NP-MRD: Showing NP-Card for Ahpatinin E (NP0019462)

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Record Information

Version

2.0

Created at

2021-01-06 04:58:11 UTC

Updated at

2021-07-15 17:31:02 UTC

NP-MRD ID

NP0019462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ahpatinin E

Provided By

NPAtlas

Description

Ahpatinin E is found in Streptomyces. Ahpatinin E was first documented in 2020 (PMID: 31894333). Based on a literature review very few articles have been published on 3-hydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-N-{1-[(3-hydroxy-5-methoxy-5-oxo-1-phenylpentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-6-methylheptanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

115115  0  0  0  0            999 V2000
  -10.6228    4.8561    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    3.6970    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    3.6823    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176    4.7895   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794    2.4187   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8292    1.2984   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1533    1.3772    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.0579   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5268   -1.0240   -0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1564   -1.1336    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2533   -0.3367    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8636   -0.4322    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.3119    3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2729   -2.1101    3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6673   -2.0070    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -0.5216    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.8922   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -0.8173   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -1.3802    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2409   -2.5984    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.7366   -0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.5046   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.9505    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.9186   -1.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0155   -1.5416   -1.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6092   -1.9696    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.2278   -1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2565    0.8726   -0.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7101    2.2393   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    3.2407   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    2.5946   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -0.3189   -2.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    0.0177   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.4691   -0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.0775   -1.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2671   -0.5563   -0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.0370   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.0734   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.5747    0.9875 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4529    0.1641    1.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321   -0.4245    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   -1.6497    0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    0.2539    1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1890   -0.6724    0.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1440   -1.1734   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5026    0.0322    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.5635    2.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0415   -1.1535    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.8433    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -0.7470   -2.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1354   -0.0609   -4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -2.1948   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4380    5.0013    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1941    4.5896    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    5.7481    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604    2.3846    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405    2.4965   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540    1.5147   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2710    1.2363    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140    0.0159   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2665   -0.6613   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2351   -2.0509   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6529    0.3553    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7400    0.1763    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8250   -1.4011    4.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9184   -2.7842    3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097   -2.6442    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2943   -0.5718    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.6659    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928   -2.2233    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -2.9294    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -3.3907    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -2.2142   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -3.0617   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.5355   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2840   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.9250    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.0609   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.6422    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.9400   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    2.2293   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.0149    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    3.1703    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    4.2855   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.1121   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    2.3666   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    3.7086   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.7254   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.0003   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -1.4298   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -1.6261    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    1.1632    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1057    0.5478    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466    1.1869    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752   -1.5615    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903   -0.4139   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -2.1849   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -1.2263   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1515   -0.1513    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3573    1.1357    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483   -0.3421    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -1.1903    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530   -2.0727    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1513   -1.2756    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -0.4200    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.8516    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    1.3423    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.4628    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.7458   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.3248   -4.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.7583   -4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.8064   -3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -2.4359   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -2.8388   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -2.4466   -3.9706 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
  6  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 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
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 50  1  0  0  0  0
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 15 10  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  5 56  1  0  0  0  0
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  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
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 19 69  1  1  0  0  0
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 51112  1  0  0  0  0
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M  END

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
  -10.6228    4.8561    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    3.6970    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    3.6823    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176    4.7895   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794    2.4187   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8292    1.2984   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1533    1.3772    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.0579   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5268   -1.0240   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564   -1.1336    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2533   -0.3367    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8636   -0.4322    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.3119    3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2729   -2.1101    3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6673   -2.0070    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -0.5216    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.8922   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -0.8173   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -1.3802    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2409   -2.5984    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.7366   -0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.5046   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.9505    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.9186   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107483D          

115115  0  0  0  0            999 V2000
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    5.2049   -2.8388   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -2.4466   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0019462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N5O9/c1-21(2)16-27(41-37(50)35(24(7)8)43-38(51)34(23(5)6)42-31(46)17-22(3)4)29(44)19-32(47)39-25(9)36(49)40-28(30(45)20-33(48)52-10)18-26-14-12-11-13-15-26/h11-15,21-25,27-30,34-35,44-45H,16-20H2,1-10H3,(H,39,47)(H,40,49)(H,41,50)(H,42,46)(H,43,51)/t25-,27-,28+,29+,30+,34+,35+/m1/s1

> <INCHI_KEY>
UIRDINUYOQOXPX-UHFFFAOYSA-N

> <FORMULA>
C38H63N5O9

> <MOLECULAR_WEIGHT>
733.948

> <EXACT_MASS>
733.462578629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.27541321164438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,4S)-3-hydroxy-4-[(2R)-2-[(4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.266481083333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767019650590406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236539175182694

