Np mrd loader

Showing NP-Card for Tetrafibricin (NP0022888)

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Record Information
Version2.0
Created at2021-01-06 08:02:51 UTC
Updated at2021-07-15 17:40:16 UTC
NP-MRD IDNP0022888
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetrafibricin
Provided ByNPAtlasNPAtlas Logo
Description Tetrafibricin is found in Streptomyces, Streptomyces neyagawaensis and Streptomyces neyagawaensis NR0577. Tetrafibricin was first documented in 1993 (PMID: 8360098). Based on a literature review very few articles have been published on (2E,4E,6E,8E,20E,30E,34E)-40-amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022888 (Tetrafibricin)


  Mrv1652307042108113D          

122121  0  0  0  0            999 V2000
    6.0034   -3.0890   -3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.7092   -3.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5760   -0.7181   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2624   -3.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.6780   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5249    0.1891   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6660    1.5093   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    0.3754    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4047    1.2077    1.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    2.4350    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    1.5645    2.8693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6106    2.3900    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2503    2.6377    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.7748    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.4978    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.9935    0.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2377    0.6161    0.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1154    0.5080    2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.0801   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0996    0.8961   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9087    2.1790   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1471   -0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4522    1.0029   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1001    2.1785   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    1.3999    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.9889    0.6452    1.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4947    1.3302    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034    0.3388    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7278    0.6845   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4337   -2.2636   -1.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0236   -2.3502   -1.8162 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.8709   -1.6576   -2.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7905   -2.3118   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764   -2.5273   -1.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0386   -2.4867   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720   -1.7661   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -1.6880   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318   -0.9271   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967   -0.8700    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895   -0.1046   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8697    0.0447    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    0.8529   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0614    0.9935    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9544    1.7450    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2701    0.2362    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -3.6289   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7742    2.2651    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7330   -3.5879   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9987   -1.1573   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2336   -0.3266   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0961   -0.4980    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9052    0.6284    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0022888 (Tetrafibricin)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
    6.0034   -3.0890   -3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.7092   -3.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5760   -0.7181   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2624   -3.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.6780   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    0.1891   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6660    1.5093   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    0.3754    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.2077    1.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    2.4350    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    1.5645    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.3900    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2503    2.6377    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.7748    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.4978    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.9935    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.6161    0.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022888 (Tetrafibricin)


  Mrv1652307042108113D          

122121  0  0  0  0            999 V2000
    6.0034   -3.0890   -3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.7092   -3.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5760   -0.7181   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2624   -3.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.6780   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5249    0.1891   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6660    1.5093   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    0.3754    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4047    1.2077    1.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    2.4350    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    1.5645    2.8693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6106    2.3900    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2503    2.6377    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.7748    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.4978    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.9935    0.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2377    0.6161    0.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0996    0.8961   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.9889    0.6452    1.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4947    1.3302    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034    0.3388    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4337   -2.2636   -1.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0236   -2.3502   -1.8162 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.8709   -1.6576   -2.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7905   -2.3118   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764   -2.5273   -1.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0386   -2.4867   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720   -1.7661   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -1.6880   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318   -0.9271   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5895   -0.1046   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8697    0.0447    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    0.8529   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9544    1.7450    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7394   -3.6289   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -3.6403   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -2.9987   -4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -1.3656   -4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.2254   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -1.6902   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -0.1890   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    1.6955   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.6725    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.7088    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    0.7262    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.1217    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.5890    3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    2.0927    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.4217    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.7586    4.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.7670    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    3.5130    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.7409    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.0917   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0187    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.1925    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.9670    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -0.0975   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.0601    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    2.2009   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.8364   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.0205   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    0.4103   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    2.8410   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.0325    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    2.0840    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198    0.8532    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -1.5516    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -0.9872    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    0.7506    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0261   -1.1706    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206   -1.1824    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9597    1.4023    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7742    2.2651    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6580   -0.0435   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9152    0.8838    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4173    1.0434    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0156   -0.6270    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5085   -1.2081    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0059    1.5777   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0502    0.4638    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9037   -1.2689    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1090   -1.0765   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7994   -0.2153   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8322   -3.0828   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8859   -2.4238   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6608   -2.2531   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6344   -3.1734   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -0.6435   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -1.6191   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -3.5879   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -2.4156   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965   -3.0928    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9987   -1.1573   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622   -2.2810    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2336   -0.3266   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7230   -1.4612    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3964    0.4707   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0961   -0.4980    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6036    1.4241   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9052    0.6284    2.3833 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
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 55122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022888

