
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   83                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   85                                                       
CONECT   29   27   30   86                                                  
CONECT   30   29   24   87                                                  
CONECT   31   22   32                                                       
CONECT   32   31   33   88                                                  
CONECT   33   32   34   41   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   92                                                  
CONECT   37   36   38   93                                                  
CONECT   38   37   39   94                                                  
CONECT   39   38   40   95                                                  
CONECT   40   39   35   96                                                  
CONECT   41   33   42   97                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49   98                                             
CONECT   45   44   46   99  100                                             
CONECT   46   45   47   48  101                                             
CONECT   47   46  102  103  104                                             
CONECT   48   46   49  105  106                                             
CONECT   49   48   50   44                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55  107                                             
CONECT   53   52   54  108  109                                             
CONECT   54   53  110                                                       
CONECT   55   52   56  111                                                  
CONECT   56   55   57    5                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   15                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   52                                                            
CONECT  108   53                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    6.9599   -2.6248    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6S,12R,15S,18S,22S,23AS)-3-benzyl-15-[(2S)-butan-2-yl]-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidate	Generator

Chemical Formula

C₄₀H₅₄N₈O₉

Average Mass

790.9190 Da

Monoisotopic Mass

790.40138 Da

IUPAC Name

3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

Traditional Name

3-[(12R,15S,18S,22S,23aS)-3-benzyl-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)\N=C/[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O

InChI Identifier

InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1

InChI Key

OYHPNVXZUBWKJE-NDJHOONXSA-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
Nostoc	NPAtlas	11170666

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organic nitrogen 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	1.28	ALOGPS
logP	-0.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.03 m³·mol⁻¹	ChemAxon
Polarizability	82.27 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

NPA004801

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8684900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nostocyclopeptide A2 (NP0003598)

MOL for NP0003598 (Nostocyclopeptide A2)

3D MOL for NP0003598 (Nostocyclopeptide A2)

3D SDF for NP0003598 (Nostocyclopeptide A2)

3D-SDF for NP0003598 (Nostocyclopeptide A2)

PDB for NP0003598 (Nostocyclopeptide A2)

3D PDB for NP0003598 (Nostocyclopeptide A2)

SMILES for NP0003598 (Nostocyclopeptide A2)

INCHI for NP0003598 (Nostocyclopeptide A2)

Structure for NP0003598 (Nostocyclopeptide A2)

3D Structure for NP0003598 (Nostocyclopeptide A2)