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1556927022195658

> <JCHEM_POLAR_SURFACE_AREA>
212.25999999999996

> <JCHEM_REFRACTIVITY>
195.13370000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,4S)-3-hydroxy-4-[(2R)-2-[(4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
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  -11.2533   -0.3367    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1890   -0.6724    0.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1440   -1.1734   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3651   -0.5635    2.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8707    0.8433    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1354   -0.0609   -4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -2.1948   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6195   -2.2840   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.9250    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.0609   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.6422    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.9400   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    2.2293   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.0149    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    3.1703    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    4.2855   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.1121   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    2.3666   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    3.7086   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.7254   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.0003   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -1.4298   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -1.6261    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    1.1632    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1057    0.5478    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466    1.1869    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752   -1.5615    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903   -0.4139   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -2.1849   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -1.2263   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1515   -0.1513    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3573    1.1357    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483   -0.3421    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -1.1903    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530   -2.0727    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1513   -1.2756    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -0.4200    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.8516    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    1.3423    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    1.4628    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.7458   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.3248   -4.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.7583   -4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.8064   -3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -2.4359   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -2.8388   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -2.4466   -3.9706 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 19 21  1  0
 21 22  1  0
 22 23  2  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 39 47  1  0
 47 48  1  0
 47 49  1  0
 35 50  1  0
 50 51  1  0
 50 52  1  0
 15 10  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  7 59  1  0
  8 60  1  6
  9 61  1  0
  9 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
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 19 69  1  1
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 20 72  1  0
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 24 74  1  0
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 28 80  1  0
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 31 87  1  0
 32 88  1  0
 35 89  1  6
 36 90  1  0
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 40 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  1
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  6
 48103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 49108  1  0
 50109  1  6
 51110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 52115  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.623   4.856   0.861  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.890   3.697   0.520  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.613   3.682   0.031  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.018   4.790  -0.137  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.879   2.419  -0.316  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.829   1.298  -0.046  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.153   1.377   1.327  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.376  -0.058  -0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.527  -1.024  -0.377  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.156  -1.134   0.955  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.253  -0.337   1.216  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.864  -0.432   2.464  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.361  -1.312   3.398  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.273  -2.110   3.158  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.667  -2.007   1.902  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.207  -0.522   0.283  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.010  -0.892  -0.309  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.919  -0.817  -1.589  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.799  -1.380   0.380  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.241  -2.598   1.202  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.752  -1.737  -0.526  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.353  -1.505  -0.340  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.010  -0.951   0.712  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.399  -1.919  -1.367  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.016  -1.542  -1.141  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.609  -1.970   0.029  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.490  -0.228  -1.649  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.257   0.873  -0.659  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.710   2.239  -1.149  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.441   3.241  -0.070  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.278   2.595  -2.291  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.919  -0.319  -2.002  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.019   0.018  -1.258  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.853   0.469  -0.062  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.427  -0.078  -1.659  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.267  -0.556  -0.587  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.462   0.037  -0.132  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.885   1.073  -0.666  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.228  -0.575   0.988  0.00  0.00           C+0
HETATM   40  N   UNK     0       8.453   0.164   1.203  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.732  -0.425   1.007  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.736  -1.650   0.629  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.020   0.254   1.202  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.189  -0.672   0.910  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.144  -1.173  -0.518  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.503   0.032   1.129  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.365  -0.564   2.239  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.042  -1.153   3.429  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.871   0.843   2.442  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.728  -0.747  -2.960  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.135  -0.061  -4.161  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.306  -2.195  -2.975  0.00  0.00           C+0
HETATM   53  H   UNK     0     -11.438   5.001   0.097  0.00  0.00           H+0
HETATM   54  H   UNK     0     -11.194   4.590   1.798  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.008   5.748   0.987  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.960   2.385   0.323  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.540   2.497  -1.364  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.754   1.515  -0.649  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.271   1.236   1.796  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.014   0.016  -1.518  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.267  -0.661  -1.139  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.235  -2.051  -0.684  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.653   0.355   0.488  0.00  0.00           H+0
HETATM   64  H   UNK     0     -12.740   0.176   2.724  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.825  -1.401   4.379  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.918  -2.784   3.924  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.810  -2.644   1.734  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.294  -0.572   1.318  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.396  -0.666   1.124  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.993  -2.223   1.917  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.354  -2.929   1.772  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.631  -3.391   0.545  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.040  -2.214  -1.410  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.460  -3.062  -1.489  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.751  -1.536  -2.387  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.620  -2.284  -1.908  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.735  -2.925   0.129  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.099   0.061  -2.579  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.606   0.642   0.338  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.879   0.940  -0.567  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.694   2.229  -1.582  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.574   3.015   0.368  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.159   3.170   0.780  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.470   4.285  -0.432  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.018   2.112  -3.221  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.312   2.367  -1.996  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.235   3.709  -2.467  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.050  -0.725  -2.973  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.788   1.000  -1.819  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.935  -1.430  -0.115  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.481  -1.626   0.716  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.342   1.163   1.512  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.106   0.548   2.276  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.147   1.187   0.615  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.175  -1.562   1.582  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.590  -0.414  -1.120  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.710  -2.185  -0.599  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.164  -1.226  -0.948  0.00  0.00           H+0
HETATM   99  H   UNK     0      14.152  -0.151   0.260  0.00  0.00           H+0
HETATM  100  H   UNK     0      13.357   1.136   1.269  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.048  -0.342   2.039  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.465  -1.190   2.010  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.553  -2.073   3.769  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.151  -1.276   3.248  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.985  -0.420   4.270  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.804   0.852   2.782  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.849   1.342   1.444  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.505   1.463   3.091  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.856  -0.746  -3.072  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.984   0.325  -4.826  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.520  -0.758  -4.736  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.527   0.806  -3.850  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.594  -2.436  -2.158  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.205  -2.839  -2.798  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.947  -2.447  -3.971  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   56   57                                             
CONECT    6    5    7    8   58                                             
CONECT    7    6   59                                                       
CONECT    8    6    9   16   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   63                                                  
CONECT   12   11   13   64                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   10   67                                                  
CONECT   16    8   17   68                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   69                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   73                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   74   75                                             
CONECT   25   24   26   27   76                                             
CONECT   26   25   77                                                       
CONECT   27   25   28   32   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   30   31   81                                             
CONECT   30   29   82   83   84                                             
CONECT   31   29   85   86   87                                             
CONECT   32   27   33   88                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   50   89                                             
CONECT   36   35   37   90                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47   91                                             
CONECT   40   39   41   92                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   93   94                                             
CONECT   44   43   45   46   95                                             
CONECT   45   44   96   97   98                                             
CONECT   46   44   99  100  101                                             
CONECT   47   39   48   49  102                                             
CONECT   48   47  103  104  105                                             
CONECT   49   47  106  107  108                                             
CONECT   50   35   51   52  109                                             
CONECT   51   50  110  111  112                                             
CONECT   52   50  113  114  115                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  230    0
END

RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-N-{1-[(3-hydroxy-5-methoxy-5-oxo-1-phenylpentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-6-methylheptanimidate	Generator

Chemical Formula

C₃₈H₆₃N₅O₉

Average Mass

733.9480 Da

Monoisotopic Mass

733.46258 Da

IUPAC Name

methyl (3S,4S)-3-hydroxy-4-[(2R)-2-[(4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoate

Traditional Name

methyl (3S,4S)-3-hydroxy-4-[(2R)-2-[(4R)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-5-phenylpentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C38H63N5O9/c1-21(2)16-27(41-37(50)35(24(7)8)43-38(51)34(23(5)6)42-31(46)17-22(3)4)29(44)19-32(47)39-25(9)36(49)40-28(30(45)20-33(48)52-10)18-26-14-12-11-13-15-26/h11-15,21-25,27-30,34-35,44-45H,16-20H2,1-10H3,(H,39,47)(H,40,49)(H,41,50)(H,42,46)(H,43,51)

InChI Key

UIRDINUYOQOXPX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	3093433

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.68	ALOGPS
logP	2.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.26 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	195.13 m³·mol⁻¹	ChemAxon
Polarizability	82.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021369

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han JM, Jang JP, Jang JH, Ahn JS, Jung HJ: Antiangiogenic potentials of ahpatinins obtained from a Streptomyces species. Oncol Rep. 2020 Feb;43(2):625-634. doi: 10.3892/or.2019.7446. Epub 2019 Dec 24. [PubMed:31894333 ]

Showing NP-Card for Ahpatinin E (NP0019462)

MOL for NP0019462 (Ahpatinin E)

3D MOL for NP0019462 (Ahpatinin E)

3D SDF for NP0019462 (Ahpatinin E)

3D-SDF for NP0019462 (Ahpatinin E)

PDB for NP0019462 (Ahpatinin E)

3D PDB for NP0019462 (Ahpatinin E)

SMILES for NP0019462 (Ahpatinin E)

INCHI for NP0019462 (Ahpatinin E)

Structure for NP0019462 (Ahpatinin E)

3D Structure for NP0019462 (Ahpatinin E)