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO13/c1-29(39(52)20-7-5-3-2-4-6-8-21-41(54)55)40(53)28-38(51)27-37(50)25-34(47)18-11-17-33(46)24-36(49)26-35(48)23-32(45)16-10-15-30(43)13-9-14-31(44)19-12-22-42/h2-11,13,16,18,21,29-39,43-52H,12,14-15,17,19-20,22-28,42H2,1H3,(H,54,55)/b3-2+,6-4+,7-5+,13-9+,16-10+,18-11+,21-8+/t29-,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-/m1/s1

> <INCHI_KEY>
BIOWDMWPQOMXJO-YHYSRAEPSA-N

> <FORMULA>
C41H67NO13

> <MOLECULAR_WEIGHT>
781.981

> <EXACT_MASS>
781.461241221

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67827414530075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,11R,12R,15S,17R,19S,20E,23R,25R,27S,29S,30E,33R,34E,37R)-40-amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.1428341411051424

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12144760855331

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513520261099893

> <JCHEM_PKA_STRONGEST_BASIC>
9.902616158132792

> <JCHEM_POLAR_SURFACE_AREA>
282.69

> <JCHEM_REFRACTIVITY>
219.80960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,11R,12R,15S,17R,19S,20E,23R,25R,27S,29S,30E,33R,34E,37R)-40-amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022888 (Tetrafibricin)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
    6.0034   -3.0890   -3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.7092   -3.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5760   -0.7181   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2624   -3.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.6780   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    0.1891   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6660    1.5093   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    0.3754    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.2077    1.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    2.4350    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    1.5645    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.3900    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2503    2.6377    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.7748    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.4978    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.9935    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.6161    0.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1154    0.5080    2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.0801   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.8961   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9087    2.1790   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1471   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    1.0029   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1001    2.1785   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    1.3999    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.3160    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4078   -0.6185    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6881   -0.2781    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    0.0261    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097   -0.5408    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9889    0.6452    1.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4947    1.3302    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034    0.3388    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3158    0.5035    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7292    0.2087    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0611   -0.2764    0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7278    0.6845   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5334   -0.5147    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9787   -0.9789   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4337   -2.2636   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0236   -2.3502   -1.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -1.6576   -2.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7905   -2.3118   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764   -2.5273   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0386   -2.4867   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720   -1.7661   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -1.6880   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022888 (Tetrafibricin)

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       6.003  -3.089  -3.622  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.516  -1.709  -3.413  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.576  -0.718  -2.908  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.354   0.262  -3.668  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.839  -0.678  -1.645  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.525   0.189  -0.624  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.666   1.509  -1.108  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.619   0.375   0.620  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.405   1.208   1.556  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.693   2.435   0.860  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.834   1.565   2.869  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.611   2.390   2.815  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.250   2.638   4.189  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.465   1.775   2.133  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.811   2.498   1.244  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.627   1.994   0.486  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.238   0.616   0.880  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.115   0.508   2.224  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.845   0.080  -0.008  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.100   0.896  -0.035  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.909   2.179  -0.527  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.188   0.147  -0.776  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.452   1.003  -0.823  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.100   2.179  -1.499  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.936   1.400   0.524  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.354   0.316   1.446  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.408  -0.619   1.718  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.688  -0.278   1.127  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.769   0.026   1.795  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.110  -0.541   1.505  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.989   0.645   1.177  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.495   1.330   0.068  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.403   0.339   0.958  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.316   0.503   1.910  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.729   0.209   1.716  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.061  -0.276   0.319  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.728   0.685  -0.653  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.533  -0.515   0.187  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.979  -0.979  -1.149  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.434  -2.264  -1.648  0.00  0.00           C+0
HETATM   41  N   UNK     0     -14.024  -2.350  -1.816  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.871  -1.658  -2.700  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.790  -2.312  -3.551  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.776  -2.527  -1.462  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.039  -2.487  -0.681  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.072  -1.766  -1.007  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.333  -1.688  -0.280  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.332  -0.927  -0.659  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.597  -0.870   0.097  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.589  -0.105  -0.293  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.870   0.045   0.353  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.775   0.853  -0.154  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.061   0.994   0.507  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.954   1.745   0.069  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.270   0.236   1.683  0.00  0.00           O+0
HETATM   56  H   UNK     0       5.739  -3.629  -2.712  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.724  -3.640  -4.263  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.064  -2.999  -4.221  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.805  -1.366  -4.486  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.833  -0.225  -1.833  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.606  -1.690  -1.238  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.502  -0.189  -0.359  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.593   1.696  -1.409  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.545  -0.673   1.038  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.651   0.709   0.296  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.428   0.726   1.642  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.921   3.122   1.554  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.664   0.589   3.423  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.625   2.093   3.467  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.808   3.422   2.437  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.975   1.759   4.593  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.168   0.767   2.346  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.154   3.513   1.057  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.192   2.741   0.691  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.889   2.092  -0.585  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.179  -0.019   0.777  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.765   1.192   2.492  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.047  -0.967   0.357  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.446  -0.098  -1.054  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.420   1.060   1.036  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.568   2.201  -1.447  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.336  -0.836  -0.334  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.856   0.021  -1.822  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.198   0.410  -1.358  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.808   2.841  -1.465  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.194   2.033   1.065  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.810   2.084   0.362  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.520   0.853   2.457  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.721  -1.552   1.717  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.741  -0.987   0.309  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.659   0.751   2.624  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.026  -1.171   0.580  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.521  -1.182   2.281  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.960   1.402   2.021  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.774   2.265   0.016  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.658  -0.044  -0.045  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.915   0.884   2.865  0.00  0.00           H+0
HETATM   98  H   UNK     0     -14.417   1.043   1.969  0.00  0.00           H+0
HETATM   99  H   UNK     0     -14.016  -0.627   2.407  0.00  0.00           H+0
HETATM  100  H   UNK     0     -13.508  -1.208   0.117  0.00  0.00           H+0
HETATM  101  H   UNK     0     -14.006   1.578  -0.398  0.00  0.00           H+0
HETATM  102  H   UNK     0     -16.050   0.464   0.411  0.00  0.00           H+0
HETATM  103  H   UNK     0     -15.904  -1.269   0.935  0.00  0.00           H+0
HETATM  104  H   UNK     0     -17.109  -1.077  -1.155  0.00  0.00           H+0
HETATM  105  H   UNK     0     -15.799  -0.215  -1.957  0.00  0.00           H+0
HETATM  106  H   UNK     0     -15.832  -3.083  -0.986  0.00  0.00           H+0
HETATM  107  H   UNK     0     -15.886  -2.424  -2.676  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.661  -2.253  -2.767  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.634  -3.173  -1.345  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.158  -0.644  -2.566  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.101  -1.619  -4.193  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.733  -3.588  -1.865  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.884  -2.416  -0.867  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.097  -3.093   0.209  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.999  -1.157  -1.914  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.462  -2.281   0.616  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.234  -0.327  -1.545  0.00  0.00           H+0
HETATM  118  H   UNK     0      13.723  -1.461   0.991  0.00  0.00           H+0
HETATM  119  H   UNK     0      14.396   0.471  -1.206  0.00  0.00           H+0
HETATM  120  H   UNK     0      16.096  -0.498   1.252  0.00  0.00           H+0
HETATM  121  H   UNK     0      16.604   1.424  -1.055  0.00  0.00           H+0
HETATM  122  H   UNK     0      18.905   0.628   2.383  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   42   59                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   60   61                                             
CONECT    6    5    7    8   62                                             
CONECT    7    6   63                                                       
CONECT    8    6    9   64   65                                             
CONECT    9    8   10   11   66                                             
CONECT   10    9   67                                                       
CONECT   11    9   12   68   69                                             
CONECT   12   11   13   14   70                                             
CONECT   13   12   71                                                       
CONECT   14   12   15   72                                                  
CONECT   15   14   16   73                                                  
CONECT   16   15   17   74   75                                             
CONECT   17   16   18   19   76                                             
CONECT   18   17   77                                                       
CONECT   19   17   20   78   79                                             
CONECT   20   19   21   22   80                                             
CONECT   21   20   81                                                       
CONECT   22   20   23   82   83                                             
CONECT   23   22   24   25   84                                             
CONECT   24   23   85                                                       
CONECT   25   23   26   86   87                                             
CONECT   26   25   27   28   88                                             
CONECT   27   26   89                                                       
CONECT   28   26   29   90                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   31   92   93                                             
CONECT   31   30   32   33   94                                             
CONECT   32   31   95                                                       
CONECT   33   31   34   96                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   36   98   99                                             
CONECT   36   35   37   38  100                                             
CONECT   37   36  101                                                       
CONECT   38   36   39  102  103                                             
CONECT   39   38   40  104  105                                             
CONECT   40   39   41  106  107                                             
CONECT   41   40  108  109                                                  
CONECT   42    2   43   44  110                                             
CONECT   43   42  111                                                       
CONECT   44   42   45  112  113                                             
CONECT   45   44   46  114                                                  
CONECT   46   45   47  115                                                  
CONECT   47   46   48  116                                                  
CONECT   48   47   49  117                                                  
CONECT   49   48   50  118                                                  
CONECT   50   49   51  119                                                  
CONECT   51   50   52  120                                                  
CONECT   52   51   53  121                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  122                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   55                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  242    0
END
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3D PDB for NP0022888 (Tetrafibricin)

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SMILES for NP0022888 (Tetrafibricin)
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H]
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INCHI for NP0022888 (Tetrafibricin)
InChI=1S/C41H67NO13/c1-29(39(52)20-7-5-3-2-4-6-8-21-41(54)55)40(53)28-38(51)27-37(50)25-34(47)18-11-17-33(46)24-36(49)26-35(48)23-32(45)16-10-15-30(43)13-9-14-31(44)19-12-22-42/h2-11,13,16,18,21,29-39,43-52H,12,14-15,17,19-20,22-28,42H2,1H3,(H,54,55)/b3-2+,6-4+,7-5+,13-9+,16-10+,18-11+,21-8+/t29-,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E,4E,6E,8E,20E,30E,34E)-40-Amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoateGenerator
Chemical FormulaC41H67NO13
Average Mass781.9810 Da
Monoisotopic Mass781.46124 Da
IUPAC Name(2E,4E,6E,8E,11R,12R,15S,17R,19S,20E,23R,25R,27S,29S,30E,33R,34E,37R)-40-amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoic acid
Traditional Name(2E,4E,6E,8E,11R,12R,15S,17R,19S,20E,23R,25R,27S,29S,30E,33R,34E,37R)-40-amino-11,15,17,19,23,25,27,29,33,37-decahydroxy-12-methyl-13-oxotetraconta-2,4,6,8,20,30,34-heptaenoic acid
CAS Registry NumberNot Available
SMILES
CC(C(O)C\C=C\C=C\C=C\C=C\C(O)=O)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)\C=C\CC(O)CCCN
InChI Identifier
InChI=1S/C41H67NO13/c1-29(39(52)20-7-5-3-2-4-6-8-21-41(54)55)40(53)28-38(51)27-37(50)25-34(47)18-11-17-33(46)24-36(49)26-35(48)23-32(45)16-10-15-30(43)13-9-14-31(44)19-12-22-42/h2-11,13,16,18,21,29-39,43-52H,12,14-15,17,19-20,22-28,42H2,1H3,(H,54,55)/b3-2+,6-4+,7-5+,13-9+,16-10+,18-11+,21-8+
InChI KeyBIOWDMWPQOMXJO-YHYSRAEPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces neyagawaensisLOTUS Database
Streptomyces neyagawaensis NR0577Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.8ALOGPS
logP-3.1ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.51ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area282.69 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity219.81 m³·mol⁻¹ChemAxon
Polarizability88.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004966  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8072769  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9897108  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kamiyama T, Itezono Y, Umino T, Satoh T, Nakayama N, Yokose K: Tetrafibricin, a novel fibrinogen receptor antagonist. II. Structural elucidation. J Antibiot (Tokyo). 1993 Jul;46(7):1047-54. doi: 10.7164/antibiotics.46.1047. [PubMed:8360098  ]